Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Gregory Solan' _publ_contact_author_address ; Department of Chemistry University of Leicester George Porter Building 1A3 Leicester LE1 7RH UNITED KINGDOM ; _publ_contact_author_email GAS8@LE.AC.UK _publ_section_title ; Sterically variable dizinc complexes bearing bis(iminopyridyl)phenolate ligands: synthesis, structures and reactivity studies ; loop_ _publ_author_name 'Gregory Solan' 'Yohan D. M. Champouret' 'William J. Nodes' 'Jason Scrimshire' 'Kuldip Singh' ; I.Young ; data_06007a _database_code_depnum_ccdc_archive 'CCDC 651128' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C48 H55 B F4 N4 O5 Zn2)(C H1.5 0.5N)0.25( H2 O)' _chemical_formula_sum 'C49 H57 B F4 N4.50 O5.25 Zn2' _chemical_formula_weight 1010.54 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.005(3) _cell_length_b 16.307(3) _cell_length_c 22.415(4) _cell_angle_alpha 79.668(3) _cell_angle_beta 85.727(3) _cell_angle_gamma 66.039(3) _cell_volume 4930.6(14) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 929 _cell_measurement_theta_min 2.889 _cell_measurement_theta_max 24.360 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2102 _exptl_absorpt_coefficient_mu 1.038 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.799 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_process_details ; absorption correction based on 13598 reflections(SADABS);Rint 0.0463 before correction and 0.0356 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38847 _diffrn_reflns_av_R_equivalents 0.0510 _diffrn_reflns_av_sigmaI/netI 0.0998 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 26.00 _reflns_number_total 19140 _reflns_number_gt 12481 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; the disordered oxygen atom of the H2O has been made half occupancy and the H atoms have been removed but are however included in formula. 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^)+(0.0608P)^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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19140 _refine_ls_number_parameters 1214 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0987 _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.1426 _refine_ls_wR_factor_gt 0.1291 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.54270(4) 0.85350(3) 0.26313(2) 0.02496(13) Uani 1 1 d . . . Zn2 Zn 0.65215(4) 0.85898(3) 0.37475(2) 0.02712(13) Uani 1 1 d . . . O1 O 0.5598(2) 0.8072(2) 0.35299(12) 0.0290(7) Uani 1 1 d . . . O2 O 0.7545(2) 0.8041(2) 0.31418(14) 0.0375(8) Uani 1 1 d . . . O3 O 0.6773(2) 0.7913(2) 0.23810(13) 0.0387(8) Uani 1 1 d . . . O4 O 0.4941(2) 0.9847(2) 0.26988(14) 0.0391(8) Uani 1 1 d . . . O5 O 0.5592(2) 0.9860(2) 0.35609(15) 0.0387(8) Uani 1 1 d . . . N1 N 0.4963(3) 0.8886(2) 0.17134(15) 0.0266(8) Uani 1 1 d . . . N2 N 0.4115(2) 0.8389(2) 0.27060(16) 0.0266(8) Uani 1 1 d . . . N3 N 0.7060(3) 0.7478(2) 0.44379(15) 0.0272(8) Uani 1 1 d . . . N4 N 0.7467(3) 0.8945(3) 0.41959(16) 0.0298(9) Uani 1 1 d . . . C1 C 0.7513(3) 0.9828(3) 0.4084(2) 0.0311(11) Uani 1 1 d . . . C2 C 0.6979(4) 1.0469(4) 0.4445(2) 0.0409(13) Uani 1 1 d . . . C3 C 0.6994(4) 1.1333(4) 0.4301(3) 0.0576(16) Uani 1 1 d . . . H3 H 0.6641 1.1779 0.4547 0.069 Uiso 1 1 calc R . . C4 C 0.7509(4) 1.1551(4) 0.3811(3) 0.0576(16) Uani 1 1 d . . . H4 H 0.7506 1.2144 0.3717 0.069 Uiso 1 1 calc R . . C5 C 0.8030(4) 1.0902(4) 0.3458(3) 0.0491(14) Uani 1 1 d . . . H5 H 0.8389 1.1051 0.3121 0.059 Uiso 1 1 calc R . . C6 C 0.8041(3) 1.0038(3) 0.3587(2) 0.0365(12) Uani 1 1 d . . . C7 C 0.8614(4) 0.9353(3) 0.3167(2) 0.0424(13) Uani 1 1 d . . . H7 H 0.8521 0.8777 0.3317 0.051 Uiso 1 1 calc R . . C8 C 0.9698(4) 0.9131(4) 0.3169(3) 0.0676(18) Uani 1 1 d . . . H8A H 1.0044 0.8638 0.2936 0.101 Uiso 1 1 calc R . . H8B H 0.9938 0.8939 0.3588 0.101 Uiso 1 1 calc R . . H8C H 0.9814 0.9672 0.2986 0.101 Uiso 1 1 calc R . . C9 C 0.8217(5) 0.9706(5) 0.2523(3) 0.078(2) Uani 1 1 d . . . H9A H 0.8337 1.0251 0.2357 0.117 Uiso 1 1 calc R . . H9B H 0.7514 0.9859 0.2528 0.117 Uiso 1 1 calc R . . H9C H 0.8544 0.9236 0.2270 0.117 Uiso 1 1 calc R . . C10 C 0.6379(4) 1.0274(4) 0.4981(3) 0.0547(15) Uani 1 1 d . . . H10 H 0.6377 0.9661 0.4980 0.066 Uiso 1 1 calc R . . C11 C 0.5322(4) 1.0972(4) 0.4937(3) 0.0676(18) Uani 1 1 d . . . H11A H 0.5304 1.1575 0.4955 0.101 Uiso 1 1 calc R . . H11B H 0.4945 1.0803 0.5276 0.101 Uiso 1 1 calc R . . H11C H 0.5040 1.0985 0.4554 0.101 Uiso 1 1 calc R . . C12 C 0.6821(5) 1.0247(5) 0.5584(3) 0.081(2) Uani 1 1 d . . . H12A H 0.7514 0.9838 0.5596 0.122 Uiso 1 1 calc R . . H12B H 0.6479 1.0026 0.5922 0.122 Uiso 1 1 calc R . . H12C H 0.6754 1.0860 0.5619 0.122 Uiso 1 1 calc R . . C13 C 0.8078(3) 0.8264(3) 0.4531(2) 0.0303(11) Uani 1 1 d . . . C14 C 0.8923(4) 0.8274(4) 0.4845(2) 0.0500(14) Uani 1 1 d . . . H14A H 0.9532 0.7938 0.4644 0.075 Uiso 1 1 calc R . . H14B H 0.8941 0.7987 0.5270 0.075 Uiso 1 1 calc R . . H14C H 0.8846 0.8904 0.4827 0.075 Uiso 1 1 calc R . . C15 C 0.7929(3) 0.7401(3) 0.46227(18) 0.0285(10) Uani 1 1 d . . . C16 C 0.8628(3) 0.6577(3) 0.4871(2) 0.0351(11) Uani 1 1 d . . . H16 H 0.9232 0.6537 0.5005 0.042 Uiso 1 1 calc R . . C17 C 0.8439(3) 0.5811(3) 0.4920(2) 0.0370(12) Uani 1 1 d . . . H17 H 0.8920 0.5232 0.5077 0.044 Uiso 1 1 calc R . . C18 C 0.7545(4) 0.5889(3) 0.47389(19) 0.0352(11) Uani 1 1 d . . . H18 H 0.7405 0.5363 0.4776 0.042 Uiso 1 1 calc R . . C19 C 0.6843(3) 0.6746(3) 0.45005(18) 0.0287(10) Uani 1 1 d . . . C20 C 0.5856(3) 0.6837(3) 0.43405(19) 0.0287(10) Uani 1 1 d . . . C21 C 0.5488(4) 0.6237(3) 0.4682(2) 0.0408(13) Uani 1 1 d . . . H21 H 0.5860 0.5811 0.5011 0.049 Uiso 1 1 calc R . . C22 C 0.4602(4) 0.6247(4) 0.4552(2) 0.0465(14) Uani 1 1 d . . . H22 H 0.4366 0.5834 0.4791 0.056 Uiso 1 1 calc R . . C23 C 0.4066(4) 0.6856(3) 0.4078(2) 0.0391(12) Uani 1 1 d . . . H23 H 0.3458 0.6854 0.3989 0.047 Uiso 1 1 calc R . . C24 C 0.4378(3) 0.7478(3) 0.37224(19) 0.0278(10) Uani 1 1 d . . . C25 C 0.5286(3) 0.7482(3) 0.38540(18) 0.0257(10) Uani 1 1 d . . . C26 C 0.3735(3) 0.8115(3) 0.3221(2) 0.0278(10) Uani 1 1 d . . . C27 C 0.2717(3) 0.8397(3) 0.3277(2) 0.0367(12) Uani 1 1 d . . . H27 H 0.2437 0.8216 0.3644 0.044 Uiso 1 1 calc R . . C28 C 0.2136(3) 0.8933(3) 0.2796(2) 0.0402(12) Uani 1 1 d . . . H28 H 0.1448 0.9134 0.2832 0.048 Uiso 1 1 calc R . . C29 C 0.2542(3) 0.9187(3) 0.2255(2) 0.0370(12) Uani 1 1 d . . . H29 H 0.2144 0.9541 0.1915 0.044 Uiso 1 1 calc R . . C30 C 0.3529(3) 0.8912(3) 0.2229(2) 0.0284(10) Uani 1 1 d . . . C31 C 0.4053(3) 0.9120(3) 0.1665(2) 0.0297(10) Uani 1 1 d . . . C32 C 0.3479(4) 0.9579(4) 0.1093(2) 0.0467(14) Uani 1 1 d . . . H32A H 0.3924 0.9611 0.0755 0.070 Uiso 1 1 calc R . . H32B H 0.3022 1.0196 0.1141 0.070 Uiso 1 1 calc R . . H32C H 0.3115 0.9231 0.1009 0.070 Uiso 1 1 calc R . . C33 C 0.5612(3) 0.8917(3) 0.12185(19) 0.0290(10) Uani 1 1 d . . . C34 C 0.5769(3) 0.9698(3) 0.0994(2) 0.0322(11) Uani 1 1 d . . . C35 C 0.6516(4) 0.9633(3) 0.0567(2) 0.0388(12) Uani 1 1 d . . . H35 H 0.6637 1.0158 0.0407 0.047 Uiso 1 1 calc R . . C36 C 0.7072(4) 0.8824(4) 0.0377(2) 0.0501(15) Uani 1 1 d . . . H36 H 0.7575 0.8793 0.0087 0.060 Uiso 1 1 calc R . . C37 C 0.6908(4) 0.8053(4) 0.0605(2) 0.0470(14) Uani 1 1 d . . . H37 H 0.7301 0.7495 0.0470 0.056 Uiso 1 1 calc R . . C38 C 0.6175(3) 0.8080(3) 0.10294(19) 0.0333(11) Uani 1 1 d . . . C39 C 0.5981(4) 0.7238(3) 0.1281(2) 0.0374(12) Uani 1 1 d . . . H39 H 0.5775 0.7276 0.1714 0.045 Uiso 1 1 calc R . . C40 C 0.5146(4) 0.7211(4) 0.0949(3) 0.0562(16) Uani 1 1 d . . . H40A H 0.5315 0.7195 0.0519 0.084 Uiso 1 1 calc R . . H40B H 0.4553 0.7755 0.0988 0.084 Uiso 1 1 calc R . . H40C H 0.5033 0.6667 0.1126 0.084 Uiso 1 1 calc R . . C41 C 0.6870(4) 0.6355(3) 0.1277(2) 0.0562(16) Uani 1 1 d . . . H41A H 0.7071 0.6279 0.0858 0.084 Uiso 1 1 calc R . . H41B H 0.6711 0.5845 0.1476 0.084 Uiso 1 1 calc R . . H41C H 0.7404 0.6370 0.1496 0.084 Uiso 1 1 calc R . . C42 C 0.5207(4) 1.0598(3) 0.1208(2) 0.0420(13) Uani 1 1 d . . . H42 H 0.4674 1.0537 0.1484 0.050 Uiso 1 1 calc R . . C43 C 0.4736(5) 1.1339(4) 0.0666(3) 0.076(2) Uani 1 1 d . . . H43A H 0.5242 1.1373 0.0372 0.114 Uiso 1 1 calc R . . H43B H 0.4399 1.1926 0.0805 0.114 Uiso 1 1 calc R . . H43C H 0.4266 1.1192 0.0474 0.114 Uiso 1 1 calc R . . C44 C 0.5856(5) 1.0846(5) 0.1563(3) 0.080(2) Uani 1 1 d . . . H44A H 0.6186 1.0339 0.1886 0.120 Uiso 1 1 calc R . . H44B H 0.5458 1.1388 0.1742 0.120 Uiso 1 1 calc R . . H44C H 0.6343 1.0973 0.1291 0.120 Uiso 1 1 calc R . . C45 C 0.7532(3) 0.7791(3) 0.2649(2) 0.0301(11) Uani 1 1 d . . . C46 C 0.8481(3) 0.7308(4) 0.2349(2) 0.0508(15) Uani 1 1 d . . . H46A H 0.9010 0.7354 0.2554 0.076 Uiso 1 1 calc R . . H46B H 0.8457 0.7588 0.1922 0.076 Uiso 1 1 calc R . . H46C H 0.8598 0.6666 0.2375 0.076 Uiso 1 1 calc R . . C47 C 0.5015(3) 1.0226(3) 0.3121(2) 0.0337(11) Uani 1 1 d . . . C48 C 0.4346(4) 1.1215(3) 0.3103(3) 0.0585(16) Uani 1 1 d . . . H48A H 0.4333 1.1547 0.2691 0.088 Uiso 1 1 calc R . . H48B H 0.4583 1.1476 0.3385 0.088 Uiso 1 1 calc R . . H48C H 0.3686 1.1266 0.3221 0.088 Uiso 1 1 calc R . . B1 B 0.1521(5) 0.6668(7) 0.4152(4) 0.073(2) Uani 1 1 d . . . F1 F 0.2330(3) 0.6067(3) 0.45455(19) 0.1045(15) Uani 1 1 d . . . F2 F 0.1372(2) 0.7525(2) 0.42629(14) 0.0629(9) Uani 1 1 d . . . F3 F 0.1826(3) 0.6627(3) 0.35514(17) 0.0898(12) Uani 1 1 d . . . F4 F 0.0766(4) 0.6493(4) 0.4295(3) 0.158(3) Uani 1 1 d . . . Zn1' Zn 0.13678(4) 0.51344(4) 0.17540(2) 0.02830(14) Uani 1 1 d . . . Zn2' Zn -0.03566(4) 0.44713(3) 0.18900(2) 0.02550(13) Uani 1 1 d . . . O1' O -0.0002(2) 0.5442(2) 0.14046(13) 0.0303(7) Uani 1 1 d . . . O2' O 0.0920(2) 0.3417(2) 0.18227(14) 0.0342(8) Uani 1 1 d . . . O3' O 0.2036(2) 0.3962(2) 0.14787(14) 0.0346(8) Uani 1 1 d . . . O4' O 0.1004(2) 0.5063(2) 0.26135(13) 0.0412(9) Uani 1 1 d . . . O5' O -0.0409(2) 0.4903(2) 0.26681(13) 0.0354(8) Uani 1 1 d . . . N1' N 0.2702(3) 0.5221(3) 0.19738(16) 0.0304(9) Uani 1 1 d . . . N2' N 0.1108(3) 0.6478(2) 0.14461(16) 0.0299(9) Uani 1 1 d . . . N3' N -0.1129(2) 0.4512(2) 0.11407(15) 0.0245(8) Uani 1 1 d . . . N4' N -0.1151(2) 0.3712(2) 0.22811(15) 0.0247(8) Uani 1 1 d . . . C1' C -0.1257(3) 0.3458(3) 0.29275(19) 0.0286(10) Uani 1 1 d . . . C2' C -0.0515(4) 0.2722(3) 0.3249(2) 0.0362(12) Uani 1 1 d . . . C3' C -0.0639(4) 0.2516(4) 0.3872(2) 0.0499(14) Uani 1 1 d . . . H3' H -0.0161 0.1995 0.4100 0.060 Uiso 1 1 calc R . . C4' C -0.1449(5) 0.3061(4) 0.4159(2) 0.0522(15) Uani 1 1 d . . . H4' H -0.1519 0.2922 0.4586 0.063 Uiso 1 1 calc R . . C5' C -0.2154(4) 0.3801(4) 0.3836(2) 0.0457(14) Uani 1 1 d . . . H5' H -0.2706 0.4172 0.4043 0.055 Uiso 1 1 calc R . . C6' C -0.2083(3) 0.4025(3) 0.3213(2) 0.0334(11) Uani 1 1 d . . . C7' C -0.2859(4) 0.4856(3) 0.2861(2) 0.0452(13) Uani 1 1 d . . . H7' H -0.2643 0.4907 0.2428 0.054 Uiso 1 1 calc R . . C8' C -0.3830(5) 0.4797(5) 0.2878(5) 0.134(4) Uani 1 1 d . . . H8'1 H -0.4289 0.5330 0.2618 0.201 Uiso 1 1 calc R . . H8'2 H -0.4076 0.4779 0.3295 0.201 Uiso 1 1 calc R . . H8'3 H -0.3760 0.4243 0.2730 0.201 Uiso 1 1 calc R . . C9' C -0.2974(5) 0.5706(4) 0.3081(3) 0.084(2) Uani 1 1 d . . . H9'1 H -0.3316 0.6234 0.2773 0.126 Uiso 1 1 calc R . . H9'2 H -0.2329 0.5686 0.3155 0.126 Uiso 1 1 calc R . . H9'3 H -0.3352 0.5756 0.3458 0.126 Uiso 1 1 calc R . . C10' C 0.0412(4) 0.2145(3) 0.2942(3) 0.0466(14) Uani 1 1 d . . . H10' H 0.0363 0.2411 0.2502 0.056 Uiso 1 1 calc R . . C11' C 0.1301(4) 0.2212(5) 0.3198(3) 0.086(2) Uani 1 1 d . . . H11D H 0.1369 0.1958 0.3631 0.128 Uiso 1 1 calc R . . H11E H 0.1209 0.2852 0.3142 0.128 Uiso 1 1 calc R . . H11F H 0.1891 0.1870 0.2982 0.128 Uiso 1 1 calc R . . C12' C 0.0519(6) 0.1166(4) 0.2990(4) 0.110(3) Uani 1 1 d . . . H12D H 0.0561 0.0888 0.3418 0.165 Uiso 1 1 calc R . . H12E H 0.1114 0.0823 0.2779 0.165 Uiso 1 1 calc R . . H12F H -0.0048 0.1158 0.2805 0.165 Uiso 1 1 calc R . . C13' C -0.1518(3) 0.3449(3) 0.18984(19) 0.0277(10) Uani 1 1 d . . . C14' C -0.2017(4) 0.2810(4) 0.2050(2) 0.0489(14) Uani 1 1 d . . . H14D H -0.1651 0.2258 0.1875 0.073 Uiso 1 1 calc R . . H14E H -0.2680 0.3103 0.1884 0.073 Uiso 1 1 calc R . . H14F H -0.2049 0.2649 0.2492 0.073 Uiso 1 1 calc R . . C15' C -0.1481(3) 0.3853(3) 0.12474(19) 0.0274(10) Uani 1 1 d . . . C16' C -0.1824(3) 0.3606(3) 0.0792(2) 0.0353(11) Uani 1 1 d . . . H16' H -0.2056 0.3135 0.0876 0.042 Uiso 1 1 calc R . . C17' C -0.1827(3) 0.4051(3) 0.0205(2) 0.0384(12) Uani 1 1 d . . . H17' H -0.2061 0.3889 -0.0119 0.046 Uiso 1 1 calc R . . C18' C -0.1490(3) 0.4729(3) 0.0096(2) 0.0344(11) Uani 1 1 d . . . H18' H -0.1490 0.5038 -0.0306 0.041 Uiso 1 1 calc R . . C19' C -0.1142(3) 0.4972(3) 0.05748(18) 0.0265(10) Uani 1 1 d . . . C20' C -0.0842(3) 0.5746(3) 0.04630(19) 0.0274(10) Uani 1 1 d . . . C21' C -0.1094(3) 0.6323(3) -0.0103(2) 0.0353(11) Uani 1 1 d . . . H21' H -0.1424 0.6180 -0.0388 0.042 Uiso 1 1 calc R . . C22' C -0.0886(4) 0.7078(3) -0.0262(2) 0.0407(12) Uani 1 1 d . . . H22' H -0.1048 0.7435 -0.0653 0.049 Uiso 1 1 calc R . . C23' C -0.0439(3) 0.7309(3) 0.0156(2) 0.0359(12) Uani 1 1 d . . . H23' H -0.0307 0.7840 0.0054 0.043 Uiso 1 1 calc R . . C24' C -0.0177(3) 0.6775(3) 0.0726(2) 0.0292(10) Uani 1 1 d . . . C25' C -0.0330(3) 0.5964(3) 0.08801(19) 0.0261(10) Uani 1 1 d . . . C26' C 0.0314(4) 0.7088(3) 0.1136(2) 0.0329(11) Uani 1 1 d . . . C27' C -0.0005(4) 0.8009(3) 0.1173(2) 0.0394(12) Uani 1 1 d . . . H27' H -0.0572 0.8438 0.0958 0.047 Uiso 1 1 calc R . . C28' C 0.0492(4) 0.8299(3) 0.1515(2) 0.0470(14) Uani 1 1 d . . . H28' H 0.0261 0.8922 0.1554 0.056 Uiso 1 1 calc R . . C29' C 0.1337(4) 0.7668(3) 0.1804(2) 0.0432(13) Uani 1 1 d . . . H29' H 0.1713 0.7855 0.2029 0.052 Uiso 1 1 calc R . . C30' C 0.1628(3) 0.6761(3) 0.1760(2) 0.0328(11) Uani 1 1 d . . . C31' C 0.2564(3) 0.6037(3) 0.2012(2) 0.0338(11) Uani 1 1 d . . . C32' C 0.3269(4) 0.6326(4) 0.2260(2) 0.0466(14) Uani 1 1 d . . . H32D H 0.3013 0.6555 0.2639 0.070 Uiso 1 1 calc R . . H32E H 0.3361 0.6808 0.1965 0.070 Uiso 1 1 calc R . . H32F H 0.3897 0.5805 0.2337 0.070 Uiso 1 1 calc R . . C33' C 0.3623(3) 0.4463(3) 0.2111(2) 0.0324(11) Uani 1 1 d . . . C34' C 0.3904(3) 0.4046(3) 0.2711(2) 0.0353(12) Uani 1 1 d . . . C35' C 0.4795(4) 0.3293(3) 0.2796(2) 0.0418(13) Uani 1 1 d . . . H35' H 0.5007 0.2994 0.3196 0.050 Uiso 1 1 calc R . . C36' C 0.5368(4) 0.2976(3) 0.2314(2) 0.0420(13) Uani 1 1 d . . . H36' H 0.5978 0.2470 0.2383 0.050 Uiso 1 1 calc R . . C37' C 0.5069(4) 0.3381(3) 0.1736(2) 0.0416(13) Uani 1 1 d . . . H37' H 0.5472 0.3144 0.1408 0.050 Uiso 1 1 calc R . . C38' C 0.4192(3) 0.4130(3) 0.1612(2) 0.0335(11) Uani 1 1 d . . . C39' C 0.3874(4) 0.4611(3) 0.0974(2) 0.0385(12) Uani 1 1 d . . . H39' H 0.3151 0.4958 0.0982 0.046 Uiso 1 1 calc R . . C40' C 0.4094(4) 0.3961(4) 0.0517(2) 0.0500(14) Uani 1 1 d . . . H40D H 0.4800 0.3617 0.0494 0.075 Uiso 1 1 calc R . . H40E H 0.3846 0.4311 0.0118 0.075 Uiso 1 1 calc R . . H40F H 0.3775 0.3540 0.0648 0.075 Uiso 1 1 calc R . . C41' C 0.4328(5) 0.5297(4) 0.0759(3) 0.072(2) Uani 1 1 d . . . H41D H 0.4120 0.5756 0.1027 0.107 Uiso 1 1 calc R . . H41E H 0.4116 0.5594 0.0344 0.107 Uiso 1 1 calc R . . H41F H 0.5041 0.4982 0.0769 0.107 Uiso 1 1 calc R . . C42' C 0.3282(4) 0.4360(4) 0.3252(2) 0.0452(13) Uani 1 1 d . . . H42' H 0.2697 0.4920 0.3101 0.054 Uiso 1 1 calc R . . C43' C 0.2924(4) 0.3639(4) 0.3568(3) 0.0704(19) Uani 1 1 d . . . H43D H 0.2623 0.3460 0.3269 0.106 Uiso 1 1 calc R . . H43E H 0.2442 0.3889 0.3878 0.106 Uiso 1 1 calc R . . H43F H 0.3476 0.3106 0.3759 0.106 Uiso 1 1 calc R . . C44' C 0.3814(4) 0.4604(4) 0.3692(2) 0.0672(19) Uani 1 1 d . . . H44D H 0.4352 0.4053 0.3879 0.101 Uiso 1 1 calc R . . H44E H 0.3361 0.4880 0.4008 0.101 Uiso 1 1 calc R . . H44F H 0.4074 0.5037 0.3475 0.101 Uiso 1 1 calc R . . C45' C 0.1752(3) 0.3325(3) 0.16305(19) 0.0300(11) Uani 1 1 d . . . C46' C 0.2482(4) 0.2386(3) 0.1572(2) 0.0463(13) Uani 1 1 d . . . H46D H 0.2203 0.1943 0.1737 0.069 Uiso 1 1 calc R . . H46E H 0.3072 0.2252 0.1799 0.069 Uiso 1 1 calc R . . H46F H 0.2646 0.2350 0.1144 0.069 Uiso 1 1 calc R . . C47' C 0.0249(4) 0.5045(3) 0.2889(2) 0.0352(11) Uani 1 1 d . . . C48' C 0.0114(4) 0.5219(5) 0.3532(2) 0.0636(18) Uani 1 1 d . . . H48D H -0.0570 0.5608 0.3599 0.095 Uiso 1 1 calc R . . H48E H 0.0530 0.5522 0.3608 0.095 Uiso 1 1 calc R . . H48F H 0.0294 0.4639 0.3810 0.095 Uiso 1 1 calc R . . B1' B 0.0441(6) 0.0893(5) 0.1220(4) 0.060(2) Uani 1 1 d . . . F1' F 0.0812(5) 0.0543(4) 0.0719(3) 0.184(3) Uani 1 1 d . . . F2' F -0.0386(3) 0.1576(3) 0.1071(2) 0.1309(19) Uani 1 1 d . . . F3' F 0.1112(4) 0.1178(3) 0.1378(2) 0.1309(19) Uani 1 1 d . . . F4' F 0.0355(3) 0.0260(3) 0.1666(2) 0.1012(15) Uani 1 1 d . . . C49 C 0.1540(8) 0.9167(8) 0.9800(6) 0.163(5) Uani 1 1 d . . . H49A H 0.1809 0.9447 0.9451 0.245 Uiso 1 1 calc R . . H49B H 0.1428 0.9513 1.0134 0.245 Uiso 1 1 calc R . . H49C H 0.0921 0.9168 0.9687 0.245 Uiso 1 1 calc R . . C50 C 0.2199(11) 0.8272(11) 0.9986(9) 0.209(8) Uani 1 1 d . . . N5 N 0.2717(12) 0.7603(9) 1.0038(12) 0.394(15) Uani 1 1 d . . . O6 O 0.9518(8) 0.0203(8) 0.5280(6) 0.139(6) Uani 0.50 1 d P . . 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 0.0263(3) 0.0277(3) 0.0223(3) -0.0021(2) -0.0003(2) -0.0130(2) Zn2 0.0298(3) 0.0316(3) 0.0247(3) -0.0027(2) -0.0011(2) -0.0177(2) O1 0.0307(17) 0.0377(18) 0.0251(16) 0.0033(14) -0.0034(13) -0.0231(15) O2 0.0325(19) 0.058(2) 0.0328(18) -0.0159(17) 0.0040(15) -0.0261(17) O3 0.0278(18) 0.056(2) 0.0304(18) -0.0153(16) 0.0018(14) -0.0117(17) O4 0.059(2) 0.0282(18) 0.0316(18) -0.0064(15) -0.0056(16) -0.0173(17) O5 0.043(2) 0.0321(19) 0.044(2) -0.0093(16) -0.0088(16) -0.0153(17) N1 0.031(2) 0.023(2) 0.024(2) -0.0057(16) -0.0023(16) -0.0086(17) N2 0.027(2) 0.027(2) 0.028(2) -0.0050(16) 0.0000(16) -0.0122(17) N3 0.033(2) 0.031(2) 0.0190(19) -0.0007(16) -0.0005(16) -0.0144(18) N4 0.031(2) 0.034(2) 0.029(2) -0.0091(18) 0.0020(17) -0.0162(19) C1 0.030(3) 0.034(3) 0.035(3) -0.009(2) -0.003(2) -0.018(2) C2 0.038(3) 0.049(3) 0.047(3) -0.018(3) 0.006(2) -0.026(3) C3 0.058(4) 0.047(4) 0.080(4) -0.032(3) 0.011(3) -0.027(3) C4 0.056(4) 0.051(4) 0.083(4) -0.018(3) 0.012(3) -0.037(3) C5 0.049(3) 0.046(3) 0.065(4) -0.007(3) 0.010(3) -0.035(3) C6 0.034(3) 0.041(3) 0.044(3) -0.006(2) 0.002(2) -0.024(2) C7 0.042(3) 0.045(3) 0.048(3) -0.011(3) 0.014(3) -0.026(3) C8 0.048(4) 0.069(4) 0.089(5) -0.023(4) 0.018(3) -0.025(3) C9 0.094(5) 0.083(5) 0.047(4) -0.012(3) 0.004(4) -0.026(4) C10 0.060(4) 0.060(4) 0.062(4) -0.033(3) 0.019(3) -0.036(3) C11 0.061(4) 0.095(5) 0.067(4) -0.038(4) 0.022(3) -0.044(4) C12 0.083(5) 0.112(6) 0.050(4) -0.025(4) 0.015(4) -0.038(5) C13 0.026(3) 0.042(3) 0.028(2) -0.014(2) 0.005(2) -0.016(2) C14 0.040(3) 0.059(4) 0.059(4) -0.013(3) -0.012(3) -0.024(3) C15 0.026(3) 0.040(3) 0.020(2) -0.007(2) 0.0000(19) -0.014(2) C16 0.033(3) 0.049(3) 0.027(2) -0.007(2) 0.000(2) -0.020(3) C17 0.035(3) 0.043(3) 0.028(3) -0.001(2) -0.002(2) -0.013(2) C18 0.049(3) 0.038(3) 0.020(2) 0.000(2) -0.002(2) -0.021(3) C19 0.039(3) 0.034(3) 0.016(2) -0.0026(19) 0.0031(19) -0.018(2) C20 0.035(3) 0.032(3) 0.025(2) -0.004(2) 0.002(2) -0.019(2) C21 0.055(3) 0.040(3) 0.030(3) 0.008(2) -0.006(2) -0.027(3) C22 0.056(4) 0.051(3) 0.042(3) 0.009(3) 0.003(3) -0.039(3) C23 0.043(3) 0.044(3) 0.040(3) 0.000(2) 0.000(2) -0.029(3) C24 0.032(3) 0.033(3) 0.025(2) -0.008(2) 0.006(2) -0.019(2) C25 0.032(3) 0.027(2) 0.022(2) -0.0059(19) 0.0063(19) -0.016(2) C26 0.029(3) 0.023(2) 0.037(3) -0.007(2) 0.001(2) -0.017(2) C27 0.032(3) 0.039(3) 0.047(3) -0.010(2) 0.008(2) -0.022(2) C28 0.022(3) 0.042(3) 0.059(3) -0.011(3) 0.002(2) -0.014(2) C29 0.032(3) 0.033(3) 0.046(3) -0.004(2) -0.008(2) -0.013(2) C30 0.026(3) 0.027(2) 0.031(3) -0.004(2) -0.003(2) -0.010(2) C31 0.033(3) 0.025(2) 0.031(3) -0.003(2) -0.005(2) -0.011(2) C32 0.039(3) 0.054(3) 0.038(3) 0.002(3) -0.010(2) -0.012(3) C33 0.031(3) 0.033(3) 0.021(2) -0.002(2) -0.0035(19) -0.011(2) C34 0.033(3) 0.032(3) 0.027(2) 0.001(2) -0.004(2) -0.010(2) C35 0.045(3) 0.036(3) 0.032(3) 0.001(2) 0.002(2) -0.017(3) C36 0.054(4) 0.052(4) 0.035(3) 0.000(3) 0.018(3) -0.018(3) C37 0.058(4) 0.038(3) 0.035(3) -0.008(2) 0.014(3) -0.010(3) C38 0.044(3) 0.032(3) 0.021(2) -0.004(2) 0.003(2) -0.014(2) C39 0.051(3) 0.034(3) 0.025(2) -0.003(2) 0.009(2) -0.018(3) C40 0.076(4) 0.044(3) 0.053(4) -0.011(3) -0.001(3) -0.027(3) C41 0.072(4) 0.035(3) 0.052(4) -0.005(3) 0.014(3) -0.015(3) C42 0.046(3) 0.032(3) 0.049(3) -0.006(2) 0.008(3) -0.018(3) C43 0.077(5) 0.032(3) 0.089(5) 0.012(3) 0.029(4) -0.006(3) C44 0.091(5) 0.091(5) 0.092(5) -0.056(4) 0.040(4) -0.061(5) C45 0.030(3) 0.025(2) 0.036(3) -0.004(2) 0.004(2) -0.013(2) C46 0.027(3) 0.060(4) 0.063(4) -0.027(3) 0.009(3) -0.009(3) C47 0.035(3) 0.030(3) 0.034(3) -0.001(2) -0.001(2) -0.013(2) C48 0.067(4) 0.031(3) 0.063(4) -0.016(3) -0.008(3) 0.000(3) B1 0.037(4) 0.101(7) 0.076(6) -0.030(5) 0.025(4) -0.019(5) F1 0.127(4) 0.068(3) 0.090(3) -0.003(2) 0.041(3) -0.020(3) F2 0.076(2) 0.053(2) 0.061(2) -0.0029(17) 0.0069(18) -0.0299(19) F3 0.087(3) 0.113(3) 0.072(3) -0.039(2) 0.025(2) -0.036(3) F4 0.151(5) 0.219(6) 0.212(6) -0.148(5) 0.106(4) -0.157(5) Zn1' 0.0332(3) 0.0343(3) 0.0252(3) -0.0084(2) 0.0045(2) -0.0207(3) Zn2' 0.0274(3) 0.0299(3) 0.0234(3) -0.0050(2) 0.0022(2) -0.0158(2) O1' 0.0391(19) 0.0343(18) 0.0238(16) 0.0019(14) -0.0043(14) -0.0230(16) O2' 0.0265(18) 0.0307(18) 0.0435(19) -0.0041(15) 0.0040(15) -0.0110(15) O3' 0.0340(18) 0.0385(19) 0.0417(19) -0.0170(16) 0.0096(15) -0.0225(16) O4' 0.042(2) 0.068(2) 0.0242(17) -0.0138(17) 0.0075(15) -0.0316(19) O5' 0.040(2) 0.050(2) 0.0291(17) -0.0160(16) 0.0075(15) -0.0284(17) N1' 0.035(2) 0.038(2) 0.028(2) -0.0140(18) 0.0090(17) -0.022(2) N2' 0.036(2) 0.029(2) 0.031(2) -0.0093(17) 0.0089(18) -0.0194(19) N3' 0.0207(19) 0.026(2) 0.026(2) -0.0055(16) 0.0023(15) -0.0092(16) N4' 0.026(2) 0.028(2) 0.0234(19) -0.0057(16) 0.0051(15) -0.0138(17) C1' 0.038(3) 0.034(3) 0.023(2) -0.005(2) 0.000(2) -0.024(2) C2' 0.041(3) 0.041(3) 0.034(3) 0.006(2) -0.011(2) -0.027(3) C3' 0.062(4) 0.057(4) 0.039(3) 0.009(3) -0.015(3) -0.036(3) C4' 0.083(5) 0.070(4) 0.027(3) -0.006(3) -0.001(3) -0.054(4) C5' 0.066(4) 0.050(3) 0.037(3) -0.015(3) 0.010(3) -0.037(3) C6' 0.046(3) 0.039(3) 0.027(2) -0.008(2) 0.009(2) -0.030(3) C7' 0.051(3) 0.044(3) 0.039(3) -0.016(3) 0.013(3) -0.016(3) C8' 0.080(6) 0.077(6) 0.247(12) 0.022(6) -0.077(7) -0.040(5) C9' 0.096(6) 0.043(4) 0.108(6) -0.018(4) -0.012(5) -0.019(4) C10' 0.035(3) 0.039(3) 0.058(4) 0.012(3) -0.006(3) -0.014(3) C11' 0.047(4) 0.127(7) 0.073(5) 0.005(4) -0.008(3) -0.033(4) C12' 0.107(6) 0.052(5) 0.156(8) -0.015(5) 0.064(6) -0.028(4) C13' 0.028(3) 0.029(3) 0.030(2) -0.008(2) 0.003(2) -0.014(2) C14' 0.072(4) 0.065(4) 0.034(3) -0.006(3) 0.001(3) -0.052(3) C15' 0.024(2) 0.032(3) 0.029(2) -0.012(2) 0.0048(19) -0.012(2) C16' 0.038(3) 0.041(3) 0.037(3) -0.012(2) 0.005(2) -0.024(2) C17' 0.037(3) 0.051(3) 0.035(3) -0.017(2) -0.001(2) -0.021(3) C18' 0.032(3) 0.044(3) 0.027(3) -0.010(2) 0.002(2) -0.014(2) C19' 0.022(2) 0.033(3) 0.022(2) -0.008(2) 0.0027(18) -0.007(2) C20' 0.027(2) 0.031(3) 0.023(2) -0.006(2) 0.0012(19) -0.012(2) C21' 0.042(3) 0.042(3) 0.024(2) -0.005(2) 0.003(2) -0.020(3) C22' 0.044(3) 0.044(3) 0.029(3) 0.001(2) 0.003(2) -0.016(3) C23' 0.039(3) 0.031(3) 0.036(3) 0.000(2) 0.008(2) -0.015(2) C24' 0.028(3) 0.031(3) 0.028(2) -0.006(2) 0.008(2) -0.013(2) C25' 0.023(2) 0.031(3) 0.023(2) -0.008(2) 0.0065(19) -0.010(2) C26' 0.042(3) 0.030(3) 0.030(3) -0.006(2) 0.012(2) -0.020(2) C27' 0.047(3) 0.028(3) 0.045(3) -0.007(2) 0.006(2) -0.018(2) C28' 0.053(4) 0.033(3) 0.061(4) -0.019(3) 0.013(3) -0.021(3) C29' 0.047(3) 0.044(3) 0.050(3) -0.021(3) 0.008(3) -0.025(3) C30' 0.040(3) 0.036(3) 0.034(3) -0.016(2) 0.015(2) -0.025(2) C31' 0.040(3) 0.045(3) 0.032(3) -0.019(2) 0.011(2) -0.028(3) C32' 0.046(3) 0.058(4) 0.052(3) -0.022(3) 0.003(3) -0.031(3) C33' 0.029(3) 0.039(3) 0.041(3) -0.014(2) 0.007(2) -0.022(2) C34' 0.036(3) 0.049(3) 0.033(3) -0.017(2) 0.005(2) -0.026(3) C35' 0.037(3) 0.048(3) 0.045(3) -0.009(3) -0.004(2) -0.020(3) C36' 0.034(3) 0.040(3) 0.056(4) -0.015(3) 0.006(3) -0.017(3) C37' 0.038(3) 0.045(3) 0.052(3) -0.026(3) 0.022(3) -0.024(3) C38' 0.039(3) 0.042(3) 0.038(3) -0.021(2) 0.017(2) -0.031(3) C39' 0.051(3) 0.040(3) 0.035(3) -0.017(2) 0.019(2) -0.028(3) C40' 0.064(4) 0.050(3) 0.043(3) -0.021(3) 0.010(3) -0.027(3) C41' 0.121(6) 0.072(4) 0.055(4) -0.023(3) 0.030(4) -0.071(4) C42' 0.043(3) 0.056(4) 0.030(3) -0.010(3) 0.003(2) -0.014(3) C43' 0.066(4) 0.079(5) 0.055(4) -0.011(3) 0.025(3) -0.022(4) C44' 0.066(4) 0.082(5) 0.040(3) -0.030(3) -0.008(3) -0.006(4) C45' 0.035(3) 0.035(3) 0.024(2) -0.010(2) -0.002(2) -0.016(2) C46' 0.035(3) 0.042(3) 0.060(4) -0.013(3) 0.004(3) -0.012(3) C47' 0.046(3) 0.044(3) 0.023(2) -0.012(2) 0.005(2) -0.023(3) C48' 0.068(4) 0.121(6) 0.030(3) -0.031(3) 0.014(3) -0.061(4) B1' 0.080(6) 0.034(4) 0.063(5) 0.004(4) -0.031(4) -0.019(4) F1' 0.193(6) 0.187(6) 0.194(6) -0.119(5) 0.077(5) -0.075(5) F2' 0.072(3) 0.096(3) 0.160(5) 0.039(3) -0.007(3) 0.008(3) F3' 0.156(4) 0.110(4) 0.154(4) 0.047(3) -0.064(4) -0.097(4) F4' 0.126(4) 0.070(3) 0.124(4) 0.034(2) -0.045(3) -0.067(3) C49 0.120(9) 0.173(12) 0.240(14) -0.110(11) 0.018(9) -0.075(9) C50 0.128(12) 0.123(12) 0.39(2) -0.115(15) -0.068(13) -0.022(10) N5 0.220(16) 0.141(12) 0.83(4) -0.149(19) -0.25(2) -0.014(10) O6 0.173(13) 0.113(10) 0.188(15) -0.010(8) -0.105(10) -0.105(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O3 1.948(3) . ? Zn1 O4 1.991(3) . ? Zn1 O1 2.017(3) . ? Zn1 N2 2.068(4) . ? Zn1 N1 2.124(3) . ? Zn2 O5 1.960(3) . ? Zn2 O2 2.003(3) . ? Zn2 O1 2.017(3) . ? Zn2 N3 2.079(3) . ? Zn2 N4 2.109(4) . ? O1 C25 1.319(5) . ? O2 C45 1.249(5) . ? O3 C45 1.254(5) . ? O4 C47 1.254(5) . ? O5 C47 1.255(5) . ? N1 C31 1.267(5) . ? N1 C33 1.428(5) . ? N2 C26 1.335(5) . ? N2 C30 1.360(5) . ? N3 C19 1.341(5) . ? N3 C15 1.349(5) . ? N4 C13 1.270(5) . ? N4 C1 1.446(5) . ? C1 C2 1.383(6) . ? C1 C6 1.393(6) . ? C2 C3 1.397(7) . ? C2 C10 1.514(7) . ? C3 C4 1.372(8) . ? C3 H3 0.9500 . ? C4 C5 1.375(7) . ? C4 H4 0.9500 . ? C5 C6 1.380(6) . ? C5 H5 0.9500 . ? C6 C7 1.533(7) . ? C7 C8 1.517(7) . ? C7 C9 1.524(7) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.529(8) . ? C10 C12 1.536(8) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.489(6) . ? C13 C14 1.502(6) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.375(6) . ? C16 C17 1.374(6) . ? C16 H16 0.9500 . ? C17 C18 1.379(6) . ? C17 H17 0.9500 . ? C18 C19 1.403(6) . ? C18 H18 0.9500 . ? C19 C20 1.492(6) . ? C20 C21 1.399(6) . ? C20 C25 1.423(6) . ? C21 C22 1.374(7) . ? C21 H21 0.9500 . ? C22 C23 1.365(7) . ? C22 H22 0.9500 . ? C23 C24 1.388(6) . ? C23 H23 0.9500 . ? C24 C25 1.417(6) . ? C24 C26 1.483(6) . ? C26 C27 1.408(6) . ? C27 C28 1.368(6) . ? C27 H27 0.9500 . ? C28 C29 1.387(6) . ? C28 H28 0.9500 . ? C29 C30 1.362(6) . ? C29 H29 0.9500 . ? C30 C31 1.499(6) . ? C31 C32 1.497(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.389(6) . ? C33 C38 1.404(6) . ? C34 C35 1.401(6) . ? C34 C42 1.510(6) . ? C35 C36 1.368(7) . ? C35 H35 0.9500 . ? C36 C37 1.381(7) . ? C36 H36 0.9500 . ? C37 C38 1.392(6) . ? C37 H37 0.9500 . ? C38 C39 1.519(6) . ? C39 C41 1.516(7) . ? C39 C40 1.524(7) . ? C39 H39 1.0000 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C44 1.514(7) . ? C42 C43 1.531(7) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.495(6) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.509(6) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? B1 F4 1.283(8) . ? B1 F2 1.388(9) . ? B1 F3 1.393(8) . ? B1 F1 1.448(9) . ? Zn1' O3' 1.953(3) . ? Zn1' O4' 1.959(3) . ? Zn1' N2' 2.058(4) . ? Zn1' O1' 2.085(3) . ? Zn1' N1' 2.162(4) . ? Zn2' O5' 1.980(3) . ? Zn2' O1' 1.988(3) . ? Zn2' O2' 2.005(3) . ? Zn2' N3' 2.087(3) . ? Zn2' N4' 2.092(3) . ? O1' C25' 1.317(5) . ? O2' C45' 1.248(5) . ? O3' C45' 1.260(5) . ? O4' C47' 1.257(5) . ? O5' C47' 1.253(5) . ? N1' C31' 1.278(5) . ? N1' C33' 1.440(6) . ? N2' C26' 1.343(6) . ? N2' C30' 1.344(5) . ? N3' C19' 1.350(5) . ? N3' C15' 1.356(5) . ? N4' C13' 1.271(5) . ? N4' C1' 1.449(5) . ? C1' C2' 1.387(6) . ? C1' C6' 1.402(6) . ? C2' C3' 1.393(7) . ? C2' C10' 1.523(7) . ? C3' C4' 1.376(7) . ? C3' H3' 0.9500 . ? C4' C5' 1.365(7) . ? C4' H4' 0.9500 . ? C5' C6' 1.385(6) . ? C5' H5' 0.9500 . ? C6' C7' 1.512(7) . ? C7' C9' 1.493(7) . ? C7' C8' 1.497(8) . ? C7' H7' 1.0000 . ? C8' H8'1 0.9800 . ? C8' H8'2 0.9800 . ? C8' H8'3 0.9800 . ? C9' H9'1 0.9800 . ? C9' H9'2 0.9800 . ? C9' H9'3 0.9800 . ? C10' C12' 1.523(8) . ? C10' C11' 1.541(7) . ? C10' H10' 1.0000 . ? C11' H11D 0.9800 . ? C11' H11E 0.9800 . ? C11' H11F 0.9800 . ? C12' H12D 0.9800 . ? C12' H12E 0.9800 . ? C12' H12F 0.9800 . ? C13' C14' 1.494(6) . ? C13' C15' 1.497(6) . ? C14' H14D 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C15' C16' 1.366(6) . ? C16' C17' 1.383(6) . ? C16' H16' 0.9500 . ? C17' C18' 1.370(6) . ? C17' H17' 0.9500 . ? C18' C19' 1.409(6) . ? C18' H18' 0.9500 . ? C19' C20' 1.480(6) . ? C20' C21' 1.411(6) . ? C20' C25' 1.429(6) . ? C21' C22' 1.370(6) . ? C21' H21' 0.9500 . ? C22' C23' 1.377(6) . ? C22' H22' 0.9500 . ? C23' C24' 1.394(6) . ? C23' H23' 0.9500 . ? C24' C25' 1.412(6) . ? C24' C26' 1.491(6) . ? C26' C27' 1.395(6) . ? C27' C28' 1.368(7) . ? C27' H27' 0.9500 . ? C28' C29' 1.381(7) . ? C28' H28' 0.9500 . ? C29' C30' 1.383(6) . ? C29' H29' 0.9500 . ? C30' C31' 1.489(7) . ? C31' C32' 1.496(6) . ? C32' H32D 0.9800 . ? C32' H32E 0.9800 . ? C32' H32F 0.9800 . ? C33' C38' 1.404(6) . ? C33' C34' 1.406(6) . ? C34' C35' 1.397(6) . ? C34' C42' 1.506(6) . ? C35' C36' 1.369(7) . ? C35' H35' 0.9500 . ? C36' C37' 1.362(7) . ? C36' H36' 0.9500 . ? C37' C38' 1.388(7) . ? C37' H37' 0.9500 . ? C38' C39' 1.511(6) . ? C39' C41' 1.524(7) . ? C39' C40' 1.528(6) . ? C39' H39' 1.0000 . ? C40' H40D 0.9800 . ? C40' H40E 0.9800 . ? C40' H40F 0.9800 . ? C41' H41D 0.9800 . ? C41' H41E 0.9800 . ? C41' H41F 0.9800 . ? C42' C44' 1.512(7) . ? C42' C43' 1.526(7) . ? C42' H42' 1.0000 . ? C43' H43D 0.9800 . ? C43' H43E 0.9800 . ? C43' H43F 0.9800 . ? C44' H44D 0.9800 . ? C44' H44E 0.9800 . ? C44' H44F 0.9800 . ? C45' C46' 1.499(6) . ? C46' H46D 0.9800 . ? C46' H46E 0.9800 . ? C46' H46F 0.9800 . ? C47' C48' 1.503(6) . ? C48' H48D 0.9800 . ? C48' H48E 0.9800 . ? C48' H48F 0.9800 . ? B1' F2' 1.303(8) . ? B1' F1' 1.333(9) . ? B1' F4' 1.343(8) . ? B1' F3' 1.358(8) . ? C49 C50 1.397(15) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 N5 1.043(14) . ? 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 O3 Zn1 O4 118.68(14) . . ? O3 Zn1 O1 98.31(12) . . ? O4 Zn1 O1 95.79(12) . . ? O3 Zn1 N2 140.60(14) . . ? O4 Zn1 N2 99.25(14) . . ? O1 Zn1 N2 87.40(13) . . ? O3 Zn1 N1 90.55(13) . . ? O4 Zn1 N1 90.32(13) . . ? O1 Zn1 N1 165.13(13) . . ? N2 Zn1 N1 78.22(14) . . ? O5 Zn2 O2 120.18(14) . . ? O5 Zn2 O1 94.71(13) . . ? O2 Zn2 O1 95.17(12) . . ? O5 Zn2 N3 144.01(14) . . ? O2 Zn2 N3 95.16(14) . . ? O1 Zn2 N3 88.15(13) . . ? O5 Zn2 N4 92.11(14) . . ? O2 Zn2 N4 92.57(13) . . ? O1 Zn2 N4 165.35(13) . . ? N3 Zn2 N4 78.77(14) . . ? C25 O1 Zn1 127.3(3) . . ? C25 O1 Zn2 130.5(3) . . ? Zn1 O1 Zn2 101.64(12) . . ? C45 O2 Zn2 134.1(3) . . ? C45 O3 Zn1 127.5(3) . . ? C47 O4 Zn1 130.8(3) . . ? C47 O5 Zn2 127.8(3) . . ? C31 N1 C33 125.0(4) . . ? C31 N1 Zn1 112.5(3) . . ? C33 N1 Zn1 122.3(3) . . ? C26 N2 C30 120.5(4) . . ? C26 N2 Zn1 125.3(3) . . ? C30 N2 Zn1 110.2(3) . . ? C19 N3 C15 120.6(4) . . ? C19 N3 Zn2 124.0(3) . . ? C15 N3 Zn2 109.3(3) . . ? C13 N4 C1 122.5(4) . . ? C13 N4 Zn2 112.2(3) . . ? C1 N4 Zn2 124.8(3) . . ? C2 C1 C6 121.2(4) . . ? C2 C1 N4 119.7(4) . . ? C6 C1 N4 119.0(4) . . ? C1 C2 C3 118.1(5) . . ? C1 C2 C10 122.8(5) . . ? C3 C2 C10 119.2(5) . . ? C4 C3 C2 121.4(5) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 119.3(5) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C4 C5 C6 121.2(5) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C5 C6 C1 118.8(5) . . ? C5 C6 C7 118.7(4) . . ? C1 C6 C7 122.5(4) . . ? C8 C7 C9 110.2(5) . . ? C8 C7 C6 112.2(4) . . ? C9 C7 C6 110.4(4) . . ? C8 C7 H7 107.9 . . ? C9 C7 H7 107.9 . . ? C6 C7 H7 107.9 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C2 C10 C11 111.6(5) . . ? C2 C10 C12 111.5(5) . . ? C11 C10 C12 109.6(5) . . ? C2 C10 H10 108.0 . . ? C11 C10 H10 108.0 . . ? C12 C10 H10 108.0 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 C15 117.0(4) . . ? N4 C13 C14 124.8(4) . . ? C15 C13 C14 118.2(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N3 C15 C16 121.7(4) . . ? N3 C15 C13 115.4(4) . . ? C16 C15 C13 122.9(4) . . ? C17 C16 C15 118.8(4) . . ? C17 C16 H16 120.6 . . ? C15 C16 H16 120.6 . . ? C16 C17 C18 119.6(5) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C17 C18 C19 119.8(5) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? N3 C19 C18 119.4(4) . . ? N3 C19 C20 120.8(4) . . ? C18 C19 C20 119.7(4) . . ? C21 C20 C25 118.6(4) . . ? C21 C20 C19 117.6(4) . . ? C25 C20 C19 123.7(4) . . ? C22 C21 C20 121.7(4) . . ? C22 C21 H21 119.1 . . ? C20 C21 H21 119.1 . . ? C23 C22 C21 119.4(5) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? C22 C23 C24 122.3(5) . . ? C22 C23 H23 118.9 . . ? C24 C23 H23 118.9 . . ? C23 C24 C25 119.0(4) . . ? C23 C24 C26 117.9(4) . . ? C25 C24 C26 123.1(4) . . ? O1 C25 C24 120.5(4) . . ? O1 C25 C20 120.5(4) . . ? C24 C25 C20 119.0(4) . . ? N2 C26 C27 119.6(4) . . ? N2 C26 C24 120.6(4) . . ? C27 C26 C24 119.8(4) . . ? C28 C27 C26 119.1(4) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C27 C28 C29 120.7(4) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 117.9(4) . . ? C30 C29 H29 121.1 . . ? C28 C29 H29 121.1 . . ? N2 C30 C29 122.1(4) . . ? N2 C30 C31 115.1(4) . . ? C29 C30 C31 122.7(4) . . ? N1 C31 C32 125.0(4) . . ? N1 C31 C30 116.4(4) . . ? C32 C31 C30 118.6(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C38 122.0(4) . . ? C34 C33 N1 121.8(4) . . ? C38 C33 N1 115.7(4) . . ? C33 C34 C35 117.9(4) . . ? C33 C34 C42 123.3(4) . . ? C35 C34 C42 118.7(4) . . ? C36 C35 C34 120.9(5) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C35 C36 C37 120.5(5) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C38 120.9(5) . . ? C36 C37 H37 119.5 . . ? C38 C37 H37 119.5 . . ? C37 C38 C33 117.7(4) . . ? C37 C38 C39 121.6(4) . . ? C33 C38 C39 120.7(4) . . ? C41 C39 C38 113.6(4) . . ? C41 C39 C40 109.6(4) . . ? C38 C39 C40 111.5(4) . . ? C41 C39 H39 107.3 . . ? C38 C39 H39 107.3 . . ? C40 C39 H39 107.3 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C34 C42 C44 111.1(4) . . ? C34 C42 C43 109.9(4) . . ? C44 C42 C43 111.5(5) . . ? C34 C42 H42 108.1 . . ? C44 C42 H42 108.1 . . ? C43 C42 H42 108.1 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O2 C45 O3 124.6(4) . . ? O2 C45 C46 118.7(4) . . ? O3 C45 C46 116.7(4) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O4 C47 O5 126.1(4) . . ? O4 C47 C48 117.3(4) . . ? O5 C47 C48 116.6(4) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? F4 B1 F2 111.0(6) . . ? F4 B1 F3 115.4(7) . . ? F2 B1 F3 107.3(7) . . ? F4 B1 F1 110.5(8) . . ? F2 B1 F1 103.2(6) . . ? F3 B1 F1 108.7(5) . . ? O3' Zn1' O4' 114.97(14) . . ? O3' Zn1' N2' 138.26(14) . . ? O4' Zn1' N2' 105.78(14) . . ? O3' Zn1' O1' 96.89(12) . . ? O4' Zn1' O1' 97.48(12) . . ? N2' Zn1' O1' 86.11(13) . . ? O3' Zn1' N1' 94.13(13) . . ? O4' Zn1' N1' 89.75(13) . . ? N2' Zn1' N1' 76.89(15) . . ? O1' Zn1' N1' 162.80(13) . . ? O5' Zn2' O1' 94.21(12) . . ? O5' Zn2' O2' 109.55(13) . . ? O1' Zn2' O2' 97.88(12) . . ? O5' Zn2' N3' 146.79(13) . . ? O1' Zn2' N3' 88.32(13) . . ? O2' Zn2' N3' 102.84(13) . . ? O5' Zn2' N4' 89.84(13) . . ? O1' Zn2' N4' 162.20(13) . . ? O2' Zn2' N4' 97.07(13) . . ? N3' Zn2' N4' 78.96(13) . . ? C25' O1' Zn2' 131.2(3) . . ? C25' O1' Zn1' 123.9(3) . . ? Zn2' O1' Zn1' 101.76(13) . . ? C45' O2' Zn2' 135.6(3) . . ? C45' O3' Zn1' 121.9(3) . . ? C47' O4' Zn1' 132.4(3) . . ? C47' O5' Zn2' 126.7(3) . . ? C31' N1' C33' 122.7(4) . . ? C31' N1' Zn1' 111.5(3) . . ? C33' N1' Zn1' 125.6(3) . . ? C26' N2' C30' 120.0(4) . . ? C26' N2' Zn1' 125.1(3) . . ? C30' N2' Zn1' 111.2(3) . . ? C19' N3' C15' 120.3(4) . . ? C19' N3' Zn2' 127.6(3) . . ? C15' N3' Zn2' 110.7(3) . . ? C13' N4' C1' 121.2(4) . . ? C13' N4' Zn2' 114.0(3) . . ? C1' N4' Zn2' 124.7(3) . . ? C2' C1' C6' 122.2(4) . . ? C2' C1' N4' 119.9(4) . . ? C6' C1' N4' 117.6(4) . . ? C1' C2' C3' 117.9(5) . . ? C1' C2' C10' 122.1(4) . . ? C3' C2' C10' 120.0(5) . . ? C4' C3' C2' 120.5(5) . . ? C4' C3' H3' 119.7 . . ? C2' C3' H3' 119.7 . . ? C5' C4' C3' 120.5(5) . . ? C5' C4' H4' 119.8 . . ? C3' C4' H4' 119.8 . . ? C4' C5' C6' 121.6(5) . . ? C4' C5' H5' 119.2 . . ? C6' C5' H5' 119.2 . . ? C5' C6' C1' 117.2(5) . . ? C5' C6' C7' 121.1(4) . . ? C1' C6' C7' 121.7(4) . . ? C9' C7' C8' 109.1(5) . . ? C9' C7' C6' 111.6(5) . . ? C8' C7' C6' 113.1(5) . . ? C9' C7' H7' 107.6 . . ? C8' C7' H7' 107.6 . . ? C6' C7' H7' 107.6 . . ? C7' C8' H8'1 109.5 . . ? C7' C8' H8'2 109.5 . . ? H8'1 C8' H8'2 109.5 . . ? C7' C8' H8'3 109.5 . . ? H8'1 C8' H8'3 109.5 . . ? H8'2 C8' H8'3 109.5 . . ? C7' C9' H9'1 109.5 . . ? C7' C9' H9'2 109.5 . . ? H9'1 C9' H9'2 109.5 . . ? C7' C9' H9'3 109.5 . . ? H9'1 C9' H9'3 109.5 . . ? H9'2 C9' H9'3 109.5 . . ? C12' C10' C2' 112.0(4) . . ? C12' C10' C11' 112.6(5) . . ? C2' C10' C11' 109.7(5) . . ? C12' C10' H10' 107.4 . . ? C2' C10' H10' 107.4 . . ? C11' C10' H10' 107.4 . . ? C10' C11' H11D 109.5 . . ? C10' C11' H11E 109.5 . . ? H11D C11' H11E 109.5 . . ? C10' C11' H11F 109.5 . . ? H11D C11' H11F 109.5 . . ? H11E C11' H11F 109.5 . . ? C10' C12' H12D 109.5 . . ? C10' C12' H12E 109.5 . . ? H12D C12' H12E 109.5 . . ? C10' C12' H12F 109.5 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? N4' C13' C14' 125.4(4) . . ? N4' C13' C15' 116.5(4) . . ? C14' C13' C15' 118.1(4) . . ? C13' C14' H14D 109.5 . . ? C13' C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C13' C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? N3' C15' C16' 122.0(4) . . ? N3' C15' C13' 115.8(4) . . ? C16' C15' C13' 122.1(4) . . ? C15' C16' C17' 119.0(4) . . ? C15' C16' H16' 120.5 . . ? C17' C16' H16' 120.5 . . ? C18' C17' C16' 119.3(4) . . ? C18' C17' H17' 120.4 . . ? C16' C17' H17' 120.4 . . ? C17' C18' C19' 120.5(4) . . ? C17' C18' H18' 119.7 . . ? C19' C18' H18' 119.7 . . ? N3' C19' C18' 118.8(4) . . ? N3' C19' C20' 120.7(4) . . ? C18' C19' C20' 120.4(4) . . ? C21' C20' C25' 117.3(4) . . ? C21' C20' C19' 117.0(4) . . ? C25' C20' C19' 125.6(4) . . ? C22' C21' C20' 123.3(4) . . ? C22' C21' H21' 118.3 . . ? C20' C21' H21' 118.3 . . ? C21' C22' C23' 118.9(4) . . ? C21' C22' H22' 120.6 . . ? C23' C22' H22' 120.6 . . ? C22' C23' C24' 120.9(4) . . ? C22' C23' H23' 119.6 . . ? C24' C23' H23' 119.6 . . ? C23' C24' C25' 120.7(4) . . ? C23' C24' C26' 116.0(4) . . ? C25' C24' C26' 123.2(4) . . ? O1' C25' C24' 118.8(4) . . ? O1' C25' C20' 122.6(4) . . ? C24' C25' C20' 118.6(4) . . ? N2' C26' C27' 119.8(4) . . ? N2' C26' C24' 119.3(4) . . ? C27' C26' C24' 120.8(4) . . ? C28' C27' C26' 120.5(5) . . ? C28' C27' H27' 119.7 . . ? C26' C27' H27' 119.7 . . ? C27' C28' C29' 118.8(5) . . ? C27' C28' H28' 120.6 . . ? C29' C28' H28' 120.6 . . ? C28' C29' C30' 119.0(5) . . ? C28' C29' H29' 120.5 . . ? C30' C29' H29' 120.5 . . ? N2' C30' C29' 121.7(5) . . ? N2' C30' C31' 114.9(4) . . ? C29' C30' C31' 123.3(4) . . ? N1' C31' C30' 116.1(4) . . ? N1' C31' C32' 126.1(5) . . ? C30' C31' C32' 117.8(4) . . ? C31' C32' H32D 109.5 . . ? C31' C32' H32E 109.5 . . ? H32D C32' H32E 109.5 . . ? C31' C32' H32F 109.5 . . ? H32D C32' H32F 109.5 . . ? H32E C32' H32F 109.5 . . ? C38' C33' C34' 122.0(4) . . ? C38' C33' N1' 116.4(4) . . ? C34' C33' N1' 121.5(4) . . ? C35' C34' C33' 117.2(4) . . ? C35' C34' C42' 119.8(4) . . ? C33' C34' C42' 123.1(4) . . ? C36' C35' C34' 121.3(5) . . ? C36' C35' H35' 119.4 . . ? C34' C35' H35' 119.4 . . ? C37' C36' C35' 120.4(5) . . ? C37' C36' H36' 119.8 . . ? C35' C36' H36' 119.8 . . ? C36' C37' C38' 122.0(4) . . ? C36' C37' H37' 119.0 . . ? C38' C37' H37' 119.0 . . ? C37' C38' C33' 117.2(5) . . ? C37' C38' C39' 122.4(4) . . ? C33' C38' C39' 120.4(4) . . ? C38' C39' C41' 111.1(4) . . ? C38' C39' C40' 113.3(4) . . ? C41' C39' C40' 109.8(4) . . ? C38' C39' H39' 107.4 . . ? C41' C39' H39' 107.4 . . ? C40' C39' H39' 107.4 . . ? C39' C40' H40D 109.5 . . ? C39' C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? C39' C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? C39' C41' H41D 109.5 . . ? C39' C41' H41E 109.5 . . ? H41D C41' H41E 109.5 . . ? C39' C41' H41F 109.5 . . ? H41D C41' H41F 109.5 . . ? H41E C41' H41F 109.5 . . ? C34' C42' C44' 111.9(4) . . ? C34' C42' C43' 110.5(4) . . ? C44' C42' C43' 110.8(5) . . ? C34' C42' H42' 107.8 . . ? C44' C42' H42' 107.8 . . ? C43' C42' H42' 107.8 . . ? C42' C43' H43D 109.5 . . ? C42' C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? C42' C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C42' C44' H44D 109.5 . . ? C42' C44' H44E 109.5 . . ? H44D C44' H44E 109.5 . . ? C42' C44' H44F 109.5 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? O2' C45' O3' 125.2(4) . . ? O2' C45' C46' 118.2(4) . . ? O3' C45' C46' 116.6(4) . . ? C45' C46' H46D 109.5 . . ? C45' C46' H46E 109.5 . . ? H46D C46' H46E 109.5 . . ? C45' C46' H46F 109.5 . . ? H46D C46' H46F 109.5 . . ? H46E C46' H46F 109.5 . . ? O5' C47' O4' 125.3(4) . . ? O5' C47' C48' 117.1(4) . . ? O4' C47' C48' 117.6(4) . . ? C47' C48' H48D 109.5 . . ? C47' C48' H48E 109.5 . . ? H48D C48' H48E 109.5 . . ? C47' C48' H48F 109.5 . . ? H48D C48' H48F 109.5 . . ? H48E C48' H48F 109.5 . . ? F2' B1' F1' 107.1(6) . . ? F2' B1' F4' 113.2(7) . . ? F1' B1' F4' 111.4(6) . . ? F2' B1' F3' 111.4(6) . . ? F1' B1' F3' 103.7(7) . . ? F4' B1' F3' 109.6(6) . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N5 C50 C49 169(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 O3 Zn1 O1 C25 -108.9(3) . . . . ? O4 Zn1 O1 C25 130.9(3) . . . . ? N2 Zn1 O1 C25 31.9(3) . . . . ? N1 Zn1 O1 C25 17.1(7) . . . . ? O3 Zn1 O1 Zn2 62.70(15) . . . . ? O4 Zn1 O1 Zn2 -57.44(15) . . . . ? N2 Zn1 O1 Zn2 -156.48(14) . . . . ? N1 Zn1 O1 Zn2 -171.3(4) . . . . ? O5 Zn2 O1 C25 -123.2(3) . . . . ? O2 Zn2 O1 C25 115.8(3) . . . . ? N3 Zn2 O1 C25 20.8(3) . . . . ? N4 Zn2 O1 C25 -5.8(7) . . . . ? O5 Zn2 O1 Zn1 65.52(15) . . . . ? O2 Zn2 O1 Zn1 -55.40(14) . . . . ? N3 Zn2 O1 Zn1 -150.42(14) . . . . ? N4 Zn2 O1 Zn1 -177.0(5) . . . . ? O5 Zn2 O2 C45 -72.8(4) . . . . ? O1 Zn2 O2 C45 25.7(4) . . . . ? N3 Zn2 O2 C45 114.3(4) . . . . ? N4 Zn2 O2 C45 -166.7(4) . . . . ? O4 Zn1 O3 C45 61.9(4) . . . . ? O1 Zn1 O3 C45 -39.4(4) . . . . ? N2 Zn1 O3 C45 -135.5(4) . . . . ? N1 Zn1 O3 C45 152.6(4) . . . . ? O3 Zn1 O4 C47 -83.1(4) . . . . ? O1 Zn1 O4 C47 19.7(4) . . . . ? N2 Zn1 O4 C47 108.0(4) . . . . ? N1 Zn1 O4 C47 -173.9(4) . . . . ? O2 Zn2 O5 C47 57.4(4) . . . . ? O1 Zn2 O5 C47 -41.4(4) . . . . ? N3 Zn2 O5 C47 -134.7(4) . . . . ? N4 Zn2 O5 C47 151.6(4) . . . . ? O3 Zn1 N1 C31 162.7(3) . . . . ? O4 Zn1 N1 C31 -78.6(3) . . . . ? O1 Zn1 N1 C31 35.8(7) . . . . ? N2 Zn1 N1 C31 20.7(3) . . . . ? O3 Zn1 N1 C33 -21.9(3) . . . . ? O4 Zn1 N1 C33 96.8(3) . . . . ? O1 Zn1 N1 C33 -148.7(5) . . . . ? N2 Zn1 N1 C33 -163.8(3) . . . . ? O3 Zn1 N2 C26 102.1(4) . . . . ? O4 Zn1 N2 C26 -93.3(3) . . . . ? O1 Zn1 N2 C26 2.2(3) . . . . ? N1 Zn1 N2 C26 178.4(4) . . . . ? O3 Zn1 N2 C30 -100.6(3) . . . . ? O4 Zn1 N2 C30 64.1(3) . . . . ? O1 Zn1 N2 C30 159.5(3) . . . . ? N1 Zn1 N2 C30 -24.3(3) . . . . ? O5 Zn2 N3 C19 105.8(4) . . . . ? O2 Zn2 N3 C19 -84.7(3) . . . . ? O1 Zn2 N3 C19 10.4(3) . . . . ? N4 Zn2 N3 C19 -176.3(4) . . . . ? O5 Zn2 N3 C15 -101.7(3) . . . . ? O2 Zn2 N3 C15 67.8(3) . . . . ? O1 Zn2 N3 C15 162.8(3) . . . . ? N4 Zn2 N3 C15 -23.8(3) . . . . ? O5 Zn2 N4 C13 163.0(3) . . . . ? O2 Zn2 N4 C13 -76.6(3) . . . . ? O1 Zn2 N4 C13 45.3(7) . . . . ? N3 Zn2 N4 C13 18.1(3) . . . . ? O5 Zn2 N4 C1 -24.5(3) . . . . ? O2 Zn2 N4 C1 95.9(3) . . . . ? O1 Zn2 N4 C1 -142.2(5) . . . . ? N3 Zn2 N4 C1 -169.4(4) . . . . ? C13 N4 C1 C2 -93.6(6) . . . . ? Zn2 N4 C1 C2 94.6(5) . . . . ? C13 N4 C1 C6 91.0(5) . . . . ? Zn2 N4 C1 C6 -80.8(5) . . . . ? C6 C1 C2 C3 -0.9(7) . . . . ? N4 C1 C2 C3 -176.2(4) . . . . ? C6 C1 C2 C10 178.7(5) . . . . ? N4 C1 C2 C10 3.4(7) . . . . ? C1 C2 C3 C4 1.1(8) . . . . ? C10 C2 C3 C4 -178.5(5) . . . . ? C2 C3 C4 C5 -0.8(9) . . . . ? C3 C4 C5 C6 0.3(9) . . . . ? C4 C5 C6 C1 -0.1(8) . . . . ? C4 C5 C6 C7 178.4(5) . . . . ? C2 C1 C6 C5 0.4(7) . . . . ? N4 C1 C6 C5 175.8(4) . . . . ? C2 C1 C6 C7 -178.0(4) . . . . ? N4 C1 C6 C7 -2.7(7) . . . . ? C5 C6 C7 C8 63.4(6) . . . . ? C1 C6 C7 C8 -118.1(5) . . . . ? C5 C6 C7 C9 -60.0(6) . . . . ? C1 C6 C7 C9 118.5(5) . . . . ? C1 C2 C10 C11 -126.1(5) . . . . ? C3 C2 C10 C11 53.5(7) . . . . ? C1 C2 C10 C12 111.0(6) . . . . ? C3 C2 C10 C12 -69.5(7) . . . . ? C1 N4 C13 C15 178.2(4) . . . . ? Zn2 N4 C13 C15 -9.1(5) . . . . ? C1 N4 C13 C14 -0.8(7) . . . . ? Zn2 N4 C13 C14 171.9(4) . . . . ? C19 N3 C15 C16 1.1(6) . . . . ? Zn2 N3 C15 C16 -152.4(3) . . . . ? C19 N3 C15 C13 -179.8(4) . . . . ? Zn2 N3 C15 C13 26.7(4) . . . . ? N4 C13 C15 N3 -12.3(6) . . . . ? C14 C13 C15 N3 166.7(4) . . . . ? N4 C13 C15 C16 166.8(4) . . . . ? C14 C13 C15 C16 -14.2(6) . . . . ? N3 C15 C16 C17 1.2(7) . . . . ? C13 C15 C16 C17 -177.9(4) . . . . ? C15 C16 C17 C18 -2.1(7) . . . . ? C16 C17 C18 C19 0.7(7) . . . . ? C15 N3 C19 C18 -2.5(6) . . . . ? Zn2 N3 C19 C18 147.0(3) . . . . ? C15 N3 C19 C20 175.3(4) . . . . ? Zn2 N3 C19 C20 -35.2(5) . . . . ? C17 C18 C19 N3 1.6(6) . . . . ? C17 C18 C19 C20 -176.2(4) . . . . ? N3 C19 C20 C21 -146.8(4) . . . . ? C18 C19 C20 C21 31.0(6) . . . . ? N3 C19 C20 C25 34.9(6) . . . . ? C18 C19 C20 C25 -147.4(4) . . . . ? C25 C20 C21 C22 1.0(7) . . . . ? C19 C20 C21 C22 -177.4(5) . . . . ? C20 C21 C22 C23 0.1(8) . . . . ? C21 C22 C23 C24 -0.7(8) . . . . ? C22 C23 C24 C25 0.1(7) . . . . ? C22 C23 C24 C26 -179.5(5) . . . . ? Zn1 O1 C25 C24 -36.5(5) . . . . ? Zn2 O1 C25 C24 154.3(3) . . . . ? Zn1 O1 C25 C20 143.4(3) . . . . ? Zn2 O1 C25 C20 -25.9(6) . . . . ? C23 C24 C25 O1 -179.1(4) . . . . ? C26 C24 C25 O1 0.5(6) . . . . ? C23 C24 C25 C20 1.1(6) . . . . ? C26 C24 C25 C20 -179.4(4) . . . . ? C21 C20 C25 O1 178.6(4) . . . . ? C19 C20 C25 O1 -3.1(6) . . . . ? C21 C20 C25 C24 -1.6(6) . . . . ? C19 C20 C25 C24 176.7(4) . . . . ? C30 N2 C26 C27 -2.2(6) . . . . ? Zn1 N2 C26 C27 152.9(3) . . . . ? C30 N2 C26 C24 174.5(4) . . . . ? Zn1 N2 C26 C24 -30.3(5) . . . . ? C23 C24 C26 N2 -146.3(4) . . . . ? C25 C24 C26 N2 34.1(6) . . . . ? C23 C24 C26 C27 30.4(6) . . . . ? C25 C24 C26 C27 -149.1(4) . . . . ? N2 C26 C27 C28 1.3(7) . . . . ? C24 C26 C27 C28 -175.5(4) . . . . ? C26 C27 C28 C29 1.0(7) . . . . ? C27 C28 C29 C30 -2.3(7) . . . . ? C26 N2 C30 C29 0.9(7) . . . . ? Zn1 N2 C30 C29 -157.7(4) . . . . ? C26 N2 C30 C31 -176.0(4) . . . . ? Zn1 N2 C30 C31 25.4(4) . . . . ? C28 C29 C30 N2 1.4(7) . . . . ? C28 C29 C30 C31 178.1(4) . . . . ? C33 N1 C31 C32 -8.3(7) . . . . ? Zn1 N1 C31 C32 167.0(4) . . . . ? C33 N1 C31 C30 171.6(4) . . . . ? Zn1 N1 C31 C30 -13.1(5) . . . . ? N2 C30 C31 N1 -8.3(6) . . . . ? C29 C30 C31 N1 174.8(4) . . . . ? N2 C30 C31 C32 171.6(4) . . . . ? C29 C30 C31 C32 -5.3(7) . . . . ? C31 N1 C33 C34 86.7(6) . . . . ? Zn1 N1 C33 C34 -88.2(5) . . . . ? C31 N1 C33 C38 -101.5(5) . . . . ? Zn1 N1 C33 C38 83.6(4) . . . . ? C38 C33 C34 C35 0.0(7) . . . . ? N1 C33 C34 C35 171.2(4) . . . . ? C38 C33 C34 C42 -177.3(4) . . . . ? N1 C33 C34 C42 -6.0(7) . . . . ? C33 C34 C35 C36 0.0(7) . . . . ? C42 C34 C35 C36 177.4(5) . . . . ? C34 C35 C36 C37 -0.1(8) . . . . ? C35 C36 C37 C38 0.2(8) . . . . ? C36 C37 C38 C33 -0.2(7) . . . . ? C36 C37 C38 C39 179.6(5) . . . . ? C34 C33 C38 C37 0.1(7) . . . . ? N1 C33 C38 C37 -171.6(4) . . . . ? C34 C33 C38 C39 -179.7(4) . . . . ? N1 C33 C38 C39 8.5(6) . . . . ? C37 C38 C39 C41 27.1(7) . . . . ? C33 C38 C39 C41 -153.1(4) . . . . ? C37 C38 C39 C40 -97.4(6) . . . . ? C33 C38 C39 C40 82.5(5) . . . . ? C33 C34 C42 C44 111.2(5) . . . . ? C35 C34 C42 C44 -66.0(6) . . . . ? C33 C34 C42 C43 -124.9(5) . . . . ? C35 C34 C42 C43 57.9(6) . . . . ? Zn2 O2 C45 O3 6.6(7) . . . . ? Zn2 O2 C45 C46 -173.3(3) . . . . ? Zn1 O3 C45 O2 1.6(7) . . . . ? Zn1 O3 C45 C46 -178.5(3) . . . . ? Zn1 O4 C47 O5 15.6(7) . . . . ? Zn1 O4 C47 C48 -164.1(4) . . . . ? Zn2 O5 C47 O4 -2.2(7) . . . . ? Zn2 O5 C47 C48 177.5(3) . . . . ? O5' Zn2' O1' C25' -135.4(4) . . . . ? O2' Zn2' O1' C25' 114.2(4) . . . . ? N3' Zn2' O1' C25' 11.4(4) . . . . ? N4' Zn2' O1' C25' -32.7(6) . . . . ? O5' Zn2' O1' Zn1' 64.72(14) . . . . ? O2' Zn2' O1' Zn1' -45.71(14) . . . . ? N3' Zn2' O1' Zn1' -148.44(14) . . . . ? N4' Zn2' O1' Zn1' 167.4(3) . . . . ? O3' Zn1' O1' C25' -96.8(3) . . . . ? O4' Zn1' O1' C25' 146.8(3) . . . . ? N2' Zn1' O1' C25' 41.4(3) . . . . ? N1' Zn1' O1' C25' 32.7(6) . . . . ? O3' Zn1' O1' Zn2' 65.05(14) . . . . ? O4' Zn1' O1' Zn2' -51.36(15) . . . . ? N2' Zn1' O1' Zn2' -156.78(15) . . . . ? N1' Zn1' O1' Zn2' -165.5(4) . . . . ? O5' Zn2' O2' C45' -87.8(4) . . . . ? O1' Zn2' O2' C45' 9.5(4) . . . . ? N3' Zn2' O2' C45' 99.6(4) . . . . ? N4' Zn2' O2' C45' 179.8(4) . . . . ? O4' Zn1' O3' C45' 43.9(4) . . . . ? N2' Zn1' O3' C45' -149.6(3) . . . . ? O1' Zn1' O3' C45' -57.7(3) . . . . ? N1' Zn1' O3' C45' 135.6(3) . . . . ? O3' Zn1' O4' C47' -90.2(5) . . . . ? N2' Zn1' O4' C47' 99.1(5) . . . . ? O1' Zn1' O4' C47' 11.0(5) . . . . ? N1' Zn1' O4' C47' 175.4(5) . . . . ? O1' Zn2' O5' C47' -53.6(4) . . . . ? O2' Zn2' O5' C47' 46.3(4) . . . . ? N3' Zn2' O5' C47' -147.0(4) . . . . ? N4' Zn2' O5' C47' 143.7(4) . . . . ? O3' Zn1' N1' C31' 161.3(3) . . . . ? O4' Zn1' N1' C31' -83.7(3) . . . . ? N2' Zn1' N1' C31' 22.6(3) . . . . ? O1' Zn1' N1' C31' 31.5(6) . . . . ? O3' Zn1' N1' C33' -23.4(3) . . . . ? O4' Zn1' N1' C33' 91.7(3) . . . . ? N2' Zn1' N1' C33' -162.1(4) . . . . ? O1' Zn1' N1' C33' -153.1(4) . . . . ? O3' Zn1' N2' C26' 93.2(4) . . . . ? O4' Zn1' N2' C26' -99.5(4) . . . . ? O1' Zn1' N2' C26' -2.8(3) . . . . ? N1' Zn1' N2' C26' 174.6(4) . . . . ? O3' Zn1' N2' C30' -108.6(3) . . . . ? O4' Zn1' N2' C30' 58.8(3) . . . . ? O1' Zn1' N2' C30' 155.5(3) . . . . ? N1' Zn1' N2' C30' -27.2(3) . . . . ? O5' Zn2' N3' C19' 103.4(4) . . . . ? O1' Zn2' N3' C19' 8.3(3) . . . . ? O2' Zn2' N3' C19' -89.4(3) . . . . ? N4' Zn2' N3' C19' 175.7(4) . . . . ? O5' Zn2' N3' C15' -89.8(3) . . . . ? O1' Zn2' N3' C15' 175.1(3) . . . . ? O2' Zn2' N3' C15' 77.4(3) . . . . ? N4' Zn2' N3' C15' -17.5(3) . . . . ? O5' Zn2' N4' C13' 164.1(3) . . . . ? O1' Zn2' N4' C13' 60.7(6) . . . . ? O2' Zn2' N4' C13' -86.3(3) . . . . ? N3' Zn2' N4' C13' 15.5(3) . . . . ? O5' Zn2' N4' C1' -18.6(3) . . . . ? O1' Zn2' N4' C1' -122.0(4) . . . . ? O2' Zn2' N4' C1' 91.1(3) . . . . ? N3' Zn2' N4' C1' -167.1(3) . . . . ? C13' N4' C1' C2' 96.9(5) . . . . ? Zn2' N4' C1' C2' -80.3(5) . . . . ? C13' N4' C1' C6' -88.5(5) . . . . ? Zn2' N4' C1' C6' 94.3(4) . . . . ? C6' C1' C2' C3' 4.1(7) . . . . ? N4' C1' C2' C3' 178.5(4) . . . . ? C6' C1' C2' C10' -175.8(4) . . . . ? N4' C1' C2' C10' -1.4(7) . . . . ? C1' C2' C3' C4' -3.5(7) . . . . ? C10' C2' C3' C4' 176.4(5) . . . . ? C2' C3' C4' C5' 1.4(8) . . . . ? C3' C4' C5' C6' 0.4(8) . . . . ? C4' C5' C6' C1' 0.2(7) . . . . ? C4' C5' C6' C7' -178.9(5) . . . . ? C2' C1' C6' C5' -2.5(7) . . . . ? N4' C1' C6' C5' -177.0(4) . . . . ? C2' C1' C6' C7' 176.6(4) . . . . ? N4' C1' C6' C7' 2.1(6) . . . . ? C5' C6' C7' C9' 58.9(7) . . . . ? C1' C6' C7' C9' -120.1(5) . . . . ? C5' C6' C7' C8' -64.5(7) . . . . ? C1' C6' C7' C8' 116.5(6) . . . . ? C1' C2' C10' C12' -116.6(6) . . . . ? C3' C2' C10' C12' 63.4(7) . . . . ? C1' C2' C10' C11' 117.6(5) . . . . ? C3' C2' C10' C11' -62.4(6) . . . . ? C1' N4' C13' C14' -5.0(7) . . . . ? Zn2' N4' C13' C14' 172.4(4) . . . . ? C1' N4' C13' C15' 172.0(4) . . . . ? Zn2' N4' C13' C15' -10.6(5) . . . . ? C19' N3' C15' C16' 2.5(6) . . . . ? Zn2' N3' C15' C16' -165.4(3) . . . . ? C19' N3' C15' C13' -174.4(4) . . . . ? Zn2' N3' C15' C13' 17.6(4) . . . . ? N4' C13' C15' N3' -5.1(6) . . . . ? C14' C13' C15' N3' 172.2(4) . . . . ? N4' C13' C15' C16' 178.0(4) . . . . ? C14' C13' C15' C16' -4.7(7) . . . . ? N3' C15' C16' C17' -1.1(7) . . . . ? C13' C15' C16' C17' 175.6(4) . . . . ? C15' C16' C17' C18' -0.1(7) . . . . ? C16' C17' C18' C19' 0.0(7) . . . . ? C15' N3' C19' C18' -2.5(6) . . . . ? Zn2' N3' C19' C18' 163.2(3) . . . . ? C15' N3' C19' C20' 174.5(4) . . . . ? Zn2' N3' C19' C20' -19.8(5) . . . . ? C17' C18' C19' N3' 1.3(6) . . . . ? C17' C18' C19' C20' -175.7(4) . . . . ? N3' C19' C20' C21' -165.1(4) . . . . ? C18' C19' C20' C21' 11.8(6) . . . . ? N3' C19' C20' C25' 14.3(6) . . . . ? C18' C19' C20' C25' -168.8(4) . . . . ? C25' C20' C21' C22' -1.2(7) . . . . ? C19' C20' C21' C22' 178.3(4) . . . . ? C20' C21' C22' C23' -2.3(7) . . . . ? C21' C22' C23' C24' 1.7(7) . . . . ? C22' C23' C24' C25' 2.5(7) . . . . ? C22' C23' C24' C26' 179.2(4) . . . . ? Zn2' O1' C25' C24' 160.7(3) . . . . ? Zn1' O1' C25' C24' -43.2(5) . . . . ? Zn2' O1' C25' C20' -18.7(6) . . . . ? Zn1' O1' C25' C20' 137.4(3) . . . . ? C23' C24' C25' O1' 174.7(4) . . . . ? C26' C24' C25' O1' -1.8(6) . . . . ? C23' C24' C25' C20' -5.9(6) . . . . ? C26' C24' C25' C20' 177.6(4) . . . . ? C21' C20' C25' O1' -175.4(4) . . . . ? C19' C20' C25' O1' 5.2(7) . . . . ? C21' C20' C25' C24' 5.2(6) . . . . ? C19' C20' C25' C24' -174.2(4) . . . . ? C30' N2' C26' C27' -4.1(6) . . . . ? Zn1' N2' C26' C27' 152.4(3) . . . . ? C30' N2' C26' C24' 172.0(4) . . . . ? Zn1' N2' C26' C24' -31.5(5) . . . . ? C23' C24' C26' N2' -135.0(4) . . . . ? C25' C24' C26' N2' 41.7(6) . . . . ? C23' C24' C26' C27' 41.1(6) . . . . ? C25' C24' C26' C27' -142.3(5) . . . . ? N2' C26' C27' C28' 1.0(7) . . . . ? C24' C26' C27' C28' -175.1(4) . . . . ? C26' C27' C28' C29' 2.6(7) . . . . ? C27' C28' C29' C30' -3.0(7) . . . . ? C26' N2' C30' C29' 3.7(6) . . . . ? Zn1' N2' C30' C29' -155.8(4) . . . . ? C26' N2' C30' C31' -171.7(4) . . . . ? Zn1' N2' C30' C31' 28.8(4) . . . . ? C28' C29' C30' N2' -0.1(7) . . . . ? C28' C29' C30' C31' 174.9(4) . . . . ? C33' N1' C31' C30' 170.4(4) . . . . ? Zn1' N1' C31' C30' -14.1(5) . . . . ? C33' N1' C31' C32' -7.0(7) . . . . ? Zn1' N1' C31' C32' 168.5(4) . . . . ? N2' C30' C31' N1' -9.3(6) . . . . ? C29' C30' C31' N1' 175.3(4) . . . . ? N2' C30' C31' C32' 168.3(4) . . . . ? C29' C30' C31' C32' -7.1(7) . . . . ? C31' N1' C33' C38' -103.1(5) . . . . ? Zn1' N1' C33' C38' 82.0(4) . . . . ? C31' N1' C33' C34' 80.8(6) . . . . ? Zn1' N1' C33' C34' -94.1(5) . . . . ? C38' C33' C34' C35' 1.7(7) . . . . ? N1' C33' C34' C35' 177.6(4) . . . . ? C38' C33' C34' C42' -176.6(4) . . . . ? N1' C33' C34' C42' -0.8(7) . . . . ? C33' C34' C35' C36' 0.0(7) . . . . ? C42' C34' C35' C36' 178.4(5) . . . . ? C34' C35' C36' C37' -1.4(8) . . . . ? C35' C36' C37' C38' 1.1(8) . . . . ? C36' C37' C38' C33' 0.5(7) . . . . ? C36' C37' C38' C39' 177.2(4) . . . . ? C34' C33' C38' C37' -1.9(6) . . . . ? N1' C33' C38' C37' -178.0(4) . . . . ? C34' C33' C38' C39' -178.6(4) . . . . ? N1' C33' C38' C39' 5.3(6) . . . . ? C37' C38' C39' C41' -83.4(6) . . . . ? C33' C38' C39' C41' 93.2(5) . . . . ? C37' C38' C39' C40' 40.9(6) . . . . ? C33' C38' C39' C40' -142.6(4) . . . . ? C35' C34' C42' C44' 58.9(6) . . . . ? C33' C34' C42' C44' -122.9(5) . . . . ? C35' C34' C42' C43' -65.2(6) . . . . ? C33' C34' C42' C43' 113.1(5) . . . . ? Zn2' O2' C45' O3' 9.6(7) . . . . ? Zn2' O2' C45' C46' -170.4(3) . . . . ? Zn1' O3' C45' O2' 19.7(6) . . . . ? Zn1' O3' C45' C46' -160.3(3) . . . . ? Zn2' O5' C47' O4' 10.9(7) . . . . ? Zn2' O5' C47' C48' -169.9(4) . . . . ? Zn1' O4' C47' O5' 14.0(8) . . . . ? Zn1' O4' C47' C48' -165.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.165 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.086 # Attachment '06047.cif' data_06047 _database_code_depnum_ccdc_archive 'CCDC 651129' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(c44 H50 Cl2 N4 O2 Zn2)(C H Cl3)' _chemical_formula_sum 'C45 H51 Cl5 N4 O2 Zn2' _chemical_formula_weight 987.89 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.406(10) _cell_length_b 13.866(11) _cell_length_c 14.110(12) _cell_angle_alpha 81.701(15) _cell_angle_beta 76.356(15) _cell_angle_gamma 75.449(16) _cell_volume 2274(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1013 _cell_measurement_theta_min 2.512 _cell_measurement_theta_max 24.063 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.443 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1020 _exptl_absorpt_coefficient_mu 1.390 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.631 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ; absorption correction based on 6565 reflections(SADABS);Rint 0.0722 before correction and 0.0410 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16513 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_av_sigmaI/netI 0.0964 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7944 _reflns_number_gt 5493 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Disordered CHCl3 was omitted using the SQUEEZE option of PLATON.The solvent accessible voids are 266.9 A3 with an estimated 128e/cell to be added.Two solvent CHCl3 molecules/unit cell accounting for 116e were included in the formula, FWt, (000) and density calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34. 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^)+(0.0492P)^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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7944 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1206 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 0.938 _refine_ls_restrained_S_all 0.938 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.60472(4) 0.24584(4) 0.74990(4) 0.02713(15) Uani 1 1 d . . . Zn2 Zn 0.70942(4) 0.41879(4) 0.76877(3) 0.02491(15) Uani 1 1 d . . . Cl1 Cl 0.47599(10) 0.17435(9) 0.85848(8) 0.0375(3) Uani 1 1 d . . . Cl2 Cl 0.77200(10) 0.47256(10) 0.61488(8) 0.0401(3) Uani 1 1 d . . . O1 O 0.5475(2) 0.3928(2) 0.7635(2) 0.0282(7) Uani 1 1 d . . . O2 O 0.7301(2) 0.2719(2) 0.8021(2) 0.0272(7) Uani 1 1 d . . . H2 H 0.7846 0.2266 0.8339 0.033 Uiso 1 1 calc R . . N1 N 0.7063(3) 0.1258(3) 0.6651(3) 0.0324(9) Uani 1 1 d . . . N2 N 0.5393(3) 0.2762(3) 0.6191(3) 0.0286(9) Uani 1 1 d . . . N3 N 0.6020(3) 0.5345(3) 0.8486(2) 0.0238(8) Uani 1 1 d . . . N4 N 0.8151(3) 0.4417(3) 0.8610(2) 0.0243(8) Uani 1 1 d . . . C1 C 0.8095(4) 0.0610(3) 0.6876(3) 0.0316(11) Uani 1 1 d . . . C2 C 0.8070(4) -0.0282(4) 0.7460(4) 0.0394(12) Uani 1 1 d . . . C3 C 0.9083(4) -0.0847(4) 0.7698(4) 0.0426(13) Uani 1 1 d . . . H3 H 0.9083 -0.1455 0.8106 0.051 Uiso 1 1 calc R . . C4 C 1.0087(4) -0.0536(4) 0.7349(4) 0.0445(13) Uani 1 1 d . . . H4 H 1.0777 -0.0942 0.7498 0.053 Uiso 1 1 calc R . . C5 C 1.0096(4) 0.0358(4) 0.6787(3) 0.0358(12) Uani 1 1 d . . . H5 H 1.0790 0.0573 0.6566 0.043 Uiso 1 1 calc R . . C6 C 0.9105(4) 0.0952(3) 0.6536(3) 0.0305(11) Uani 1 1 d . . . C7 C 0.9135(4) 0.1935(3) 0.5917(3) 0.0339(11) Uani 1 1 d . . . H7 H 0.8370 0.2394 0.6095 0.041 Uiso 1 1 calc R . . C8 C 1.0016(4) 0.2446(4) 0.6085(4) 0.0491(14) Uani 1 1 d . . . H8A H 0.9911 0.2501 0.6787 0.074 Uiso 1 1 calc R . . H8B H 0.9924 0.3116 0.5735 0.074 Uiso 1 1 calc R . . H8C H 1.0782 0.2050 0.5842 0.074 Uiso 1 1 calc R . . C9 C 0.9346(5) 0.1777(4) 0.4819(3) 0.0525(15) Uani 1 1 d . . . H9A H 1.0079 0.1307 0.4631 0.079 Uiso 1 1 calc R . . H9B H 0.9358 0.2419 0.4426 0.079 Uiso 1 1 calc R . . H9C H 0.8735 0.1505 0.4706 0.079 Uiso 1 1 calc R . . C10 C 0.6995(5) -0.0662(4) 0.7875(5) 0.071(2) Uani 1 1 d . . . H10 H 0.6355 -0.0182 0.7623 0.085 Uiso 1 1 calc R . . C11 C 0.6705(6) -0.0709(6) 0.8975(6) 0.114(3) Uani 1 1 d . . . H11A H 0.7273 -0.1237 0.9241 0.171 Uiso 1 1 calc R . . H11B H 0.5950 -0.0855 0.9216 0.171 Uiso 1 1 calc R . . H11C H 0.6705 -0.0064 0.9183 0.171 Uiso 1 1 calc R . . C12 C 0.7116(6) -0.1708(5) 0.7514(8) 0.125(4) Uani 1 1 d . . . H12A H 0.7349 -0.1669 0.6798 0.187 Uiso 1 1 calc R . . H12B H 0.6384 -0.1904 0.7716 0.187 Uiso 1 1 calc R . . H12C H 0.7692 -0.2207 0.7801 0.187 Uiso 1 1 calc R . . C13 C 0.6652(4) 0.1148(4) 0.5928(4) 0.0378(12) Uani 1 1 d . . . C14 C 0.7114(5) 0.0292(4) 0.5307(4) 0.0562(16) Uani 1 1 d . . . H14A H 0.7841 -0.0091 0.5460 0.084 Uiso 1 1 calc R . . H14B H 0.7233 0.0548 0.4615 0.084 Uiso 1 1 calc R . . H14C H 0.6572 -0.0142 0.5439 0.084 Uiso 1 1 calc R . . C15 C 0.5650(4) 0.1933(4) 0.5723(4) 0.0389(12) Uani 1 1 d . . . C16 C 0.5038(5) 0.1817(4) 0.5055(5) 0.0640(18) Uani 1 1 d . . . H16 H 0.5239 0.1232 0.4716 0.077 Uiso 1 1 calc R . . C17 C 0.4119(6) 0.2592(5) 0.4905(5) 0.072(2) Uani 1 1 d . . . H17 H 0.3660 0.2528 0.4476 0.087 Uiso 1 1 calc R . . C18 C 0.3872(4) 0.3429(4) 0.5358(4) 0.0515(15) Uani 1 1 d . . . H18 H 0.3241 0.3952 0.5248 0.062 Uiso 1 1 calc R . . C19 C 0.4543(4) 0.3539(4) 0.5999(3) 0.0314(11) Uani 1 1 d . . . C20 C 0.4328(3) 0.4514(3) 0.6414(3) 0.0279(10) Uani 1 1 d . . . C21 C 0.3652(4) 0.5339(4) 0.5996(3) 0.0318(11) Uani 1 1 d . . . H21 H 0.3355 0.5258 0.5458 0.038 Uiso 1 1 calc R . . C22 C 0.3392(4) 0.6278(4) 0.6329(3) 0.0384(12) Uani 1 1 d . . . H22 H 0.2926 0.6828 0.6024 0.046 Uiso 1 1 calc R . . C23 C 0.3818(4) 0.6405(4) 0.7107(3) 0.0338(11) Uani 1 1 d . . . H23 H 0.3624 0.7045 0.7348 0.041 Uiso 1 1 calc R . . C24 C 0.4523(3) 0.5621(3) 0.7547(3) 0.0261(10) Uani 1 1 d . . . C25 C 0.4809(3) 0.4647(3) 0.7202(3) 0.0254(10) Uani 1 1 d . . . C26 C 0.4962(4) 0.5801(3) 0.8375(3) 0.0266(10) Uani 1 1 d . . . C27 C 0.4268(4) 0.6485(4) 0.9043(3) 0.0382(12) Uani 1 1 d . . . H27 H 0.3518 0.6813 0.8968 0.046 Uiso 1 1 calc R . . C28 C 0.4685(4) 0.6672(4) 0.9800(3) 0.0363(12) Uani 1 1 d . . . H28 H 0.4213 0.7116 1.0263 0.044 Uiso 1 1 calc R . . C29 C 0.5773(4) 0.6224(4) 0.9891(3) 0.0346(11) Uani 1 1 d . . . H29 H 0.6075 0.6369 1.0399 0.042 Uiso 1 1 calc R . . C30 C 0.6428(4) 0.5552(3) 0.9225(3) 0.0271(10) Uani 1 1 d . . . C31 C 0.7635(4) 0.5040(3) 0.9254(3) 0.0283(10) Uani 1 1 d . . . C32 C 0.8140(4) 0.5290(4) 1.0027(3) 0.0444(13) Uani 1 1 d . . . H32A H 0.8925 0.4899 0.9973 0.067 Uiso 1 1 calc R . . H32B H 0.7690 0.5128 1.0675 0.067 Uiso 1 1 calc R . . H32C H 0.8134 0.6005 0.9939 0.067 Uiso 1 1 calc R . . C33 C 0.9348(3) 0.3953(3) 0.8538(3) 0.0281(11) Uani 1 1 d . . . C34 C 0.9686(4) 0.3022(4) 0.9043(3) 0.0329(11) Uani 1 1 d . . . C35 C 1.0845(4) 0.2628(4) 0.8956(4) 0.0408(12) Uani 1 1 d . . . H35 H 1.1102 0.2017 0.9322 0.049 Uiso 1 1 calc R . . C36 C 1.1631(4) 0.3107(4) 0.8348(4) 0.0448(13) Uani 1 1 d . . . H36 H 1.2421 0.2815 0.8286 0.054 Uiso 1 1 calc R . . C37 C 1.1287(4) 0.3992(4) 0.7836(4) 0.0391(12) Uani 1 1 d . . . H37 H 1.1843 0.4312 0.7422 0.047 Uiso 1 1 calc R . . C38 C 1.0129(4) 0.4449(3) 0.7901(3) 0.0303(11) Uani 1 1 d . . . C39 C 0.9784(4) 0.5420(4) 0.7315(3) 0.0365(12) Uani 1 1 d . . . H39 H 0.8940 0.5563 0.7378 0.044 Uiso 1 1 calc R . . C40 C 1.0335(5) 0.5383(4) 0.6226(4) 0.0517(15) Uani 1 1 d . . . H40A H 1.1140 0.5397 0.6126 0.078 Uiso 1 1 calc R . . H40B H 0.9945 0.5962 0.5852 0.078 Uiso 1 1 calc R . . H40C H 1.0272 0.4766 0.6001 0.078 Uiso 1 1 calc R . . C41 C 1.0060(5) 0.6279(4) 0.7719(4) 0.0510(14) Uani 1 1 d . . . H41A H 0.9637 0.6344 0.8395 0.077 Uiso 1 1 calc R . . H41B H 0.9841 0.6904 0.7316 0.077 Uiso 1 1 calc R . . H41C H 1.0879 0.6137 0.7702 0.077 Uiso 1 1 calc R . . C42 C 0.8834(4) 0.2444(4) 0.9682(3) 0.0355(12) Uani 1 1 d . . . H42 H 0.8061 0.2777 0.9554 0.043 Uiso 1 1 calc R . . C43 C 0.9109(5) 0.1361(4) 0.9432(4) 0.0532(15) Uani 1 1 d . . . H43A H 0.9283 0.1345 0.8719 0.080 Uiso 1 1 calc R . . H43B H 0.8451 0.1066 0.9719 0.080 Uiso 1 1 calc R . . H43C H 0.9768 0.0977 0.9697 0.080 Uiso 1 1 calc R . . C44 C 0.8800(4) 0.2475(4) 1.0762(4) 0.0532(15) Uani 1 1 d . . . H44A H 0.9557 0.2173 1.0899 0.080 Uiso 1 1 calc R . . H44B H 0.8251 0.2101 1.1159 0.080 Uiso 1 1 calc R . . H44C H 0.8570 0.3172 1.0923 0.080 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0242(3) 0.0316(3) 0.0267(3) -0.0058(2) -0.0058(2) -0.0062(2) Zn2 0.0223(3) 0.0325(3) 0.0211(3) -0.0068(2) -0.0051(2) -0.0052(2) Cl1 0.0393(7) 0.0423(8) 0.0340(7) -0.0079(5) -0.0015(6) -0.0181(6) Cl2 0.0375(7) 0.0591(9) 0.0225(6) -0.0007(6) -0.0062(5) -0.0108(6) O1 0.0225(16) 0.0367(19) 0.0267(17) -0.0024(14) -0.0095(14) -0.0056(14) O2 0.0297(16) 0.0352(19) 0.0206(16) -0.0088(13) -0.0061(13) -0.0101(14) N1 0.028(2) 0.029(2) 0.041(2) -0.0073(18) -0.0079(19) -0.0041(18) N2 0.024(2) 0.038(2) 0.026(2) -0.0052(18) -0.0102(17) -0.0045(18) N3 0.023(2) 0.028(2) 0.0206(19) -0.0055(16) -0.0040(16) -0.0054(16) N4 0.0238(19) 0.028(2) 0.0197(19) -0.0046(16) 0.0006(16) -0.0075(17) C1 0.026(3) 0.036(3) 0.033(3) -0.010(2) -0.010(2) 0.000(2) C2 0.037(3) 0.032(3) 0.046(3) -0.007(2) -0.004(2) -0.003(2) C3 0.048(3) 0.029(3) 0.044(3) 0.004(2) -0.011(3) -0.001(2) C4 0.036(3) 0.046(3) 0.048(3) -0.007(3) -0.016(3) 0.007(3) C5 0.025(3) 0.038(3) 0.039(3) -0.004(2) -0.002(2) -0.002(2) C6 0.033(3) 0.035(3) 0.022(2) -0.011(2) -0.003(2) -0.003(2) C7 0.030(3) 0.033(3) 0.035(3) -0.010(2) -0.003(2) -0.002(2) C8 0.045(3) 0.053(4) 0.052(4) 0.001(3) -0.010(3) -0.020(3) C9 0.058(4) 0.070(4) 0.029(3) -0.003(3) -0.008(3) -0.013(3) C10 0.043(4) 0.047(4) 0.114(6) 0.010(4) -0.008(4) -0.013(3) C11 0.063(5) 0.129(7) 0.099(6) 0.061(5) 0.015(4) -0.001(5) C12 0.060(4) 0.050(5) 0.276(12) -0.018(6) -0.054(6) -0.014(4) C13 0.038(3) 0.033(3) 0.046(3) -0.016(2) -0.014(3) -0.004(2) C14 0.049(3) 0.059(4) 0.067(4) -0.035(3) -0.027(3) 0.006(3) C15 0.036(3) 0.045(3) 0.041(3) -0.017(2) -0.016(2) -0.003(2) C16 0.061(4) 0.059(4) 0.089(5) -0.037(3) -0.050(4) 0.006(3) C17 0.082(5) 0.061(4) 0.096(5) -0.028(4) -0.065(4) -0.001(4) C18 0.044(3) 0.047(4) 0.071(4) -0.018(3) -0.036(3) 0.004(3) C19 0.020(2) 0.047(3) 0.028(3) -0.006(2) -0.004(2) -0.007(2) C20 0.020(2) 0.040(3) 0.022(2) -0.003(2) -0.0023(19) -0.006(2) C21 0.019(2) 0.047(3) 0.028(3) -0.009(2) -0.005(2) -0.001(2) C22 0.029(3) 0.047(3) 0.036(3) 0.001(2) -0.015(2) 0.001(2) C23 0.026(3) 0.037(3) 0.037(3) -0.009(2) -0.009(2) 0.001(2) C24 0.015(2) 0.039(3) 0.022(2) -0.005(2) -0.0014(19) -0.004(2) C25 0.013(2) 0.037(3) 0.024(2) -0.001(2) 0.0004(19) -0.007(2) C26 0.029(3) 0.031(3) 0.020(2) -0.0056(19) 0.000(2) -0.009(2) C27 0.027(3) 0.051(3) 0.032(3) -0.006(2) -0.005(2) 0.000(2) C28 0.032(3) 0.046(3) 0.030(3) -0.016(2) -0.002(2) -0.002(2) C29 0.037(3) 0.041(3) 0.026(3) -0.009(2) -0.004(2) -0.008(2) C30 0.031(3) 0.030(3) 0.023(2) -0.003(2) -0.003(2) -0.013(2) C31 0.029(3) 0.036(3) 0.024(2) -0.001(2) -0.009(2) -0.012(2) C32 0.040(3) 0.060(4) 0.038(3) -0.025(3) -0.011(2) -0.005(3) C33 0.020(2) 0.040(3) 0.025(2) -0.013(2) -0.007(2) 0.001(2) C34 0.031(3) 0.043(3) 0.027(3) -0.008(2) -0.008(2) -0.007(2) C35 0.037(3) 0.046(3) 0.039(3) -0.006(2) -0.011(2) -0.004(3) C36 0.026(3) 0.058(4) 0.050(3) -0.021(3) -0.008(3) -0.001(3) C37 0.033(3) 0.047(3) 0.040(3) -0.013(3) -0.004(2) -0.014(3) C38 0.025(2) 0.038(3) 0.029(3) -0.014(2) -0.002(2) -0.007(2) C39 0.033(3) 0.045(3) 0.033(3) -0.004(2) -0.002(2) -0.017(2) C40 0.056(4) 0.068(4) 0.038(3) 0.002(3) -0.005(3) -0.033(3) C41 0.053(3) 0.052(4) 0.049(3) -0.014(3) -0.004(3) -0.015(3) C42 0.033(3) 0.043(3) 0.029(3) 0.001(2) -0.012(2) -0.004(2) C43 0.051(3) 0.043(3) 0.060(4) 0.006(3) -0.006(3) -0.012(3) C44 0.042(3) 0.077(4) 0.039(3) 0.007(3) -0.012(3) -0.014(3) _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 O2 1.998(3) . ? Zn1 O1 2.003(3) . ? Zn1 N2 2.134(4) . ? Zn1 N1 2.145(4) . ? Zn1 Cl1 2.2547(17) . ? Zn2 O2 1.989(3) . ? Zn2 N3 2.087(4) . ? Zn2 O1 2.148(3) . ? Zn2 N4 2.155(4) . ? Zn2 Cl2 2.214(2) . ? O1 C25 1.303(5) . ? O2 H2 0.9500 . ? N1 C13 1.286(6) . ? N1 C1 1.441(6) . ? N2 C15 1.339(6) . ? N2 C19 1.352(5) . ? N3 C26 1.341(5) . ? N3 C30 1.354(5) . ? N4 C31 1.288(5) . ? N4 C33 1.448(5) . ? C1 C2 1.387(6) . ? C1 C6 1.405(6) . ? C2 C3 1.390(7) . ? C2 C10 1.515(7) . ? C3 C4 1.378(7) . ? C3 H3 0.9500 . ? C4 C5 1.373(6) . ? C4 H4 0.9500 . ? C5 C6 1.387(6) . ? C5 H5 0.9500 . ? C6 C7 1.513(6) . ? C7 C8 1.521(6) . ? C7 C9 1.546(6) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.504(9) . ? C10 C12 1.566(9) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.487(7) . ? C13 C14 1.491(6) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.391(6) . ? C16 C17 1.391(8) . ? C16 H16 0.9500 . ? C17 C18 1.338(7) . ? C17 H17 0.9500 . ? C18 C19 1.411(6) . ? C18 H18 0.9500 . ? C19 C20 1.487(6) . ? C20 C21 1.385(6) . ? C20 C25 1.434(6) . ? C21 C22 1.383(6) . ? C21 H21 0.9500 . ? C22 C23 1.375(6) . ? C22 H22 0.9500 . ? C23 C24 1.384(6) . ? C23 H23 0.9500 . ? C24 C25 1.432(6) . ? C24 C26 1.476(6) . ? C26 C27 1.412(6) . ? C27 C28 1.373(6) . ? C27 H27 0.9500 . ? C28 C29 1.364(6) . ? C28 H28 0.9500 . ? C29 C30 1.387(6) . ? C29 H29 0.9500 . ? C30 C31 1.495(6) . ? C31 C32 1.497(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.399(6) . ? C33 C38 1.402(6) . ? C34 C35 1.386(6) . ? C34 C42 1.529(6) . ? C35 C36 1.376(7) . ? C35 H35 0.9500 . ? C36 C37 1.355(7) . ? C36 H36 0.9500 . ? C37 C38 1.404(6) . ? C37 H37 0.9500 . ? C38 C39 1.494(6) . ? C39 C40 1.530(6) . ? C39 C41 1.534(6) . ? C39 H39 1.0000 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C44 1.521(6) . ? C42 C43 1.528(7) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Zn1 O1 80.27(12) . . ? O2 Zn1 N2 139.65(13) . . ? O1 Zn1 N2 85.57(13) . . ? O2 Zn1 N1 96.92(14) . . ? O1 Zn1 N1 149.81(13) . . ? N2 Zn1 N1 77.25(15) . . ? O2 Zn1 Cl1 116.18(10) . . ? O1 Zn1 Cl1 104.60(10) . . ? N2 Zn1 Cl1 103.89(11) . . ? N1 Zn1 Cl1 103.54(12) . . ? O2 Zn2 N3 128.74(13) . . ? O2 Zn2 O1 77.03(12) . . ? N3 Zn2 O1 80.53(13) . . ? O2 Zn2 N4 96.52(12) . . ? N3 Zn2 N4 77.90(14) . . ? O1 Zn2 N4 145.95(12) . . ? O2 Zn2 Cl2 117.67(9) . . ? N3 Zn2 Cl2 111.78(11) . . ? O1 Zn2 Cl2 102.04(9) . . ? N4 Zn2 Cl2 110.29(11) . . ? C25 O1 Zn1 134.1(3) . . ? C25 O1 Zn2 116.3(2) . . ? Zn1 O1 Zn2 95.30(12) . . ? Zn2 O2 Zn1 100.69(13) . . ? Zn2 O2 H2 129.7 . . ? Zn1 O2 H2 129.7 . . ? C13 N1 C1 122.5(4) . . ? C13 N1 Zn1 113.7(3) . . ? C1 N1 Zn1 123.8(3) . . ? C15 N2 C19 120.6(4) . . ? C15 N2 Zn1 110.4(3) . . ? C19 N2 Zn1 125.7(3) . . ? C26 N3 C30 120.2(4) . . ? C26 N3 Zn2 125.2(3) . . ? C30 N3 Zn2 114.3(3) . . ? C31 N4 C33 120.1(4) . . ? C31 N4 Zn2 114.3(3) . . ? C33 N4 Zn2 125.6(3) . . ? C2 C1 C6 121.7(4) . . ? C2 C1 N1 120.9(4) . . ? C6 C1 N1 117.3(4) . . ? C1 C2 C3 118.2(5) . . ? C1 C2 C10 123.6(5) . . ? C3 C2 C10 118.2(5) . . ? C4 C3 C2 120.8(5) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C5 C4 C3 120.4(5) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 120.9(5) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 118.0(4) . . ? C5 C6 C7 120.0(4) . . ? C1 C6 C7 122.0(4) . . ? C6 C7 C8 113.4(4) . . ? C6 C7 C9 110.2(4) . . ? C8 C7 C9 109.9(4) . . ? C6 C7 H7 107.7 . . ? C8 C7 H7 107.7 . . ? C9 C7 H7 107.7 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C2 111.3(6) . . ? C11 C10 C12 111.0(6) . . ? C2 C10 C12 110.5(5) . . ? C11 C10 H10 108.0 . . ? C2 C10 H10 108.0 . . ? C12 C10 H10 108.0 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 C15 116.4(4) . . ? N1 C13 C14 124.0(4) . . ? C15 C13 C14 119.6(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C16 122.1(5) . . ? N2 C15 C13 116.7(4) . . ? C16 C15 C13 121.2(4) . . ? C15 C16 C17 117.2(5) . . ? C15 C16 H16 121.4 . . ? C17 C16 H16 121.4 . . ? C18 C17 C16 120.8(5) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 120.5(5) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? N2 C19 C18 118.7(4) . . ? N2 C19 C20 121.8(4) . . ? C18 C19 C20 119.5(4) . . ? C21 C20 C25 118.5(4) . . ? C21 C20 C19 118.0(4) . . ? C25 C20 C19 123.5(4) . . ? C22 C21 C20 122.7(4) . . ? C22 C21 H21 118.6 . . ? C20 C21 H21 118.6 . . ? C23 C22 C21 119.1(4) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 121.5(4) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 120.0(4) . . ? C23 C24 C26 119.2(4) . . ? C25 C24 C26 120.8(4) . . ? O1 C25 C24 118.2(4) . . ? O1 C25 C20 123.6(4) . . ? C24 C25 C20 118.2(4) . . ? N3 C26 C27 119.7(4) . . ? N3 C26 C24 120.9(4) . . ? C27 C26 C24 119.4(4) . . ? C28 C27 C26 119.5(4) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C29 C28 C27 120.3(4) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 118.6(4) . . ? C28 C29 H29 120.7 . . ? C30 C29 H29 120.7 . . ? N3 C30 C29 121.7(4) . . ? N3 C30 C31 115.9(4) . . ? C29 C30 C31 122.4(4) . . ? N4 C31 C30 116.8(4) . . ? N4 C31 C32 125.6(4) . . ? C30 C31 C32 117.6(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C38 122.5(4) . . ? C34 C33 N4 120.4(4) . . ? C38 C33 N4 117.0(4) . . ? C35 C34 C33 117.4(4) . . ? C35 C34 C42 120.0(4) . . ? C33 C34 C42 122.6(4) . . ? C36 C35 C34 121.2(5) . . ? C36 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C37 C36 C35 120.5(5) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 121.7(5) . . ? C36 C37 H37 119.1 . . ? C38 C37 H37 119.1 . . ? C33 C38 C37 116.5(4) . . ? C33 C38 C39 123.4(4) . . ? C37 C38 C39 120.1(4) . . ? C38 C39 C40 112.5(4) . . ? C38 C39 C41 110.9(4) . . ? C40 C39 C41 110.0(4) . . ? C38 C39 H39 107.7 . . ? C40 C39 H39 107.7 . . ? C41 C39 H39 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C44 C42 C43 110.2(4) . . ? C44 C42 C34 110.6(4) . . ? C43 C42 C34 111.7(4) . . ? C44 C42 H42 108.1 . . ? C43 C42 H42 108.1 . . ? C34 C42 H42 108.1 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? 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 O2 Zn1 O1 C25 154.0(4) . . . . ? N2 Zn1 O1 C25 11.9(3) . . . . ? N1 Zn1 O1 C25 67.0(4) . . . . ? Cl1 Zn1 O1 C25 -91.3(3) . . . . ? O2 Zn1 O1 Zn2 18.86(11) . . . . ? N2 Zn1 O1 Zn2 -123.21(13) . . . . ? N1 Zn1 O1 Zn2 -68.2(3) . . . . ? Cl1 Zn1 O1 Zn2 133.57(9) . . . . ? O2 Zn2 O1 C25 -164.8(3) . . . . ? N3 Zn2 O1 C25 61.6(3) . . . . ? N4 Zn2 O1 C25 112.9(3) . . . . ? Cl2 Zn2 O1 C25 -48.8(3) . . . . ? O2 Zn2 O1 Zn1 -19.18(11) . . . . ? N3 Zn2 O1 Zn1 -152.77(14) . . . . ? N4 Zn2 O1 Zn1 -101.6(2) . . . . ? Cl2 Zn2 O1 Zn1 96.81(10) . . . . ? N3 Zn2 O2 Zn1 85.84(18) . . . . ? O1 Zn2 O2 Zn1 19.50(11) . . . . ? N4 Zn2 O2 Zn1 165.54(12) . . . . ? Cl2 Zn2 O2 Zn1 -77.45(13) . . . . ? O1 Zn1 O2 Zn2 -20.73(12) . . . . ? N2 Zn1 O2 Zn2 50.4(2) . . . . ? N1 Zn1 O2 Zn2 128.88(14) . . . . ? Cl1 Zn1 O2 Zn2 -122.31(9) . . . . ? O2 Zn1 N1 C13 -154.8(3) . . . . ? O1 Zn1 N1 C13 -72.3(4) . . . . ? N2 Zn1 N1 C13 -15.4(3) . . . . ? Cl1 Zn1 N1 C13 86.1(3) . . . . ? O2 Zn1 N1 C1 26.8(4) . . . . ? O1 Zn1 N1 C1 109.4(4) . . . . ? N2 Zn1 N1 C1 166.3(4) . . . . ? Cl1 Zn1 N1 C1 -92.3(3) . . . . ? O2 Zn1 N2 C15 106.3(3) . . . . ? O1 Zn1 N2 C15 175.6(3) . . . . ? N1 Zn1 N2 C15 20.6(3) . . . . ? Cl1 Zn1 N2 C15 -80.4(3) . . . . ? O2 Zn1 N2 C19 -94.2(4) . . . . ? O1 Zn1 N2 C19 -24.9(3) . . . . ? N1 Zn1 N2 C19 -179.9(4) . . . . ? Cl1 Zn1 N2 C19 79.1(4) . . . . ? O2 Zn2 N3 C26 -93.1(4) . . . . ? O1 Zn2 N3 C26 -28.3(3) . . . . ? N4 Zn2 N3 C26 178.3(4) . . . . ? Cl2 Zn2 N3 C26 71.0(3) . . . . ? O2 Zn2 N3 C30 80.4(3) . . . . ? O1 Zn2 N3 C30 145.2(3) . . . . ? N4 Zn2 N3 C30 -8.3(3) . . . . ? Cl2 Zn2 N3 C30 -115.5(3) . . . . ? O2 Zn2 N4 C31 -121.7(3) . . . . ? N3 Zn2 N4 C31 6.6(3) . . . . ? O1 Zn2 N4 C31 -45.3(4) . . . . ? Cl2 Zn2 N4 C31 115.6(3) . . . . ? O2 Zn2 N4 C33 59.6(3) . . . . ? N3 Zn2 N4 C33 -172.1(4) . . . . ? O1 Zn2 N4 C33 136.0(3) . . . . ? Cl2 Zn2 N4 C33 -63.1(3) . . . . ? C13 N1 C1 C2 -86.2(6) . . . . ? Zn1 N1 C1 C2 92.0(5) . . . . ? C13 N1 C1 C6 98.1(5) . . . . ? Zn1 N1 C1 C6 -83.7(5) . . . . ? C6 C1 C2 C3 -0.8(7) . . . . ? N1 C1 C2 C3 -176.4(4) . . . . ? C6 C1 C2 C10 177.7(5) . . . . ? N1 C1 C2 C10 2.1(8) . . . . ? C1 C2 C3 C4 -1.0(8) . . . . ? C10 C2 C3 C4 -179.5(5) . . . . ? C2 C3 C4 C5 2.3(8) . . . . ? C3 C4 C5 C6 -1.8(8) . . . . ? C4 C5 C6 C1 0.0(7) . . . . ? C4 C5 C6 C7 179.9(4) . . . . ? C2 C1 C6 C5 1.3(7) . . . . ? N1 C1 C6 C5 177.0(4) . . . . ? C2 C1 C6 C7 -178.6(4) . . . . ? N1 C1 C6 C7 -2.9(6) . . . . ? C5 C6 C7 C8 -32.0(6) . . . . ? C1 C6 C7 C8 147.9(4) . . . . ? C5 C6 C7 C9 91.7(5) . . . . ? C1 C6 C7 C9 -88.4(5) . . . . ? C1 C2 C10 C11 -115.5(6) . . . . ? C3 C2 C10 C11 63.0(7) . . . . ? C1 C2 C10 C12 120.6(6) . . . . ? C3 C2 C10 C12 -60.9(8) . . . . ? C1 N1 C13 C15 -173.9(4) . . . . ? Zn1 N1 C13 C15 7.8(6) . . . . ? C1 N1 C13 C14 6.4(8) . . . . ? Zn1 N1 C13 C14 -172.0(4) . . . . ? C19 N2 C15 C16 -2.6(8) . . . . ? Zn1 N2 C15 C16 158.2(5) . . . . ? C19 N2 C15 C13 175.6(4) . . . . ? Zn1 N2 C15 C13 -23.6(5) . . . . ? N1 C13 C15 N2 11.2(7) . . . . ? C14 C13 C15 N2 -169.1(5) . . . . ? N1 C13 C15 C16 -170.6(5) . . . . ? C14 C13 C15 C16 9.1(8) . . . . ? N2 C15 C16 C17 -1.5(9) . . . . ? C13 C15 C16 C17 -179.6(5) . . . . ? C15 C16 C17 C18 2.7(10) . . . . ? C16 C17 C18 C19 0.0(10) . . . . ? C15 N2 C19 C18 5.3(7) . . . . ? Zn1 N2 C19 C18 -152.4(4) . . . . ? C15 N2 C19 C20 -172.4(4) . . . . ? Zn1 N2 C19 C20 30.0(6) . . . . ? C17 C18 C19 N2 -4.0(8) . . . . ? C17 C18 C19 C20 173.7(5) . . . . ? N2 C19 C20 C21 163.8(4) . . . . ? C18 C19 C20 C21 -13.8(6) . . . . ? N2 C19 C20 C25 -14.4(6) . . . . ? C18 C19 C20 C25 168.0(4) . . . . ? C25 C20 C21 C22 -2.2(6) . . . . ? C19 C20 C21 C22 179.5(4) . . . . ? C20 C21 C22 C23 0.0(7) . . . . ? C21 C22 C23 C24 1.7(7) . . . . ? C22 C23 C24 C25 -1.0(7) . . . . ? C22 C23 C24 C26 179.6(4) . . . . ? Zn1 O1 C25 C24 175.8(3) . . . . ? Zn2 O1 C25 C24 -55.7(4) . . . . ? Zn1 O1 C25 C20 -2.8(6) . . . . ? Zn2 O1 C25 C20 125.6(4) . . . . ? C23 C24 C25 O1 -180.0(4) . . . . ? C26 C24 C25 O1 -0.6(6) . . . . ? C23 C24 C25 C20 -1.2(6) . . . . ? C26 C24 C25 C20 178.2(4) . . . . ? C21 C20 C25 O1 -178.6(4) . . . . ? C19 C20 C25 O1 -0.4(6) . . . . ? C21 C20 C25 C24 2.8(6) . . . . ? C19 C20 C25 C24 -179.0(4) . . . . ? C30 N3 C26 C27 -1.2(6) . . . . ? Zn2 N3 C26 C27 172.0(3) . . . . ? C30 N3 C26 C24 177.0(4) . . . . ? Zn2 N3 C26 C24 -9.9(6) . . . . ? C23 C24 C26 N3 -143.2(4) . . . . ? C25 C24 C26 N3 37.4(6) . . . . ? C23 C24 C26 C27 34.9(6) . . . . ? C25 C24 C26 C27 -144.5(4) . . . . ? N3 C26 C27 C28 -0.2(7) . . . . ? C24 C26 C27 C28 -178.4(4) . . . . ? C26 C27 C28 C29 2.0(7) . . . . ? C27 C28 C29 C30 -2.3(7) . . . . ? C26 N3 C30 C29 0.8(6) . . . . ? Zn2 N3 C30 C29 -173.0(3) . . . . ? C26 N3 C30 C31 -177.2(4) . . . . ? Zn2 N3 C30 C31 9.0(5) . . . . ? C28 C29 C30 N3 0.9(7) . . . . ? C28 C29 C30 C31 178.8(4) . . . . ? C33 N4 C31 C30 174.9(4) . . . . ? Zn2 N4 C31 C30 -3.9(5) . . . . ? C33 N4 C31 C32 -5.3(7) . . . . ? Zn2 N4 C31 C32 175.9(4) . . . . ? N3 C30 C31 N4 -3.3(6) . . . . ? C29 C30 C31 N4 178.7(4) . . . . ? N3 C30 C31 C32 176.9(4) . . . . ? C29 C30 C31 C32 -1.2(7) . . . . ? C31 N4 C33 C34 93.4(5) . . . . ? Zn2 N4 C33 C34 -88.0(4) . . . . ? C31 N4 C33 C38 -90.5(5) . . . . ? Zn2 N4 C33 C38 88.2(4) . . . . ? C38 C33 C34 C35 5.1(6) . . . . ? N4 C33 C34 C35 -179.0(4) . . . . ? C38 C33 C34 C42 -175.5(4) . . . . ? N4 C33 C34 C42 0.5(6) . . . . ? C33 C34 C35 C36 -3.9(7) . . . . ? C42 C34 C35 C36 176.6(4) . . . . ? C34 C35 C36 C37 1.6(8) . . . . ? C35 C36 C37 C38 -0.3(7) . . . . ? C34 C33 C38 C37 -3.8(6) . . . . ? N4 C33 C38 C37 -179.9(4) . . . . ? C34 C33 C38 C39 176.8(4) . . . . ? N4 C33 C38 C39 0.7(6) . . . . ? C36 C37 C38 C33 1.3(7) . . . . ? C36 C37 C38 C39 -179.3(4) . . . . ? C33 C38 C39 C40 -128.1(5) . . . . ? C37 C38 C39 C40 52.5(6) . . . . ? C33 C38 C39 C41 108.2(5) . . . . ? C37 C38 C39 C41 -71.2(5) . . . . ? C35 C34 C42 C44 72.4(6) . . . . ? C33 C34 C42 C44 -107.0(5) . . . . ? C35 C34 C42 C43 -50.8(6) . . . . ? C33 C34 C42 C43 129.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.884 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.090 # Attachment '06057a.cif' data_06057a _database_code_depnum_ccdc_archive 'CCDC 651130' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C38 H37 Cl3 N4 O Zn2)2(C2 H3 N)' _chemical_formula_sum 'C42 H43 Cl3 N6 O Zn2' _chemical_formula_weight 884.91 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.894(12) _cell_length_b 25.95(2) _cell_length_c 13.804(14) _cell_angle_alpha 90.00 _cell_angle_beta 102.102(18) _cell_angle_gamma 90.00 _cell_volume 4166(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 852 _cell_measurement_theta_min 2.202 _cell_measurement_theta_max 21.106 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 1.384 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.652 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ; absorption correction based on 10370 reflections(SADABS);Rint 0.0635 before correction and 0.0487 after ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32596 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_sigmaI/netI 0.1332 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16235 _reflns_number_gt 10655 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0166P)^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 constrained _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 0.523(12) _refine_ls_number_reflns 16235 _refine_ls_number_parameters 1003 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0920 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.0909 _refine_ls_wR_factor_gt 0.0815 _refine_ls_goodness_of_fit_ref 0.865 _refine_ls_restrained_S_all 0.865 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.97274(6) 0.77062(3) 0.06411(6) 0.0256(2) Uani 1 1 d . . . Zn2 Zn 0.83625(6) 0.77123(3) 0.25128(5) 0.02506(18) Uani 1 1 d . . . Cl1 Cl 1.00946(16) 0.80961(8) 0.22847(13) 0.0355(5) Uani 1 1 d . . . Cl2 Cl 1.10178(15) 0.70932(7) 0.05040(12) 0.0323(4) Uani 1 1 d . . . Cl3 Cl 0.67554(18) 0.81607(8) 0.19190(14) 0.0523(6) Uani 1 1 d . . . O1 O 0.8492(4) 0.73446(19) 0.1206(3) 0.0244(11) Uani 1 1 d . . . N1 N 1.0054(5) 0.8418(2) -0.0037(4) 0.0245(15) Uani 1 1 d . . . N2 N 0.8458(4) 0.7696(2) -0.0692(3) 0.0264(12) Uani 1 1 d . . . N3 N 0.8281(4) 0.6945(2) 0.3022(4) 0.0219(13) Uani 1 1 d . . . N4 N 0.8619(4) 0.7825(2) 0.4107(4) 0.0242(15) Uani 1 1 d . . . C1 C 1.0810(6) 0.8808(3) 0.0443(5) 0.0284(17) Uani 1 1 d . . . C2 C 1.1998(6) 0.8770(3) 0.0472(5) 0.0273(17) Uani 1 1 d . . . C3 C 1.2699(6) 0.9162(3) 0.0965(5) 0.0350(19) Uani 1 1 d . . . H3 H 1.3505 0.9136 0.1008 0.042 Uiso 1 1 calc R . . C4 C 1.2294(7) 0.9581(3) 0.1389(5) 0.0367(19) Uani 1 1 d . . . C5 C 1.1138(7) 0.9602(3) 0.1360(5) 0.040(2) Uani 1 1 d . . . H5 H 1.0847 0.9885 0.1670 0.048 Uiso 1 1 calc R . . C6 C 1.0366(7) 0.9227(3) 0.0894(5) 0.0353(19) Uani 1 1 d . . . C7 C 0.9088(6) 0.9270(3) 0.0878(6) 0.053(2) Uani 1 1 d . . . H7A H 0.8671 0.9346 0.0203 0.079 Uiso 1 1 calc R . . H7B H 0.8958 0.9548 0.1323 0.079 Uiso 1 1 calc R . . H7C H 0.8810 0.8944 0.1098 0.079 Uiso 1 1 calc R . . C8 C 1.2486(6) 0.8332(3) -0.0024(5) 0.0340(19) Uani 1 1 d . . . H8A H 1.2191 0.8004 0.0175 0.051 Uiso 1 1 calc R . . H8B H 1.3326 0.8336 0.0175 0.051 Uiso 1 1 calc R . . H8C H 1.2257 0.8370 -0.0745 0.051 Uiso 1 1 calc R . . C9 C 0.9462(6) 0.8470(3) -0.0923(5) 0.0278(18) Uani 1 1 d . . . C10 C 0.9583(6) 0.8941(3) -0.1557(5) 0.034(2) Uani 1 1 d . . . H10A H 1.0217 0.9157 -0.1210 0.052 Uiso 1 1 calc R . . H10B H 0.8867 0.9140 -0.1675 0.052 Uiso 1 1 calc R . . H10C H 0.9743 0.8828 -0.2192 0.052 Uiso 1 1 calc R . . C11 C 0.8609(5) 0.8076(3) -0.1331(5) 0.0273(16) Uani 1 1 d . . . C12 C 0.7949(6) 0.8114(3) -0.2278(5) 0.0325(18) Uani 1 1 d . . . H12 H 0.8081 0.8378 -0.2719 0.039 Uiso 1 1 calc R . . C13 C 0.7078(5) 0.7748(3) -0.2563(5) 0.0367(18) Uani 1 1 d . . . H13 H 0.6610 0.7758 -0.3211 0.044 Uiso 1 1 calc R . . C14 C 0.6896(6) 0.7372(3) -0.1903(5) 0.0330(18) Uani 1 1 d . . . H14 H 0.6280 0.7135 -0.2084 0.040 Uiso 1 1 calc R . . C15 C 0.7628(5) 0.7343(3) -0.0965(5) 0.0251(15) Uani 1 1 d . . . C16 C 0.7464(6) 0.6921(3) -0.0253(5) 0.0270(19) Uani 1 1 d . . . C17 C 0.6789(6) 0.6495(3) -0.0654(5) 0.038(2) Uani 1 1 d . . . H17 H 0.6524 0.6471 -0.1351 0.046 Uiso 1 1 calc R . . C18 C 0.6504(6) 0.6110(3) -0.0050(5) 0.040(2) Uani 1 1 d . . . H18 H 0.6023 0.5832 -0.0331 0.047 Uiso 1 1 calc R . . C19 C 0.6926(6) 0.6132(3) 0.0972(5) 0.0335(18) Uani 1 1 d . . . H19 H 0.6736 0.5868 0.1387 0.040 Uiso 1 1 calc R . . C20 C 0.7633(6) 0.6546(3) 0.1390(5) 0.0239(16) Uani 1 1 d . . . C21 C 0.7877(5) 0.6957(3) 0.0786(5) 0.0259(16) Uani 1 1 d . . . C22 C 0.8121(6) 0.6515(3) 0.2465(5) 0.0238(17) Uani 1 1 d . . . C23 C 0.8371(6) 0.6032(3) 0.2920(5) 0.0338(19) Uani 1 1 d . . . H23 H 0.8269 0.5729 0.2525 0.041 Uiso 1 1 calc R . . C24 C 0.8758(6) 0.5992(3) 0.3917(6) 0.039(2) Uani 1 1 d . . . H24 H 0.8944 0.5665 0.4216 0.047 Uiso 1 1 calc R . . C25 C 0.8878(6) 0.6437(3) 0.4490(5) 0.0317(18) Uani 1 1 d . . . H25 H 0.9130 0.6418 0.5189 0.038 Uiso 1 1 calc R . . C26 C 0.8620(6) 0.6909(3) 0.4020(5) 0.0273(17) Uani 1 1 d . . . C27 C 0.8687(5) 0.7399(3) 0.4587(4) 0.0230(17) Uani 1 1 d . . . C28 C 0.8803(6) 0.7356(3) 0.5703(4) 0.0344(18) Uani 1 1 d . . . H28A H 0.9533 0.7188 0.5995 0.052 Uiso 1 1 calc R . . H28B H 0.8165 0.7151 0.5845 0.052 Uiso 1 1 calc R . . H28C H 0.8787 0.7701 0.5987 0.052 Uiso 1 1 calc R . . C29 C 0.8652(6) 0.8306(3) 0.4606(5) 0.0216(16) Uani 1 1 d . . . C30 C 0.9697(6) 0.8555(3) 0.4972(5) 0.0288(17) Uani 1 1 d . . . C31 C 0.9673(7) 0.9027(3) 0.5449(5) 0.041(2) Uani 1 1 d . . . H31 H 1.0382 0.9197 0.5703 0.049 Uiso 1 1 calc R . . C32 C 0.8671(8) 0.9259(3) 0.5570(5) 0.043(2) Uani 1 1 d . . . C33 C 0.7667(7) 0.8999(3) 0.5235(5) 0.044(2) Uani 1 1 d . . . H33 H 0.6968 0.9149 0.5329 0.052 Uiso 1 1 calc R . . C34 C 0.7627(6) 0.8524(3) 0.4761(5) 0.0308(18) Uani 1 1 d . . . C35 C 0.6492(6) 0.8248(3) 0.4427(6) 0.045(2) Uani 1 1 d . . . H35A H 0.6402 0.7988 0.4921 0.068 Uiso 1 1 calc R . . H35B H 0.6476 0.8079 0.3789 0.068 Uiso 1 1 calc R . . H35C H 0.5861 0.8498 0.4354 0.068 Uiso 1 1 calc R . . C36 C 1.0830(5) 0.8315(3) 0.4892(5) 0.039(2) Uani 1 1 d . . . H36A H 1.0831 0.7950 0.5073 0.058 Uiso 1 1 calc R . . H36B H 1.1458 0.8493 0.5341 0.058 Uiso 1 1 calc R . . H36C H 1.0937 0.8347 0.4209 0.058 Uiso 1 1 calc R . . C37 C 1.3089(8) 1.0000(4) 0.1881(6) 0.059(3) Uani 1 1 d . . . H37A H 1.3368 0.9915 0.2582 0.089 Uiso 1 1 calc R . . H37B H 1.2673 1.0329 0.1826 0.089 Uiso 1 1 calc R . . H37C H 1.3743 1.0030 0.1555 0.089 Uiso 1 1 calc R . . C38 C 0.8740(9) 0.9776(3) 0.6098(6) 0.068(3) Uani 1 1 d . . . H38A H 0.9468 0.9798 0.6586 0.102 Uiso 1 1 calc R . . H38B H 0.8097 0.9808 0.6437 0.102 Uiso 1 1 calc R . . H38C H 0.8701 1.0054 0.5613 0.102 Uiso 1 1 calc R . . Zn1A Zn 0.76846(6) 0.22923(3) 0.26677(5) 0.02434(18) Uani 1 1 d . . . Zn2A Zn 0.63027(6) 0.22965(3) 0.45269(5) 0.02501(18) Uani 1 1 d . . . Cl1A Cl 0.80715(16) 0.19345(7) 0.43302(12) 0.0354(5) Uani 1 1 d . . . Cl2A Cl 0.89623(15) 0.29044(7) 0.25157(12) 0.0335(4) Uani 1 1 d . . . Cl3A Cl 0.47491(17) 0.18047(8) 0.39800(13) 0.0462(5) Uani 1 1 d . . . O1A O 0.6399(3) 0.26436(17) 0.3208(3) 0.0217(10) Uani 1 1 d . . . N1A N 0.8034(5) 0.1583(2) 0.2031(4) 0.0283(15) Uani 1 1 d . . . N2A N 0.6441(4) 0.2277(2) 0.1322(4) 0.0266(12) Uani 1 1 d . . . N3A N 0.6200(4) 0.3068(2) 0.5000(4) 0.0230(13) Uani 1 1 d . . . N4A N 0.6577(4) 0.2209(2) 0.6122(4) 0.0185(13) Uani 1 1 d . . . C1A C 0.8807(6) 0.1184(3) 0.2538(5) 0.0306(18) Uani 1 1 d . . . C2A C 0.9957(7) 0.1207(3) 0.2541(5) 0.0320(19) Uani 1 1 d . . . C3A C 1.0672(7) 0.0813(3) 0.3014(5) 0.037(2) Uani 1 1 d . . . H3A H 1.1472 0.0822 0.3020 0.045 Uiso 1 1 calc R . . C4A C 1.0222(8) 0.0412(3) 0.3473(6) 0.047(2) Uani 1 1 d . . . C5A C 0.9055(7) 0.0411(3) 0.3478(5) 0.046(2) Uani 1 1 d . . . H5A H 0.8752 0.0142 0.3814 0.055 Uiso 1 1 calc R . . C6A C 0.8330(7) 0.0786(3) 0.3011(5) 0.040(2) Uani 1 1 d . . . C7A C 0.7062(7) 0.0773(3) 0.3004(7) 0.065(3) Uani 1 1 d . . . H7A1 H 0.6895 0.0481 0.3403 0.098 Uiso 1 1 calc R . . H7A2 H 0.6628 0.0734 0.2322 0.098 Uiso 1 1 calc R . . H7A3 H 0.6837 0.1094 0.3284 0.098 Uiso 1 1 calc R . . C8A C 1.0457(6) 0.1646(3) 0.2028(5) 0.0325(19) Uani 1 1 d . . . H8A1 H 1.0176 0.1619 0.1309 0.049 Uiso 1 1 calc R . . H8A2 H 1.1298 0.1624 0.2184 0.049 Uiso 1 1 calc R . . H8A3 H 1.0216 0.1977 0.2261 0.049 Uiso 1 1 calc R . . C9A C 0.7468(6) 0.1499(3) 0.1149(5) 0.0284(18) Uani 1 1 d . . . C10A C 0.7561(6) 0.1025(3) 0.0530(5) 0.038(2) Uani 1 1 d . . . H10D H 0.8139 0.0791 0.0903 0.057 Uiso 1 1 calc R . . H10E H 0.7789 0.1128 -0.0085 0.057 Uiso 1 1 calc R . . H10F H 0.6815 0.0850 0.0370 0.057 Uiso 1 1 calc R . . C11A C 0.6603(6) 0.1886(3) 0.0713(5) 0.0252(16) Uani 1 1 d . . . C12A C 0.5933(6) 0.1845(3) -0.0244(5) 0.0308(18) Uani 1 1 d . . . H12A H 0.6069 0.1579 -0.0677 0.037 Uiso 1 1 calc R . . C13A C 0.5068(6) 0.2201(3) -0.0548(5) 0.0351(19) Uani 1 1 d . . . H13A H 0.4602 0.2183 -0.1196 0.042 Uiso 1 1 calc R . . C14A C 0.4889(6) 0.2577(3) 0.0086(5) 0.0263(18) Uani 1 1 d . . . H14A H 0.4278 0.2814 -0.0116 0.032 Uiso 1 1 calc R . . C15A C 0.5595(5) 0.2621(3) 0.1041(5) 0.0255(17) Uani 1 1 d . . . C16A C 0.5424(6) 0.3052(3) 0.1700(5) 0.0191(17) Uani 1 1 d . . . C17A C 0.4779(6) 0.3479(3) 0.1295(5) 0.0289(18) Uani 1 1 d . . . H17A H 0.4529 0.3500 0.0596 0.035 Uiso 1 1 calc R . . C18A C 0.4489(6) 0.3874(3) 0.1869(5) 0.0341(18) Uani 1 1 d . . . H18A H 0.4024 0.4152 0.1568 0.041 Uiso 1 1 calc R . . C19A C 0.4872(5) 0.3860(3) 0.2864(5) 0.0330(18) Uani 1 1 d . . . H19A H 0.4673 0.4133 0.3257 0.040 Uiso 1 1 calc R . . C20A C 0.5549(6) 0.3457(3) 0.3325(5) 0.0248(16) Uani 1 1 d . . . C21A C 0.5810(5) 0.3035(3) 0.2757(5) 0.0217(16) Uani 1 1 d . . . C22A C 0.6008(5) 0.3493(3) 0.4413(5) 0.0201(15) Uani 1 1 d . . . C23A C 0.6250(5) 0.3978(3) 0.4849(5) 0.0284(17) Uani 1 1 d . . . H23A H 0.6158 0.4277 0.4442 0.034 Uiso 1 1 calc R . . C24A C 0.6619(6) 0.4030(3) 0.5858(5) 0.0331(19) Uani 1 1 d . . . H24A H 0.6772 0.4362 0.6144 0.040 Uiso 1 1 calc R . . C25A C 0.6764(6) 0.3602(3) 0.6445(5) 0.0278(17) Uani 1 1 d . . . H25A H 0.7011 0.3629 0.7144 0.033 Uiso 1 1 calc R . . C26A C 0.6539(5) 0.3122(3) 0.5988(5) 0.0238(16) Uani 1 1 d . . . C27A C 0.6617(5) 0.2637(3) 0.6581(5) 0.0230(16) Uani 1 1 d . . . C28A C 0.6754(5) 0.2689(3) 0.7688(4) 0.0350(18) Uani 1 1 d . . . H28D H 0.6800 0.2346 0.7989 0.053 Uiso 1 1 calc R . . H28E H 0.6092 0.2874 0.7835 0.053 Uiso 1 1 calc R . . H28F H 0.7460 0.2881 0.7958 0.053 Uiso 1 1 calc R . . C29A C 0.6592(6) 0.1734(3) 0.6651(5) 0.0215(17) Uani 1 1 d . . . C30A C 0.7630(6) 0.1476(3) 0.6981(4) 0.0236(17) Uani 1 1 d . . . C31A C 0.7619(6) 0.1001(3) 0.7450(5) 0.0368(19) Uani 1 1 d . . . H31A H 0.8321 0.0820 0.7662 0.044 Uiso 1 1 calc R . . C32A C 0.6597(7) 0.0785(3) 0.7618(5) 0.042(2) Uani 1 1 d . . . C33A C 0.5596(6) 0.1062(3) 0.7312(5) 0.040(2) Uani 1 1 d . . . H33A H 0.4901 0.0926 0.7442 0.049 Uiso 1 1 calc R . . C34A C 0.5555(6) 0.1534(3) 0.6821(5) 0.0294(17) Uani 1 1 d . . . C35A C 0.4444(5) 0.1825(3) 0.6530(5) 0.0354(19) Uani 1 1 d . . . H35D H 0.4489 0.2143 0.6918 0.053 Uiso 1 1 calc R . . H35E H 0.3811 0.1612 0.6659 0.053 Uiso 1 1 calc R . . H35F H 0.4306 0.1910 0.5823 0.053 Uiso 1 1 calc R . . C36A C 0.8757(5) 0.1703(3) 0.6882(5) 0.0361(19) Uani 1 1 d . . . H36D H 0.9059 0.1919 0.7461 0.054 Uiso 1 1 calc R . . H36E H 0.8647 0.1914 0.6280 0.054 Uiso 1 1 calc R . . H36F H 0.9304 0.1426 0.6841 0.054 Uiso 1 1 calc R . . C37A C 1.0982(8) -0.0025(3) 0.3968(6) 0.063(3) Uani 1 1 d . . . H37D H 1.1752 0.0109 0.4250 0.095 Uiso 1 1 calc R . . H37E H 1.1036 -0.0291 0.3476 0.095 Uiso 1 1 calc R . . H37F H 1.0649 -0.0174 0.4497 0.095 Uiso 1 1 calc R . . C38A C 0.6581(9) 0.0258(3) 0.8067(7) 0.075(3) Uani 1 1 d . . . H38D H 0.5950 0.0237 0.8422 0.112 Uiso 1 1 calc R . . H38E H 0.7313 0.0196 0.8530 0.112 Uiso 1 1 calc R . . H38F H 0.6469 -0.0002 0.7541 0.112 Uiso 1 1 calc R . . N5 N 0.3011(9) 0.9937(4) 0.6765(7) 0.109(4) Uani 1 1 d . . . C39 C 0.2846(10) 0.9653(4) 0.7322(8) 0.078(4) Uani 1 1 d . . . C40 C 0.2594(9) 0.9278(4) 0.8036(8) 0.118(5) Uani 1 1 d . . . H40A H 0.1907 0.9386 0.8269 0.177 Uiso 1 1 calc R . . H40B H 0.3248 0.9257 0.8601 0.177 Uiso 1 1 calc R . . H40C H 0.2459 0.8940 0.7719 0.177 Uiso 1 1 calc R . . N6 N 0.583(3) 0.9858(18) 0.065(3) 0.115(13) Uani 0.50 1 d P A 1 N6A N 0.528(4) 0.9862(18) 0.030(4) 0.22(3) Uani 0.50 1 d P A 2 C41 C 0.6058(17) 0.9667(9) 0.1293(16) 0.136(10) Uani 1 1 d . . . C42 C 0.6444(15) 0.9476(6) 0.2248(14) 0.193(10) Uani 1 1 d . A . H42A H 0.6328 0.9736 0.2732 0.289 Uiso 1 1 calc R . . H42B H 0.7264 0.9393 0.2348 0.289 Uiso 1 1 calc R . . H42C H 0.6012 0.9164 0.2335 0.289 Uiso 1 1 calc R . . N7 N 0.0620(7) 0.0149(3) 0.8549(6) 0.068(2) Uani 1 1 d . . . C43 C 0.0531(7) 0.0431(3) 0.9144(7) 0.047(2) Uani 1 1 d . . . C44 C 0.0437(7) 0.0802(3) 0.9901(6) 0.053(2) Uani 1 1 d . . . H44A H 0.0025 0.1108 0.9593 0.079 Uiso 1 1 calc R . . H44B H 0.1208 0.0902 1.0257 0.079 Uiso 1 1 calc R . . H44C H 0.0013 0.0649 1.0367 0.079 Uiso 1 1 calc R . . N8 N 0.4505(12) 0.4964(6) 0.5432(17) 0.249(11) Uani 1 1 d . . . C45 C 0.5004(14) 0.5254(7) 0.5273(16) 0.160(10) Uani 1 1 d . . . C46 C 0.5878(13) 0.5604(5) 0.5074(8) 0.143(6) Uani 1 1 d . . . H46A H 0.6476 0.5647 0.5675 0.214 Uiso 1 1 calc R . . H46B H 0.5528 0.5939 0.4868 0.214 Uiso 1 1 calc R . . H46C H 0.6220 0.5462 0.4544 0.214 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0285(5) 0.0308(5) 0.0185(4) 0.0006(4) 0.0070(3) -0.0017(5) Zn2 0.0313(4) 0.0274(4) 0.0175(4) -0.0023(4) 0.0073(3) -0.0022(4) Cl1 0.0462(12) 0.0434(12) 0.0212(10) -0.0090(9) 0.0167(9) -0.0197(10) Cl2 0.0349(11) 0.0354(11) 0.0261(10) -0.0029(8) 0.0056(8) 0.0046(8) Cl3 0.0568(14) 0.0570(14) 0.0336(12) -0.0097(10) -0.0121(10) 0.0205(11) O1 0.039(3) 0.022(3) 0.014(2) -0.015(2) 0.008(2) -0.007(2) N1 0.029(4) 0.022(3) 0.026(4) 0.003(3) 0.014(3) 0.009(3) N2 0.029(3) 0.028(3) 0.022(3) 0.004(3) 0.006(2) 0.008(3) N3 0.020(3) 0.028(3) 0.022(3) 0.000(3) 0.013(3) 0.004(3) N4 0.013(3) 0.043(4) 0.020(3) -0.004(3) 0.013(2) -0.007(3) C1 0.040(5) 0.023(4) 0.024(4) -0.002(3) 0.010(3) 0.002(3) C2 0.038(5) 0.029(4) 0.016(4) -0.004(3) 0.008(3) -0.002(3) C3 0.027(4) 0.052(5) 0.029(4) 0.004(4) 0.013(3) -0.011(4) C4 0.058(6) 0.026(4) 0.027(4) -0.001(4) 0.010(4) -0.012(4) C5 0.075(6) 0.013(4) 0.036(5) -0.007(3) 0.020(4) 0.006(4) C6 0.049(5) 0.025(4) 0.038(5) 0.000(4) 0.023(4) -0.003(4) C7 0.055(6) 0.049(6) 0.055(6) -0.019(4) 0.013(4) 0.003(5) C8 0.040(5) 0.035(5) 0.027(4) -0.003(3) 0.005(4) 0.013(4) C9 0.027(4) 0.050(5) 0.009(4) 0.002(4) 0.011(3) 0.009(4) C10 0.051(5) 0.029(5) 0.027(5) 0.006(4) 0.016(4) 0.012(4) C11 0.024(4) 0.036(4) 0.022(4) -0.006(3) 0.005(3) 0.007(3) C12 0.034(4) 0.038(5) 0.029(4) 0.010(4) 0.014(3) 0.011(4) C13 0.029(4) 0.063(5) 0.018(4) -0.006(4) 0.005(3) 0.012(4) C14 0.027(4) 0.048(5) 0.026(4) -0.005(4) 0.011(3) 0.001(4) C15 0.023(4) 0.028(4) 0.026(4) -0.012(4) 0.008(3) 0.002(3) C16 0.032(5) 0.029(5) 0.021(4) -0.003(4) 0.008(3) 0.003(4) C17 0.033(5) 0.055(5) 0.027(4) -0.010(4) 0.006(4) -0.001(4) C18 0.037(5) 0.035(5) 0.045(5) -0.015(4) 0.003(4) -0.014(4) C19 0.035(5) 0.025(4) 0.046(5) -0.008(4) 0.020(4) -0.009(3) C20 0.025(4) 0.022(4) 0.026(4) 0.001(3) 0.010(3) 0.002(3) C21 0.019(4) 0.037(5) 0.024(4) -0.002(3) 0.009(3) 0.004(3) C22 0.018(4) 0.027(4) 0.031(5) -0.002(4) 0.017(3) -0.005(3) C23 0.023(4) 0.042(5) 0.037(5) 0.002(4) 0.011(4) -0.008(4) C24 0.044(5) 0.032(5) 0.045(5) 0.012(4) 0.017(4) 0.001(4) C25 0.029(4) 0.043(5) 0.021(4) 0.008(4) 0.001(3) -0.002(4) C26 0.019(4) 0.045(5) 0.018(4) 0.004(3) 0.005(3) -0.006(3) C27 0.011(3) 0.045(5) 0.013(3) -0.002(3) 0.004(3) -0.005(3) C28 0.043(4) 0.040(5) 0.020(4) 0.003(4) 0.006(3) -0.007(4) C29 0.022(4) 0.026(4) 0.017(4) -0.004(3) 0.007(3) -0.002(3) C30 0.026(4) 0.031(4) 0.029(4) 0.002(4) 0.006(3) -0.007(3) C31 0.057(6) 0.045(5) 0.017(4) 0.003(4) 0.003(4) -0.027(4) C32 0.060(6) 0.042(5) 0.027(5) -0.008(4) 0.012(4) -0.015(5) C33 0.064(6) 0.044(5) 0.027(4) -0.001(4) 0.021(4) 0.009(4) C34 0.030(4) 0.041(5) 0.024(4) -0.007(4) 0.012(3) 0.005(4) C35 0.028(5) 0.064(6) 0.049(5) -0.012(4) 0.020(4) 0.000(4) C36 0.027(4) 0.062(6) 0.025(4) 0.001(4) 0.002(3) -0.014(4) C37 0.085(7) 0.054(6) 0.040(5) -0.012(5) 0.015(5) -0.020(6) C38 0.126(9) 0.032(6) 0.052(6) -0.014(5) 0.030(6) 0.009(6) Zn1A 0.0276(4) 0.0267(4) 0.0203(4) 0.0009(4) 0.0086(3) 0.0032(4) Zn2A 0.0302(5) 0.0270(4) 0.0192(4) 0.0014(4) 0.0084(3) 0.0008(4) Cl1A 0.0437(11) 0.0430(12) 0.0227(10) 0.0089(8) 0.0140(8) 0.0177(9) Cl2A 0.0356(11) 0.0369(11) 0.0273(10) 0.0035(8) 0.0051(8) -0.0067(8) Cl3A 0.0500(13) 0.0529(13) 0.0303(11) 0.0053(9) -0.0038(9) -0.0189(10) O1A 0.026(2) 0.021(3) 0.017(2) 0.008(2) 0.0010(19) 0.003(2) N1A 0.028(4) 0.031(4) 0.027(4) 0.003(3) 0.007(3) -0.001(3) N2A 0.021(3) 0.036(3) 0.022(3) 0.007(3) 0.004(2) 0.003(3) N3A 0.014(3) 0.033(4) 0.024(3) 0.004(3) 0.006(2) -0.001(3) N4A 0.024(3) 0.016(4) 0.015(3) 0.005(3) 0.005(2) 0.004(3) C1A 0.042(5) 0.034(5) 0.017(4) -0.006(3) 0.009(3) -0.001(4) C2A 0.053(5) 0.032(5) 0.012(4) -0.006(3) 0.010(3) 0.006(4) C3A 0.054(5) 0.034(5) 0.023(4) -0.001(4) 0.004(4) 0.016(4) C4A 0.080(7) 0.036(5) 0.029(5) 0.006(4) 0.022(5) 0.021(5) C5A 0.072(6) 0.030(5) 0.043(5) 0.008(4) 0.028(5) 0.009(4) C6A 0.058(6) 0.032(5) 0.035(5) 0.006(4) 0.021(4) 0.003(4) C7A 0.064(7) 0.047(6) 0.095(8) 0.011(5) 0.040(6) -0.008(5) C8A 0.026(4) 0.045(5) 0.025(4) -0.006(4) 0.002(3) 0.015(4) C9A 0.025(4) 0.030(4) 0.036(5) 0.013(4) 0.020(3) -0.001(3) C10A 0.048(5) 0.033(5) 0.034(5) -0.007(4) 0.013(4) -0.001(4) C11A 0.036(4) 0.027(4) 0.015(4) -0.005(3) 0.012(3) -0.010(3) C12A 0.029(4) 0.047(5) 0.018(4) -0.006(3) 0.009(3) -0.012(4) C13A 0.031(4) 0.056(6) 0.015(4) -0.004(4) -0.001(3) -0.009(4) C14A 0.026(4) 0.030(5) 0.022(4) 0.011(3) 0.002(3) 0.001(3) C15A 0.022(4) 0.031(5) 0.023(4) 0.004(3) 0.003(3) -0.010(3) C16A 0.021(4) 0.021(4) 0.017(4) 0.006(3) 0.008(3) 0.004(3) C17A 0.033(5) 0.033(5) 0.018(4) 0.004(3) -0.001(3) -0.008(4) C18A 0.034(4) 0.033(4) 0.033(4) 0.015(4) 0.002(3) 0.018(4) C19A 0.031(4) 0.037(5) 0.032(4) -0.003(4) 0.011(3) 0.002(4) C20A 0.018(4) 0.032(4) 0.027(4) 0.011(3) 0.012(3) 0.001(3) C21A 0.014(3) 0.030(4) 0.026(4) 0.004(3) 0.016(3) -0.002(3) C22A 0.016(4) 0.025(4) 0.022(4) 0.003(3) 0.010(3) 0.000(3) C23A 0.035(4) 0.023(4) 0.031(4) 0.004(3) 0.017(3) 0.003(3) C24A 0.037(4) 0.023(4) 0.040(5) -0.016(4) 0.009(4) -0.003(3) C25A 0.028(4) 0.035(4) 0.023(4) -0.005(3) 0.012(3) -0.005(3) C26A 0.017(4) 0.030(4) 0.026(4) -0.005(3) 0.009(3) 0.001(3) C27A 0.017(3) 0.022(4) 0.032(4) 0.001(4) 0.010(3) 0.004(3) C28A 0.038(4) 0.044(5) 0.024(4) 0.005(4) 0.010(3) 0.008(4) C29A 0.022(4) 0.023(4) 0.018(4) 0.006(3) 0.002(3) 0.005(3) C30A 0.024(4) 0.034(4) 0.011(4) 0.001(3) 0.000(3) 0.002(3) C31A 0.049(5) 0.032(5) 0.025(4) 0.005(4) -0.001(4) 0.010(4) C32A 0.065(6) 0.035(5) 0.027(4) 0.001(4) 0.009(4) -0.001(4) C33A 0.032(5) 0.049(5) 0.045(5) 0.007(4) 0.018(4) -0.012(4) C34A 0.040(5) 0.033(4) 0.017(4) 0.000(3) 0.009(3) -0.004(4) C35A 0.029(4) 0.048(5) 0.032(4) 0.005(4) 0.012(3) -0.005(4) C36A 0.025(4) 0.059(5) 0.025(4) 0.004(4) 0.005(3) 0.015(4) C37A 0.090(7) 0.036(6) 0.061(6) 0.017(5) 0.010(5) 0.026(5) C38A 0.121(9) 0.047(6) 0.056(6) 0.007(5) 0.017(6) 0.007(6) N5 0.168(10) 0.083(7) 0.107(8) 0.047(6) 0.097(7) 0.065(7) C39 0.098(8) 0.071(8) 0.083(8) 0.015(6) 0.062(7) 0.040(7) C40 0.098(9) 0.128(10) 0.156(12) 0.081(9) 0.091(8) 0.062(8) N6 0.09(2) 0.17(3) 0.10(3) 0.01(2) 0.05(2) -0.013(19) N6A 0.31(7) 0.12(3) 0.31(7) -0.16(4) 0.20(5) -0.09(4) C41 0.097(17) 0.15(2) 0.18(3) -0.06(2) 0.07(2) -0.046(16) C42 0.155(16) 0.102(14) 0.33(3) -0.105(19) 0.06(2) 0.000(12) N7 0.106(6) 0.034(5) 0.068(6) 0.002(4) 0.027(5) -0.016(4) C43 0.061(6) 0.025(5) 0.060(6) 0.004(4) 0.021(5) -0.004(4) C44 0.045(5) 0.054(6) 0.065(6) 0.010(5) 0.025(4) 0.009(4) N8 0.096(11) 0.143(14) 0.52(3) -0.178(17) 0.086(14) -0.019(9) C45 0.081(12) 0.136(18) 0.23(2) -0.134(16) -0.031(12) -0.016(9) C46 0.229(18) 0.113(12) 0.064(8) -0.025(8) -0.020(10) 0.066(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.031(4) . ? Zn1 N2 2.121(5) . ? Zn1 N1 2.143(6) . ? Zn1 Cl2 2.246(2) . ? Zn1 Cl1 2.439(3) . ? Zn2 O1 2.075(4) . ? Zn2 N3 2.120(6) . ? Zn2 N4 2.177(6) . ? Zn2 Cl3 2.241(3) . ? Zn2 Cl1 2.368(3) . ? O1 C21 1.307(7) . ? N1 C9 1.285(8) . ? N1 C1 1.421(9) . ? N2 C15 1.342(8) . ? N2 C11 1.360(8) . ? N3 C22 1.348(8) . ? N3 C26 1.355(8) . ? N4 C27 1.283(8) . ? N4 C29 1.424(8) . ? C1 C2 1.408(9) . ? C1 C6 1.411(9) . ? C2 C3 1.398(9) . ? C2 C8 1.505(9) . ? C3 C4 1.371(9) . ? C3 H3 0.9500 . ? C4 C5 1.368(9) . ? C4 C37 1.507(10) . ? C5 C6 1.399(9) . ? C5 H5 0.9500 . ? C6 C7 1.519(10) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C11 1.468(9) . ? C9 C10 1.526(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.380(8) . ? C12 C13 1.401(9) . ? C12 H12 0.9500 . ? C13 C14 1.381(10) . ? C13 H13 0.9500 . ? C14 C15 1.402(8) . ? C14 H14 0.9500 . ? C15 C16 1.511(10) . ? C16 C17 1.408(10) . ? C16 C21 1.418(9) . ? C17 C18 1.388(9) . ? C17 H17 0.9500 . ? C18 C19 1.396(9) . ? C18 H18 0.9500 . ? C19 C20 1.409(9) . ? C19 H19 0.9500 . ? C20 C21 1.421(9) . ? C20 C22 1.478(9) . ? C22 C23 1.404(10) . ? C23 C24 1.361(9) . ? C23 H23 0.9500 . ? C24 C25 1.389(10) . ? C24 H24 0.9500 . ? C25 C26 1.391(9) . ? C25 H25 0.9500 . ? C26 C27 1.486(9) . ? C27 C28 1.521(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.397(9) . ? C29 C34 1.400(9) . ? C30 C31 1.395(10) . ? C30 C36 1.508(9) . ? C31 C32 1.377(10) . ? C31 H31 0.9500 . ? C32 C33 1.364(10) . ? C32 C38 1.520(10) . ? C33 C34 1.394(10) . ? C33 H33 0.9500 . ? C34 C35 1.512(9) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? Zn1A O1A 2.051(4) . ? Zn1A N2A 2.118(5) . ? Zn1A N1A 2.119(6) . ? Zn1A Cl2A 2.238(2) . ? Zn1A Cl1A 2.429(3) . ? Zn2A O1A 2.056(4) . ? Zn2A N3A 2.118(6) . ? Zn2A N4A 2.169(5) . ? Zn2A Cl3A 2.242(2) . ? Zn2A Cl1A 2.371(3) . ? O1A C21A 1.314(7) . ? N1A C9A 1.279(8) . ? N1A C1A 1.461(9) . ? N2A C15A 1.341(8) . ? N2A C11A 1.356(8) . ? N3A C26A 1.345(8) . ? N3A C22A 1.359(8) . ? N4A C27A 1.273(8) . ? N4A C29A 1.431(8) . ? C1A C2A 1.368(9) . ? C1A C6A 1.405(9) . ? C2A C3A 1.400(9) . ? C2A C8A 1.527(10) . ? C3A C4A 1.383(10) . ? C3A H3A 0.9500 . ? C4A C5A 1.389(11) . ? C4A C37A 1.521(10) . ? C5A C6A 1.368(10) . ? C5A H5A 0.9500 . ? C6A C7A 1.507(10) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A C11A 1.472(9) . ? C9A C10A 1.516(9) . ? C10A H10D 0.9800 . ? C10A H10E 0.9800 . ? C10A H10F 0.9800 . ? C11A C12A 1.398(8) . ? C12A C13A 1.380(9) . ? C12A H12A 0.9500 . ? C13A C14A 1.356(9) . ? C13A H13A 0.9500 . ? C14A C15A 1.411(8) . ? C14A H14A 0.9500 . ? C15A C16A 1.483(9) . ? C16A C17A 1.397(9) . ? C16A C21A 1.435(8) . ? C17A C18A 1.381(9) . ? C17A H17A 0.9500 . ? C18A C19A 1.354(9) . ? C18A H18A 0.9500 . ? C19A C20A 1.390(9) . ? C19A H19A 0.9500 . ? C20A C21A 1.419(9) . ? C20A C22A 1.489(8) . ? C22A C23A 1.400(9) . ? C23A C24A 1.376(9) . ? C23A H23A 0.9500 . ? C24A C25A 1.366(9) . ? C24A H24A 0.9500 . ? C25A C26A 1.396(9) . ? C25A H25A 0.9500 . ? C26A C27A 1.494(9) . ? C27A C28A 1.508(8) . ? C28A H28D 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C29A C30A 1.394(9) . ? C29A C34A 1.403(9) . ? C30A C31A 1.393(9) . ? C30A C36A 1.498(9) . ? C31A C32A 1.402(10) . ? C31A H31A 0.9500 . ? C32A C33A 1.379(9) . ? C32A C38A 1.503(11) . ? C33A C34A 1.396(9) . ? C33A H33A 0.9500 . ? C34A C35A 1.501(9) . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 0.9800 . ? C37A H37D 0.9800 . ? C37A H37E 0.9800 . ? C37A H37F 0.9800 . ? C38A H38D 0.9800 . ? C38A H38E 0.9800 . ? C38A H38F 0.9800 . ? N5 C39 1.111(12) . ? C39 C40 1.461(13) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? N6 C41 1.00(4) . ? N6A C41 1.57(6) . ? C41 C42 1.39(2) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? N7 C43 1.122(10) . ? C43 C44 1.443(11) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? N8 C45 1.01(3) . ? C45 C46 1.45(2) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 N2 83.51(19) . . ? O1 Zn1 N1 141.0(2) . . ? N2 Zn1 N1 78.1(2) . . ? O1 Zn1 Cl2 105.48(15) . . ? N2 Zn1 Cl2 107.01(16) . . ? N1 Zn1 Cl2 112.63(16) . . ? O1 Zn1 Cl1 80.65(13) . . ? N2 Zn1 Cl1 140.20(15) . . ? N1 Zn1 Cl1 91.99(18) . . ? Cl2 Zn1 Cl1 112.34(8) . . ? O1 Zn2 N3 82.7(2) . . ? O1 Zn2 N4 157.0(2) . . ? N3 Zn2 N4 78.3(2) . . ? O1 Zn2 Cl3 97.71(14) . . ? N3 Zn2 Cl3 120.92(16) . . ? N4 Zn2 Cl3 103.18(16) . . ? O1 Zn2 Cl1 81.52(13) . . ? N3 Zn2 Cl1 122.74(15) . . ? N4 Zn2 Cl1 97.86(14) . . ? Cl3 Zn2 Cl1 115.59(11) . . ? Zn2 Cl1 Zn1 87.60(7) . . ? C21 O1 Zn1 124.7(4) . . ? C21 O1 Zn2 127.1(4) . . ? Zn1 O1 Zn2 108.2(2) . . ? C9 N1 C1 122.4(6) . . ? C9 N1 Zn1 113.1(5) . . ? C1 N1 Zn1 124.4(4) . . ? C15 N2 C11 120.1(5) . . ? C15 N2 Zn1 126.9(4) . . ? C11 N2 Zn1 112.8(4) . . ? C22 N3 C26 120.0(6) . . ? C22 N3 Zn2 126.8(5) . . ? C26 N3 Zn2 112.2(5) . . ? C27 N4 C29 120.9(6) . . ? C27 N4 Zn2 112.8(4) . . ? C29 N4 Zn2 126.2(4) . . ? C2 C1 C6 120.5(7) . . ? C2 C1 N1 119.8(6) . . ? C6 C1 N1 119.7(6) . . ? C3 C2 C1 117.2(6) . . ? C3 C2 C8 121.5(6) . . ? C1 C2 C8 121.3(6) . . ? C4 C3 C2 123.9(7) . . ? C4 C3 H3 118.0 . . ? C2 C3 H3 118.0 . . ? C5 C4 C3 117.4(7) . . ? C5 C4 C37 121.1(7) . . ? C3 C4 C37 121.5(8) . . ? C4 C5 C6 123.0(7) . . ? C4 C5 H5 118.5 . . ? C6 C5 H5 118.5 . . ? C5 C6 C1 118.0(7) . . ? C5 C6 C7 120.9(7) . . ? C1 C6 C7 121.1(7) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 C8 H8A 109.5 . . ? C2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N1 C9 C11 119.3(7) . . ? N1 C9 C10 122.1(7) . . ? C11 C9 C10 118.6(6) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C12 122.7(7) . . ? N2 C11 C9 115.5(6) . . ? C12 C11 C9 121.6(7) . . ? C11 C12 C13 117.2(7) . . ? C11 C12 H12 121.4 . . ? C13 C12 H12 121.4 . . ? C14 C13 C12 120.2(6) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 119.6(7) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? N2 C15 C14 120.0(7) . . ? N2 C15 C16 120.0(6) . . ? C14 C15 C16 120.0(6) . . ? C17 C16 C21 119.8(7) . . ? C17 C16 C15 117.0(6) . . ? C21 C16 C15 123.1(7) . . ? C18 C17 C16 121.4(7) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C17 C18 C19 119.7(7) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C18 C19 C20 120.2(7) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C21 120.6(6) . . ? C19 C20 C22 116.4(6) . . ? C21 C20 C22 123.0(6) . . ? O1 C21 C16 122.8(6) . . ? O1 C21 C20 118.8(6) . . ? C16 C21 C20 118.3(7) . . ? N3 C22 C23 119.5(7) . . ? N3 C22 C20 120.5(6) . . ? C23 C22 C20 119.9(7) . . ? C24 C23 C22 121.0(8) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 119.0(7) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? C24 C25 C26 118.7(7) . . ? C24 C25 H25 120.7 . . ? C26 C25 H25 120.7 . . ? N3 C26 C25 121.6(7) . . ? N3 C26 C27 116.6(6) . . ? C25 C26 C27 121.8(6) . . ? N4 C27 C26 118.3(6) . . ? N4 C27 C28 124.7(6) . . ? C26 C27 C28 117.0(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C34 119.8(6) . . ? C30 C29 N4 120.8(6) . . ? C34 C29 N4 119.4(6) . . ? C31 C30 C29 118.1(7) . . ? C31 C30 C36 120.3(7) . . ? C29 C30 C36 121.6(6) . . ? C32 C31 C30 123.1(7) . . ? C32 C31 H31 118.5 . . ? C30 C31 H31 118.5 . . ? C33 C32 C31 117.4(8) . . ? C33 C32 C38 123.7(8) . . ? C31 C32 C38 118.9(8) . . ? C32 C33 C34 122.6(8) . . ? C32 C33 H33 118.7 . . ? C34 C33 H33 118.7 . . ? C33 C34 C29 118.9(7) . . ? C33 C34 C35 120.2(7) . . ? C29 C34 C35 120.9(6) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C4 C37 H37A 109.5 . . ? C4 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C4 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O1A Zn1A N2A 83.72(19) . . ? O1A Zn1A N1A 139.76(19) . . ? N2A Zn1A N1A 77.3(2) . . ? O1A Zn1A Cl2A 106.94(15) . . ? N2A Zn1A Cl2A 107.11(16) . . ? N1A Zn1A Cl2A 112.44(17) . . ? O1A Zn1A Cl1A 80.46(13) . . ? N2A Zn1A Cl1A 141.30(15) . . ? N1A Zn1A Cl1A 92.58(17) . . ? Cl2A Zn1A Cl1A 111.23(8) . . ? O1A Zn2A N3A 82.90(19) . . ? O1A Zn2A N4A 156.96(19) . . ? N3A Zn2A N4A 78.0(2) . . ? O1A Zn2A Cl3A 98.40(13) . . ? N3A Zn2A Cl3A 123.06(15) . . ? N4A Zn2A Cl3A 102.73(15) . . ? O1A Zn2A Cl1A 81.78(13) . . ? N3A Zn2A Cl1A 121.32(15) . . ? N4A Zn2A Cl1A 97.26(14) . . ? Cl3A Zn2A Cl1A 115.09(10) . . ? Zn2A Cl1A Zn1A 87.69(7) . . ? C21A O1A Zn1A 122.4(4) . . ? C21A O1A Zn2A 129.4(4) . . ? Zn1A O1A Zn2A 108.14(19) . . ? C9A N1A C1A 119.2(6) . . ? C9A N1A Zn1A 115.6(5) . . ? C1A N1A Zn1A 125.1(4) . . ? C15A N2A C11A 121.0(5) . . ? C15A N2A Zn1A 125.8(5) . . ? C11A N2A Zn1A 113.2(4) . . ? C26A N3A C22A 119.8(6) . . ? C26A N3A Zn2A 112.7(5) . . ? C22A N3A Zn2A 126.6(4) . . ? C27A N4A C29A 120.1(6) . . ? C27A N4A Zn2A 113.3(5) . . ? C29A N4A Zn2A 126.2(4) . . ? C2A C1A C6A 122.1(7) . . ? C2A C1A N1A 120.0(7) . . ? C6A C1A N1A 117.9(7) . . ? C1A C2A C3A 118.6(7) . . ? C1A C2A C8A 121.1(7) . . ? C3A C2A C8A 120.3(7) . . ? C4A C3A C2A 120.5(8) . . ? C4A C3A H3A 119.8 . . ? C2A C3A H3A 119.8 . . ? C3A C4A C5A 119.2(7) . . ? C3A C4A C37A 121.1(8) . . ? C5A C4A C37A 119.8(8) . . ? C6A C5A C4A 121.8(8) . . ? C6A C5A H5A 119.1 . . ? C4A C5A H5A 119.1 . . ? C5A C6A C1A 117.8(8) . . ? C5A C6A C7A 121.2(7) . . ? C1A C6A C7A 121.0(7) . . ? C6A C7A H7A1 109.5 . . ? C6A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? C6A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? C2A C8A H8A1 109.5 . . ? C2A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C2A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? N1A C9A C11A 117.2(7) . . ? N1A C9A C10A 126.0(7) . . ? C11A C9A C10A 116.7(6) . . ? C9A C10A H10D 109.5 . . ? C9A C10A H10E 109.5 . . ? H10D C10A H10E 109.5 . . ? C9A C10A H10F 109.5 . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? N2A C11A C12A 121.0(6) . . ? N2A C11A C9A 115.7(6) . . ? C12A C11A C9A 123.1(6) . . ? C13A C12A C11A 118.6(6) . . ? C13A C12A H12A 120.7 . . ? C11A C12A H12A 120.7 . . ? C14A C13A C12A 119.5(6) . . ? C14A C13A H13A 120.2 . . ? C12A C13A H13A 120.2 . . ? C13A C14A C15A 121.2(7) . . ? C13A C14A H14A 119.4 . . ? C15A C14A H14A 119.4 . . ? N2A C15A C14A 118.6(6) . . ? N2A C15A C16A 121.1(6) . . ? C14A C15A C16A 120.2(6) . . ? C17A C16A C21A 117.6(6) . . ? C17A C16A C15A 119.2(6) . . ? C21A C16A C15A 123.0(6) . . ? C18A C17A C16A 122.8(6) . . ? C18A C17A H17A 118.6 . . ? C16A C17A H17A 118.6 . . ? C19A C18A C17A 119.4(7) . . ? C19A C18A H18A 120.3 . . ? C17A C18A H18A 120.3 . . ? C18A C19A C20A 121.5(7) . . ? C18A C19A H19A 119.2 . . ? C20A C19A H19A 119.2 . . ? C19A C20A C21A 120.1(6) . . ? C19A C20A C22A 118.0(6) . . ? C21A C20A C22A 121.9(6) . . ? O1A C21A C20A 119.5(6) . . ? O1A C21A C16A 122.0(6) . . ? C20A C21A C16A 118.5(6) . . ? N3A C22A C23A 118.7(6) . . ? N3A C22A C20A 122.1(6) . . ? C23A C22A C20A 119.2(6) . . ? C24A C23A C22A 121.1(7) . . ? C24A C23A H23A 119.5 . . ? C22A C23A H23A 119.5 . . ? C25A C24A C23A 119.7(7) . . ? C25A C24A H24A 120.2 . . ? C23A C24A H24A 120.2 . . ? C24A C25A C26A 118.0(6) . . ? C24A C25A H25A 121.0 . . ? C26A C25A H25A 121.0 . . ? N3A C26A C25A 122.6(7) . . ? N3A C26A C27A 116.0(6) . . ? C25A C26A C27A 121.3(6) . . ? N4A C27A C26A 118.1(6) . . ? N4A C27A C28A 124.5(7) . . ? C26A C27A C28A 117.4(6) . . ? C27A C28A H28D 109.5 . . ? C27A C28A H28E 109.5 . . ? H28D C28A H28E 109.5 . . ? C27A C28A H28F 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C30A C29A C34A 121.1(7) . . ? C30A C29A N4A 119.8(6) . . ? C34A C29A N4A 119.1(6) . . ? C31A C30A C29A 118.9(7) . . ? C31A C30A C36A 119.1(6) . . ? C29A C30A C36A 121.9(7) . . ? C30A C31A C32A 121.6(7) . . ? C30A C31A H31A 119.2 . . ? C32A C31A H31A 119.2 . . ? C33A C32A C31A 117.6(7) . . ? C33A C32A C38A 121.1(8) . . ? C31A C32A C38A 121.3(8) . . ? C32A C33A C34A 123.2(7) . . ? C32A C33A H33A 118.4 . . ? C34A C33A H33A 118.4 . . ? C33A C34A C29A 117.6(7) . . ? C33A C34A C35A 120.7(7) . . ? C29A C34A C35A 121.6(6) . . ? C34A C35A H35D 109.5 . . ? C34A C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? C34A C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? C30A C36A H36D 109.5 . . ? C30A C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? C30A C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 109.5 . . ? C4A C37A H37D 109.5 . . ? C4A C37A H37E 109.5 . . ? H37D C37A H37E 109.5 . . ? C4A C37A H37F 109.5 . . ? H37D C37A H37F 109.5 . . ? H37E C37A H37F 109.5 . . ? C32A C38A H38D 109.5 . . ? C32A C38A H38E 109.5 . . ? H38D C38A H38E 109.5 . . ? C32A C38A H38F 109.5 . . ? H38D C38A H38F 109.5 . . ? H38E C38A H38F 109.5 . . ? N5 C39 C40 178.3(15) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N6 C41 C42 171(4) . . ? N6 C41 N6A 21(4) . . ? C42 C41 N6A 164(3) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N7 C43 C44 178.6(10) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N8 C45 C46 170(2) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? 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 Zn2 Cl1 Zn1 9.58(14) . . . . ? N3 Zn2 Cl1 Zn1 85.23(18) . . . . ? N4 Zn2 Cl1 Zn1 166.31(17) . . . . ? Cl3 Zn2 Cl1 Zn1 -84.95(10) . . . . ? O1 Zn1 Cl1 Zn2 -9.81(14) . . . . ? N2 Zn1 Cl1 Zn2 58.1(3) . . . . ? N1 Zn1 Cl1 Zn2 131.71(16) . . . . ? Cl2 Zn1 Cl1 Zn2 -112.80(10) . . . . ? N2 Zn1 O1 C21 46.7(5) . . . . ? N1 Zn1 O1 C21 108.5(5) . . . . ? Cl2 Zn1 O1 C21 -59.2(5) . . . . ? Cl1 Zn1 O1 C21 -170.0(5) . . . . ? N2 Zn1 O1 Zn2 -131.6(3) . . . . ? N1 Zn1 O1 Zn2 -69.7(4) . . . . ? Cl2 Zn1 O1 Zn2 122.54(18) . . . . ? Cl1 Zn1 O1 Zn2 11.80(16) . . . . ? N3 Zn2 O1 C21 44.9(5) . . . . ? N4 Zn2 O1 C21 79.6(7) . . . . ? Cl3 Zn2 O1 C21 -75.4(5) . . . . ? Cl1 Zn2 O1 C21 169.7(5) . . . . ? N3 Zn2 O1 Zn1 -136.9(2) . . . . ? N4 Zn2 O1 Zn1 -102.3(5) . . . . ? Cl3 Zn2 O1 Zn1 102.74(19) . . . . ? Cl1 Zn2 O1 Zn1 -12.13(17) . . . . ? O1 Zn1 N1 C9 -71.1(6) . . . . ? N2 Zn1 N1 C9 -7.5(5) . . . . ? Cl2 Zn1 N1 C9 96.1(5) . . . . ? Cl1 Zn1 N1 C9 -148.6(5) . . . . ? O1 Zn1 N1 C1 106.7(5) . . . . ? N2 Zn1 N1 C1 170.2(5) . . . . ? Cl2 Zn1 N1 C1 -86.1(5) . . . . ? Cl1 Zn1 N1 C1 29.1(5) . . . . ? O1 Zn1 N2 C15 -30.0(5) . . . . ? N1 Zn1 N2 C15 -175.5(5) . . . . ? Cl2 Zn1 N2 C15 74.2(5) . . . . ? Cl1 Zn1 N2 C15 -96.9(6) . . . . ? O1 Zn1 N2 C11 155.3(4) . . . . ? N1 Zn1 N2 C11 9.8(4) . . . . ? Cl2 Zn1 N2 C11 -100.5(4) . . . . ? Cl1 Zn1 N2 C11 88.3(4) . . . . ? O1 Zn2 N3 C22 -12.5(5) . . . . ? N4 Zn2 N3 C22 -179.4(6) . . . . ? Cl3 Zn2 N3 C22 82.2(5) . . . . ? Cl1 Zn2 N3 C22 -87.5(6) . . . . ? O1 Zn2 N3 C26 156.0(4) . . . . ? N4 Zn2 N3 C26 -10.9(4) . . . . ? Cl3 Zn2 N3 C26 -109.4(4) . . . . ? Cl1 Zn2 N3 C26 81.0(4) . . . . ? O1 Zn2 N4 C27 -30.2(7) . . . . ? N3 Zn2 N4 C27 4.9(4) . . . . ? Cl3 Zn2 N4 C27 124.3(4) . . . . ? Cl1 Zn2 N4 C27 -117.0(4) . . . . ? O1 Zn2 N4 C29 153.0(5) . . . . ? N3 Zn2 N4 C29 -171.9(5) . . . . ? Cl3 Zn2 N4 C29 -52.5(5) . . . . ? Cl1 Zn2 N4 C29 66.2(5) . . . . ? C9 N1 C1 C2 -98.9(8) . . . . ? Zn1 N1 C1 C2 83.5(7) . . . . ? C9 N1 C1 C6 81.6(9) . . . . ? Zn1 N1 C1 C6 -96.0(7) . . . . ? C6 C1 C2 C3 0.2(10) . . . . ? N1 C1 C2 C3 -179.3(6) . . . . ? C6 C1 C2 C8 -178.6(6) . . . . ? N1 C1 C2 C8 1.9(10) . . . . ? C1 C2 C3 C4 -2.0(10) . . . . ? C8 C2 C3 C4 176.9(7) . . . . ? C2 C3 C4 C5 2.9(11) . . . . ? C2 C3 C4 C37 -177.9(7) . . . . ? C3 C4 C5 C6 -2.1(11) . . . . ? C37 C4 C5 C6 178.7(7) . . . . ? C4 C5 C6 C1 0.5(11) . . . . ? C4 C5 C6 C7 -179.7(7) . . . . ? C2 C1 C6 C5 0.4(10) . . . . ? N1 C1 C6 C5 179.9(6) . . . . ? C2 C1 C6 C7 -179.4(6) . . . . ? N1 C1 C6 C7 0.1(10) . . . . ? C1 N1 C9 C11 -173.6(6) . . . . ? Zn1 N1 C9 C11 4.2(8) . . . . ? C1 N1 C9 C10 4.0(10) . . . . ? Zn1 N1 C9 C10 -178.1(5) . . . . ? C15 N2 C11 C12 -1.2(9) . . . . ? Zn1 N2 C11 C12 173.9(5) . . . . ? C15 N2 C11 C9 174.1(6) . . . . ? Zn1 N2 C11 C9 -10.7(7) . . . . ? N1 C9 C11 N2 4.5(9) . . . . ? C10 C9 C11 N2 -173.2(6) . . . . ? N1 C9 C11 C12 179.8(6) . . . . ? C10 C9 C11 C12 2.1(10) . . . . ? N2 C11 C12 C13 1.5(10) . . . . ? C9 C11 C12 C13 -173.5(6) . . . . ? C11 C12 C13 C14 0.8(10) . . . . ? C12 C13 C14 C15 -3.3(10) . . . . ? C11 N2 C15 C14 -1.5(9) . . . . ? Zn1 N2 C15 C14 -175.9(4) . . . . ? C11 N2 C15 C16 179.9(6) . . . . ? Zn1 N2 C15 C16 5.5(9) . . . . ? C13 C14 C15 N2 3.7(10) . . . . ? C13 C14 C15 C16 -177.7(6) . . . . ? N2 C15 C16 C17 -164.7(6) . . . . ? C14 C15 C16 C17 16.7(9) . . . . ? N2 C15 C16 C21 20.5(10) . . . . ? C14 C15 C16 C21 -158.1(7) . . . . ? C21 C16 C17 C18 0.8(11) . . . . ? C15 C16 C17 C18 -174.2(6) . . . . ? C16 C17 C18 C19 -2.4(11) . . . . ? C17 C18 C19 C20 0.4(11) . . . . ? C18 C19 C20 C21 3.3(10) . . . . ? C18 C19 C20 C22 -174.9(6) . . . . ? Zn1 O1 C21 C16 -38.4(8) . . . . ? Zn2 O1 C21 C16 139.5(5) . . . . ? Zn1 O1 C21 C20 139.8(5) . . . . ? Zn2 O1 C21 C20 -42.3(8) . . . . ? C17 C16 C21 O1 -179.0(6) . . . . ? C15 C16 C21 O1 -4.3(10) . . . . ? C17 C16 C21 C20 2.8(10) . . . . ? C15 C16 C21 C20 177.5(6) . . . . ? C19 C20 C21 O1 176.9(6) . . . . ? C22 C20 C21 O1 -5.0(10) . . . . ? C19 C20 C21 C16 -4.8(10) . . . . ? C22 C20 C21 C16 173.2(6) . . . . ? C26 N3 C22 C23 -3.5(9) . . . . ? Zn2 N3 C22 C23 164.1(5) . . . . ? C26 N3 C22 C20 173.4(6) . . . . ? Zn2 N3 C22 C20 -18.9(9) . . . . ? C19 C20 C22 N3 -145.9(6) . . . . ? C21 C20 C22 N3 36.0(10) . . . . ? C19 C20 C22 C23 31.0(9) . . . . ? C21 C20 C22 C23 -147.1(7) . . . . ? N3 C22 C23 C24 0.8(10) . . . . ? C20 C22 C23 C24 -176.2(6) . . . . ? C22 C23 C24 C25 1.6(11) . . . . ? C23 C24 C25 C26 -1.4(11) . . . . ? C22 N3 C26 C25 3.9(10) . . . . ? Zn2 N3 C26 C25 -165.5(5) . . . . ? C22 N3 C26 C27 -175.3(6) . . . . ? Zn2 N3 C26 C27 15.3(7) . . . . ? C24 C25 C26 N3 -1.4(10) . . . . ? C24 C25 C26 C27 177.8(6) . . . . ? C29 N4 C27 C26 178.6(6) . . . . ? Zn2 N4 C27 C26 1.7(7) . . . . ? C29 N4 C27 C28 0.3(10) . . . . ? Zn2 N4 C27 C28 -176.7(5) . . . . ? N3 C26 C27 N4 -11.8(9) . . . . ? C25 C26 C27 N4 169.1(6) . . . . ? N3 C26 C27 C28 166.7(5) . . . . ? C25 C26 C27 C28 -12.5(9) . . . . ? C27 N4 C29 C30 89.4(8) . . . . ? Zn2 N4 C29 C30 -94.1(7) . . . . ? C27 N4 C29 C34 -88.4(8) . . . . ? Zn2 N4 C29 C34 88.1(7) . . . . ? C34 C29 C30 C31 -2.5(10) . . . . ? N4 C29 C30 C31 179.7(6) . . . . ? C34 C29 C30 C36 175.2(6) . . . . ? N4 C29 C30 C36 -2.6(10) . . . . ? C29 C30 C31 C32 -0.4(11) . . . . ? C36 C30 C31 C32 -178.2(7) . . . . ? C30 C31 C32 C33 2.5(11) . . . . ? C30 C31 C32 C38 -179.7(7) . . . . ? C31 C32 C33 C34 -1.8(12) . . . . ? C38 C32 C33 C34 -179.4(7) . . . . ? C32 C33 C34 C29 -1.1(11) . . . . ? C32 C33 C34 C35 178.6(7) . . . . ? C30 C29 C34 C33 3.3(10) . . . . ? N4 C29 C34 C33 -178.9(6) . . . . ? C30 C29 C34 C35 -176.4(6) . . . . ? N4 C29 C34 C35 1.5(10) . . . . ? O1A Zn2A Cl1A Zn1A -9.45(13) . . . . ? N3A Zn2A Cl1A Zn1A -85.92(18) . . . . ? N4A Zn2A Cl1A Zn1A -166.22(16) . . . . ? Cl3A Zn2A Cl1A Zn1A 86.02(10) . . . . ? O1A Zn1A Cl1A Zn2A 9.51(13) . . . . ? N2A Zn1A Cl1A Zn2A -57.7(3) . . . . ? N1A Zn1A Cl1A Zn2A -130.60(16) . . . . ? Cl2A Zn1A Cl1A Zn2A 114.09(10) . . . . ? N2A Zn1A O1A C21A -49.4(5) . . . . ? N1A Zn1A O1A C21A -111.2(5) . . . . ? Cl2A Zn1A O1A C21A 56.7(4) . . . . ? Cl1A Zn1A O1A C21A 166.1(4) . . . . ? N2A Zn1A O1A Zn2A 133.0(2) . . . . ? N1A Zn1A O1A Zn2A 71.1(3) . . . . ? Cl2A Zn1A O1A Zn2A -120.99(16) . . . . ? Cl1A Zn1A O1A Zn2A -11.56(15) . . . . ? N3A Zn2A O1A C21A -42.5(5) . . . . ? N4A Zn2A O1A C21A -76.4(7) . . . . ? Cl3A Zn2A O1A C21A 80.0(5) . . . . ? Cl1A Zn2A O1A C21A -165.6(5) . . . . ? N3A Zn2A O1A Zn1A 135.0(2) . . . . ? N4A Zn2A O1A Zn1A 101.0(5) . . . . ? Cl3A Zn2A O1A Zn1A -102.52(18) . . . . ? Cl1A Zn2A O1A Zn1A 11.80(15) . . . . ? O1A Zn1A N1A C9A 70.7(6) . . . . ? N2A Zn1A N1A C9A 6.7(5) . . . . ? Cl2A Zn1A N1A C9A -96.8(5) . . . . ? Cl1A Zn1A N1A C9A 149.0(5) . . . . ? O1A Zn1A N1A C1A -105.8(5) . . . . ? N2A Zn1A N1A C1A -169.8(6) . . . . ? Cl2A Zn1A N1A C1A 86.7(5) . . . . ? Cl1A Zn1A N1A C1A -27.6(5) . . . . ? O1A Zn1A N2A C15A 30.0(5) . . . . ? N1A Zn1A N2A C15A 174.2(5) . . . . ? Cl2A Zn1A N2A C15A -75.9(5) . . . . ? Cl1A Zn1A N2A C15A 96.1(6) . . . . ? O1A Zn1A N2A C11A -153.1(4) . . . . ? N1A Zn1A N2A C11A -8.8(4) . . . . ? Cl2A Zn1A N2A C11A 101.1(4) . . . . ? Cl1A Zn1A N2A C11A -86.9(5) . . . . ? O1A Zn2A N3A C26A -156.5(4) . . . . ? N4A Zn2A N3A C26A 10.6(4) . . . . ? Cl3A Zn2A N3A C26A 108.1(4) . . . . ? Cl1A Zn2A N3A C26A -80.6(4) . . . . ? O1A Zn2A N3A C22A 13.0(5) . . . . ? N4A Zn2A N3A C22A -179.9(5) . . . . ? Cl3A Zn2A N3A C22A -82.5(5) . . . . ? Cl1A Zn2A N3A C22A 88.8(5) . . . . ? O1A Zn2A N4A C27A 30.8(8) . . . . ? N3A Zn2A N4A C27A -3.7(4) . . . . ? Cl3A Zn2A N4A C27A -125.3(4) . . . . ? Cl1A Zn2A N4A C27A 116.8(4) . . . . ? O1A Zn2A N4A C29A -156.0(5) . . . . ? N3A Zn2A N4A C29A 169.5(5) . . . . ? Cl3A Zn2A N4A C29A 47.9(5) . . . . ? Cl1A Zn2A N4A C29A -70.0(5) . . . . ? C9A N1A C1A C2A 97.0(8) . . . . ? Zn1A N1A C1A C2A -86.5(7) . . . . ? C9A N1A C1A C6A -83.0(8) . . . . ? Zn1A N1A C1A C6A 93.5(7) . . . . ? C6A C1A C2A C3A 1.4(10) . . . . ? N1A C1A C2A C3A -178.6(6) . . . . ? C6A C1A C2A C8A -179.5(6) . . . . ? N1A C1A C2A C8A 0.5(10) . . . . ? C1A C2A C3A C4A -0.4(11) . . . . ? C8A C2A C3A C4A -179.5(7) . . . . ? C2A C3A C4A C5A -1.4(12) . . . . ? C2A C3A C4A C37A 178.5(7) . . . . ? C3A C4A C5A C6A 2.2(12) . . . . ? C37A C4A C5A C6A -177.6(7) . . . . ? C4A C5A C6A C1A -1.3(11) . . . . ? C4A C5A C6A C7A 178.7(7) . . . . ? C2A C1A C6A C5A -0.6(11) . . . . ? N1A C1A C6A C5A 179.4(6) . . . . ? C2A C1A C6A C7A 179.5(7) . . . . ? N1A C1A C6A C7A -0.6(10) . . . . ? C1A N1A C9A C11A 173.2(6) . . . . ? Zn1A N1A C9A C11A -3.6(8) . . . . ? C1A N1A C9A C10A -3.5(10) . . . . ? Zn1A N1A C9A C10A 179.8(5) . . . . ? C15A N2A C11A C12A 3.3(9) . . . . ? Zn1A N2A C11A C12A -173.8(5) . . . . ? C15A N2A C11A C9A -173.0(6) . . . . ? Zn1A N2A C11A C9A 9.8(7) . . . . ? N1A C9A C11A N2A -4.3(9) . . . . ? C10A C9A C11A N2A 172.6(6) . . . . ? N1A C9A C11A C12A 179.4(6) . . . . ? C10A C9A C11A C12A -3.6(9) . . . . ? N2A C11A C12A C13A -2.4(10) . . . . ? C9A C11A C12A C13A 173.6(6) . . . . ? C11A C12A C13A C14A -0.2(10) . . . . ? C12A C13A C14A C15A 2.1(10) . . . . ? C11A N2A C15A C14A -1.5(9) . . . . ? Zn1A N2A C15A C14A 175.3(4) . . . . ? C11A N2A C15A C16A -179.3(6) . . . . ? Zn1A N2A C15A C16A -2.5(9) . . . . ? C13A C14A C15A N2A -1.3(10) . . . . ? C13A C14A C15A C16A 176.6(6) . . . . ? N2A C15A C16A C17A 161.5(6) . . . . ? C14A C15A C16A C17A -16.3(10) . . . . ? N2A C15A C16A C21A -23.9(10) . . . . ? C14A C15A C16A C21A 158.3(6) . . . . ? C21A C16A C17A C18A -1.2(10) . . . . ? C15A C16A C17A C18A 173.8(6) . . . . ? C16A C17A C18A C19A 2.4(11) . . . . ? C17A C18A C19A C20A -0.2(11) . . . . ? C18A C19A C20A C21A -3.0(10) . . . . ? C18A C19A C20A C22A 175.4(6) . . . . ? Zn1A O1A C21A C20A -138.0(5) . . . . ? Zn2A O1A C21A C20A 39.1(8) . . . . ? Zn1A O1A C21A C16A 41.5(7) . . . . ? Zn2A O1A C21A C16A -141.4(5) . . . . ? C19A C20A C21A O1A -176.4(6) . . . . ? C22A C20A C21A O1A 5.3(9) . . . . ? C19A C20A C21A C16A 4.1(9) . . . . ? C22A C20A C21A C16A -174.3(6) . . . . ? C17A C16A C21A O1A 178.4(6) . . . . ? C15A C16A C21A O1A 3.7(10) . . . . ? C17A C16A C21A C20A -2.0(9) . . . . ? C15A C16A C21A C20A -176.7(6) . . . . ? C26A N3A C22A C23A 4.6(9) . . . . ? Zn2A N3A C22A C23A -164.1(4) . . . . ? C26A N3A C22A C20A -175.4(5) . . . . ? Zn2A N3A C22A C20A 15.8(8) . . . . ? C19A C20A C22A N3A 149.2(6) . . . . ? C21A C20A C22A N3A -32.4(9) . . . . ? C19A C20A C22A C23A -30.8(9) . . . . ? C21A C20A C22A C23A 147.6(6) . . . . ? N3A C22A C23A C24A -3.4(10) . . . . ? C20A C22A C23A C24A 176.7(6) . . . . ? C22A C23A C24A C25A 0.7(10) . . . . ? C23A C24A C25A C26A 0.6(10) . . . . ? C22A N3A C26A C25A -3.4(9) . . . . ? Zn2A N3A C26A C25A 166.8(5) . . . . ? C22A N3A C26A C27A 174.1(5) . . . . ? Zn2A N3A C26A C27A -15.6(6) . . . . ? C24A C25A C26A N3A 0.7(10) . . . . ? C24A C25A C26A C27A -176.7(6) . . . . ? C29A N4A C27A C26A -177.0(6) . . . . ? Zn2A N4A C27A C26A -3.3(7) . . . . ? C29A N4A C27A C28A 4.0(9) . . . . ? Zn2A N4A C27A C28A 177.6(4) . . . . ? N3A C26A C27A N4A 13.1(8) . . . . ? C25A C26A C27A N4A -169.3(6) . . . . ? N3A C26A C27A C28A -167.8(5) . . . . ? C25A C26A C27A C28A 9.8(9) . . . . ? C27A N4A C29A C30A -95.4(8) . . . . ? Zn2A N4A C29A C30A 91.8(7) . . . . ? C27A N4A C29A C34A 85.2(8) . . . . ? Zn2A N4A C29A C34A -87.6(7) . . . . ? C34A C29A C30A C31A 2.6(10) . . . . ? N4A C29A C30A C31A -176.8(6) . . . . ? C34A C29A C30A C36A -174.8(6) . . . . ? N4A C29A C30A C36A 5.8(10) . . . . ? C29A C30A C31A C32A -1.5(10) . . . . ? C36A C30A C31A C32A 176.0(6) . . . . ? C30A C31A C32A C33A -0.8(11) . . . . ? C30A C31A C32A C38A 176.1(7) . . . . ? C31A C32A C33A C34A 2.1(11) . . . . ? C38A C32A C33A C34A -174.8(7) . . . . ? C32A C33A C34A C29A -1.0(11) . . . . ? C32A C33A C34A C35A -178.4(7) . . . . ? C30A C29A C34A C33A -1.4(10) . . . . ? N4A C29A C34A C33A 178.0(6) . . . . ? C30A C29A C34A C35A 175.9(6) . . . . ? N4A C29A C34A C35A -4.7(10) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.641 _refine_diff_density_min -0.509 _refine_diff_density_rms 0.091 # Attachment '06058a.cif' data_06058a _database_code_depnum_ccdc_archive 'CCDC 651131' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C36 H33 Cl3 N4 O Zn2) 2.5(C2 H3 N)' _chemical_formula_sum 'C41 H40.50 Cl3 N6.50 O Zn2' _chemical_formula_weight 877.39 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.756(4) _cell_length_b 13.837(5) _cell_length_c 25.758(10) _cell_angle_alpha 96.318(6) _cell_angle_beta 90.532(7) _cell_angle_gamma 101.770(7) _cell_volume 4075(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 980 _cell_measurement_theta_min 2.267 _cell_measurement_theta_max 24.193 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1804 _exptl_absorpt_coefficient_mu 1.415 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.348 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ; absorption correction based on 11746 reflections(SADABS);Rint 0.1369 before correction and 0.0521 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29375 _diffrn_reflns_av_R_equivalents 0.0681 _diffrn_reflns_av_sigmaI/netI 0.1047 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14208 _reflns_number_gt 9530 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Disordered MeCN was omitted using the SQUEEZE option of PLATON.The solvent accessible voids are 998.1 A3 with an estimated 222e/cell to be added. Ten solvent MeCN molecules/unit cell accounting for 220e were included in the formula, FWt, (000) and density calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34. 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^)+(0.0885P)^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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14208 _refine_ls_number_parameters 841 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0924 _refine_ls_R_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.1617 _refine_ls_wR_factor_gt 0.1530 _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_restrained_S_all 0.932 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.86262(5) 0.15579(4) 0.47704(2) 0.02009(16) Uani 1 1 d . . . Zn2 Zn 0.72272(5) 0.34324(4) 0.47799(2) 0.01967(16) Uani 1 1 d . . . Cl1 Cl 0.89360(12) 0.31241(9) 0.43720(5) 0.0247(3) Uani 1 1 d . . . Cl2 Cl 0.99505(12) 0.16377(10) 0.54115(5) 0.0300(3) Uani 1 1 d . . . Cl3 Cl 0.56256(13) 0.28455(10) 0.42703(5) 0.0326(3) Uani 1 1 d . . . O1 O 0.7351(3) 0.2160(2) 0.51070(13) 0.0211(8) Uani 1 1 d . . . N1 N 0.8981(4) 0.0744(3) 0.40654(16) 0.0211(10) Uani 1 1 d . . . N2 N 0.7411(4) 0.0209(3) 0.47721(16) 0.0198(10) Uani 1 1 d . . . N3 N 0.7252(4) 0.4068(3) 0.55696(16) 0.0202(10) Uani 1 1 d . . . N4 N 0.7527(4) 0.5012(3) 0.47110(16) 0.0183(9) Uani 1 1 d . . . C1 C 0.9740(5) 0.1155(4) 0.3675(2) 0.0229(12) Uani 1 1 d . . . C2 C 1.0929(5) 0.1262(4) 0.3745(2) 0.0240(12) Uani 1 1 d . . . C3 C 1.1662(5) 0.1714(4) 0.3380(2) 0.0314(14) Uani 1 1 d . . . H3 H 1.2480 0.1780 0.3415 0.038 Uiso 1 1 calc R . . C4 C 1.1170(6) 0.2075(4) 0.2956(2) 0.0364(15) Uani 1 1 d . . . H4 H 1.1659 0.2395 0.2707 0.044 Uiso 1 1 calc R . . C5 C 0.9984(6) 0.1961(4) 0.2905(2) 0.0332(14) Uani 1 1 d . . . H5 H 0.9669 0.2212 0.2619 0.040 Uiso 1 1 calc R . . C6 C 0.9238(5) 0.1498(4) 0.3253(2) 0.0297(14) Uani 1 1 d . . . C7 C 0.7943(5) 0.1356(4) 0.3186(2) 0.0368(15) Uani 1 1 d . . . H7A H 0.7757 0.1696 0.2892 0.055 Uiso 1 1 calc R . . H7B H 0.7627 0.1633 0.3506 0.055 Uiso 1 1 calc R . . H7C H 0.7601 0.0645 0.3116 0.055 Uiso 1 1 calc R . . C8 C 1.1436(5) 0.0854(4) 0.4193(2) 0.0294(13) Uani 1 1 d . . . H8A H 1.1196 0.1158 0.4524 0.044 Uiso 1 1 calc R . . H8B H 1.2286 0.1005 0.4181 0.044 Uiso 1 1 calc R . . H8C H 1.1155 0.0132 0.4164 0.044 Uiso 1 1 calc R . . C9 C 0.8430(5) -0.0165(4) 0.3993(2) 0.0229(12) Uani 1 1 d . . . C10 C 0.8571(5) -0.0887(4) 0.3534(2) 0.0311(14) Uani 1 1 d . . . H10A H 0.9149 -0.0560 0.3303 0.047 Uiso 1 1 calc R . . H10B H 0.7824 -0.1119 0.3341 0.047 Uiso 1 1 calc R . . H10C H 0.8831 -0.1455 0.3655 0.047 Uiso 1 1 calc R . . C11 C 0.7555(5) -0.0503(4) 0.4394(2) 0.0216(12) Uani 1 1 d . . . C12 C 0.6937(5) -0.1457(4) 0.4354(2) 0.0267(13) Uani 1 1 d . . . H12 H 0.7083 -0.1948 0.4090 0.032 Uiso 1 1 calc R . . C13 C 0.6078(5) -0.1679(4) 0.4718(2) 0.0295(14) Uani 1 1 d . . . H13 H 0.5632 -0.2335 0.4709 0.035 Uiso 1 1 calc R . . C14 C 0.5882(5) -0.0957(4) 0.5086(2) 0.0276(13) Uani 1 1 d . . . H14 H 0.5264 -0.1103 0.5319 0.033 Uiso 1 1 calc R . . C15 C 0.6580(4) 0.0004(4) 0.5126(2) 0.0214(12) Uani 1 1 d . . . C16 C 0.6429(5) 0.0786(4) 0.55485(19) 0.0226(12) Uani 1 1 d . . . C17 C 0.5804(5) 0.0470(4) 0.5986(2) 0.0312(14) Uani 1 1 d . . . H17 H 0.5549 -0.0221 0.6007 0.037 Uiso 1 1 calc R . . C18 C 0.5559(5) 0.1140(5) 0.6382(2) 0.0352(15) Uani 1 1 d . . . H18 H 0.5112 0.0910 0.6666 0.042 Uiso 1 1 calc R . . C19 C 0.5957(5) 0.2139(4) 0.6368(2) 0.0296(14) Uani 1 1 d . . . H19 H 0.5778 0.2596 0.6643 0.035 Uiso 1 1 calc R . . C20 C 0.6633(4) 0.2501(4) 0.59511(19) 0.0202(12) Uani 1 1 d . . . C21 C 0.6809(4) 0.1818(4) 0.55205(19) 0.0221(12) Uani 1 1 d . . . C22 C 0.7133(4) 0.3569(4) 0.5994(2) 0.0227(12) Uani 1 1 d . . . C23 C 0.7477(5) 0.4089(4) 0.6495(2) 0.0270(13) Uani 1 1 d . . . H23 H 0.7430 0.3735 0.6793 0.032 Uiso 1 1 calc R . . C24 C 0.7877(5) 0.5094(4) 0.6553(2) 0.0265(13) Uani 1 1 d . . . H24 H 0.8106 0.5440 0.6889 0.032 Uiso 1 1 calc R . . C25 C 0.7943(5) 0.5607(4) 0.6115(2) 0.0260(13) Uani 1 1 d . . . H25 H 0.8197 0.6308 0.6147 0.031 Uiso 1 1 calc R . . C26 C 0.7631(4) 0.5068(4) 0.5635(2) 0.0198(12) Uani 1 1 d . . . C27 C 0.7662(4) 0.5569(4) 0.5148(2) 0.0210(12) Uani 1 1 d . . . C28 C 0.7817(5) 0.6682(4) 0.5216(2) 0.0286(13) Uani 1 1 d . . . H28A H 0.7844 0.6925 0.4872 0.043 Uiso 1 1 calc R . . H28B H 0.8544 0.6976 0.5413 0.043 Uiso 1 1 calc R . . H28C H 0.7163 0.6870 0.5406 0.043 Uiso 1 1 calc R . . C29 C 0.7546(5) 0.5483(4) 0.42310(19) 0.0187(11) Uani 1 1 d . . . C30 C 0.8621(5) 0.5817(4) 0.4013(2) 0.0215(12) Uani 1 1 d . . . C31 C 0.8595(6) 0.6265(4) 0.3549(2) 0.0343(15) Uani 1 1 d . . . H31 H 0.9306 0.6506 0.3388 0.041 Uiso 1 1 calc R . . C32 C 0.7588(6) 0.6361(4) 0.3326(2) 0.0372(16) Uani 1 1 d . . . H32 H 0.7601 0.6649 0.3007 0.045 Uiso 1 1 calc R . . C33 C 0.6545(6) 0.6050(4) 0.3551(2) 0.0345(15) Uani 1 1 d . . . H33 H 0.5845 0.6131 0.3390 0.041 Uiso 1 1 calc R . . C34 C 0.6506(5) 0.5611(4) 0.4021(2) 0.0255(13) Uani 1 1 d . . . C35 C 0.5373(5) 0.5334(5) 0.4287(2) 0.0366(15) Uani 1 1 d . . . H35A H 0.5281 0.4656 0.4381 0.055 Uiso 1 1 calc R . . H35B H 0.4730 0.5371 0.4050 0.055 Uiso 1 1 calc R . . H35C H 0.5369 0.5796 0.4604 0.055 Uiso 1 1 calc R . . C36 C 0.9741(5) 0.5736(4) 0.4265(2) 0.0330(14) Uani 1 1 d . . . H36A H 0.9798 0.6061 0.4624 0.049 Uiso 1 1 calc R . . H36B H 1.0391 0.6060 0.4068 0.049 Uiso 1 1 calc R . . H36C H 0.9768 0.5033 0.4267 0.049 Uiso 1 1 calc R . . Zn1A Zn 0.25433(6) 0.68520(5) 0.94721(2) 0.02740(18) Uani 1 1 d . . . Zn2A Zn 0.39826(6) 0.59929(5) 0.85023(2) 0.02624(17) Uani 1 1 d . . . Cl1A Cl 0.42235(14) 0.75873(11) 0.89649(6) 0.0373(4) Uani 1 1 d . . . Cl2A Cl 0.11851(14) 0.77648(12) 0.94034(7) 0.0452(4) Uani 1 1 d . . . Cl3A Cl 0.46433(16) 0.49112(13) 0.89383(6) 0.0496(5) Uani 1 1 d . . . O1A O 0.2374(3) 0.5875(3) 0.88318(14) 0.0288(9) Uani 1 1 d . . . N1A N 0.3436(4) 0.7228(3) 1.02044(18) 0.0296(11) Uani 1 1 d . . . N2A N 0.1946(4) 0.5552(3) 0.98467(17) 0.0254(11) Uani 1 1 d . . . N3A N 0.2949(4) 0.5734(3) 0.77952(17) 0.0252(11) Uani 1 1 d . . . N4A N 0.5247(4) 0.6311(3) 0.79163(17) 0.0260(11) Uani 1 1 d . . . C1A C 0.4290(6) 0.8124(4) 1.0353(2) 0.0326(14) Uani 1 1 d . . . C2A C 0.5450(6) 0.8078(5) 1.0277(2) 0.0416(17) Uani 1 1 d . . . C3A C 0.6280(6) 0.8958(6) 1.0412(3) 0.0524(19) Uani 1 1 d . . . H3A H 0.7083 0.8949 1.0382 0.063 Uiso 1 1 calc R . . C4A C 0.5950(8) 0.9842(6) 1.0587(3) 0.058(2) Uani 1 1 d . . . H4A H 0.6517 1.0441 1.0654 0.069 Uiso 1 1 calc R . . C5A C 0.4801(7) 0.9844(5) 1.0664(3) 0.054(2) Uani 1 1 d . . . H5A H 0.4588 1.0443 1.0806 0.064 Uiso 1 1 calc R . . C6A C 0.3929(6) 0.8995(5) 1.0542(2) 0.0407(16) Uani 1 1 d . . . C7A C 0.2677(7) 0.9005(5) 1.0636(3) 0.060(2) Uani 1 1 d . . . H7A1 H 0.2439 0.8683 1.0949 0.090 Uiso 1 1 calc R . . H7A2 H 0.2200 0.8645 1.0334 0.090 Uiso 1 1 calc R . . H7A3 H 0.2572 0.9693 1.0686 0.090 Uiso 1 1 calc R . . C8A C 0.5838(6) 0.7128(5) 1.0091(3) 0.0504(18) Uani 1 1 d . . . H8A1 H 0.5651 0.6659 1.0351 0.076 Uiso 1 1 calc R . . H8A2 H 0.6679 0.7272 1.0043 0.076 Uiso 1 1 calc R . . H8A3 H 0.5435 0.6837 0.9758 0.076 Uiso 1 1 calc R . . C9A C 0.3122(5) 0.6621(4) 1.0537(2) 0.0303(14) Uani 1 1 d . . . C10A C 0.3514(6) 0.6813(5) 1.1110(2) 0.0380(15) Uani 1 1 d . . . H10D H 0.3946 0.7499 1.1188 0.057 Uiso 1 1 calc R . . H10E H 0.4016 0.6356 1.1183 0.057 Uiso 1 1 calc R . . H10F H 0.2831 0.6707 1.1329 0.057 Uiso 1 1 calc R . . C11A C 0.2359(5) 0.5656(4) 1.0358(2) 0.0276(13) Uani 1 1 d . . . C12A C 0.2137(6) 0.4879(5) 1.0656(2) 0.0394(16) Uani 1 1 d . . . H12A H 0.2436 0.4957 1.1005 0.047 Uiso 1 1 calc R . . C13A C 0.1473(6) 0.3981(5) 1.0439(2) 0.0464(18) Uani 1 1 d . . . H13A H 0.1296 0.3441 1.0643 0.056 Uiso 1 1 calc R . . C14A C 0.1071(5) 0.3869(4) 0.9930(2) 0.0367(15) Uani 1 1 d . . . H14A H 0.0626 0.3248 0.9778 0.044 Uiso 1 1 calc R . . C15A C 0.1320(5) 0.4676(4) 0.9637(2) 0.0272(13) Uani 1 1 d . . . C16A C 0.0929(5) 0.4523(4) 0.9075(2) 0.0270(13) Uani 1 1 d . . . C17A C 0.0017(5) 0.3744(4) 0.8905(2) 0.0316(14) Uani 1 1 d . . . H17A H -0.0397 0.3365 0.9154 0.038 Uiso 1 1 calc R . . C18A C -0.0312(5) 0.3501(5) 0.8377(2) 0.0378(15) Uani 1 1 d . . . H18A H -0.0944 0.2966 0.8270 0.045 Uiso 1 1 calc R . . C19A C 0.0295(5) 0.4052(4) 0.8011(2) 0.0293(14) Uani 1 1 d . . . H19A H 0.0095 0.3879 0.7650 0.035 Uiso 1 1 calc R . . C20A C 0.1179(5) 0.4842(4) 0.8166(2) 0.0241(12) Uani 1 1 d . . . C21A C 0.1519(5) 0.5109(4) 0.8703(2) 0.0247(13) Uani 1 1 d . . . C22A C 0.1782(5) 0.5438(4) 0.7763(2) 0.0231(12) Uani 1 1 d . . . C23A C 0.1160(5) 0.5643(4) 0.7337(2) 0.0268(13) Uani 1 1 d . . . H23A H 0.0336 0.5456 0.7318 0.032 Uiso 1 1 calc R . . C24A C 0.1748(5) 0.6120(4) 0.6940(2) 0.0291(14) Uani 1 1 d . . . H24A H 0.1329 0.6271 0.6653 0.035 Uiso 1 1 calc R . . C25A C 0.2946(5) 0.6373(4) 0.6968(2) 0.0261(13) Uani 1 1 d . . . H25A H 0.3365 0.6675 0.6694 0.031 Uiso 1 1 calc R . . C26A C 0.3532(5) 0.6177(4) 0.7406(2) 0.0255(13) Uani 1 1 d . . . C27A C 0.4811(5) 0.6377(4) 0.7465(2) 0.0242(12) Uani 1 1 d . . . C28A C 0.5521(5) 0.6594(5) 0.6993(2) 0.0342(15) Uani 1 1 d . . . H28D H 0.5457 0.7247 0.6896 0.051 Uiso 1 1 calc R . . H28E H 0.5233 0.6083 0.6701 0.051 Uiso 1 1 calc R . . H28F H 0.6337 0.6594 0.7074 0.051 Uiso 1 1 calc R . . C29A C 0.6452(5) 0.6313(5) 0.7995(2) 0.0313(14) Uani 1 1 d . . . C30A C 0.7234(5) 0.7184(5) 0.8203(2) 0.0381(16) Uani 1 1 d . . . C31A C 0.8388(6) 0.7111(6) 0.8300(2) 0.0463(18) Uani 1 1 d . . . H31A H 0.8938 0.7684 0.8442 0.056 Uiso 1 1 calc R . . C32A C 0.8731(6) 0.6224(7) 0.8194(3) 0.053(2) Uani 1 1 d . . . H32A H 0.9518 0.6194 0.8262 0.064 Uiso 1 1 calc R . . C33A C 0.7961(6) 0.5375(6) 0.7992(2) 0.0431(17) Uani 1 1 d . . . H33A H 0.8218 0.4768 0.7920 0.052 Uiso 1 1 calc R . . C34A C 0.6806(5) 0.5411(5) 0.7892(2) 0.0357(15) Uani 1 1 d . . . C35A C 0.5970(6) 0.4484(5) 0.7674(2) 0.0410(17) Uani 1 1 d . . . H35D H 0.6383 0.3936 0.7613 0.061 Uiso 1 1 calc R . . H35E H 0.5624 0.4592 0.7343 0.061 Uiso 1 1 calc R . . H35F H 0.5354 0.4316 0.7922 0.061 Uiso 1 1 calc R . . C36A C 0.6864(6) 0.8160(5) 0.8295(3) 0.0495(18) Uani 1 1 d . . . H36D H 0.7505 0.8664 0.8466 0.074 Uiso 1 1 calc R . . H36E H 0.6190 0.8094 0.8519 0.074 Uiso 1 1 calc R . . H36F H 0.6655 0.8361 0.7960 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0248(4) 0.0212(3) 0.0126(3) -0.0013(2) 0.0034(3) 0.0026(3) Zn2 0.0271(4) 0.0229(3) 0.0084(3) -0.0006(2) 0.0034(2) 0.0047(3) Cl1 0.0334(8) 0.0248(7) 0.0173(7) 0.0029(5) 0.0093(6) 0.0083(6) Cl2 0.0330(8) 0.0319(8) 0.0226(8) 0.0028(6) -0.0046(6) 0.0011(6) Cl3 0.0376(9) 0.0343(8) 0.0211(8) 0.0046(6) -0.0046(6) -0.0041(7) O1 0.029(2) 0.027(2) 0.0099(19) 0.0061(15) 0.0121(15) 0.0072(17) N1 0.023(2) 0.026(3) 0.014(2) 0.0045(19) 0.0053(19) 0.004(2) N2 0.022(2) 0.018(2) 0.016(2) 0.0009(18) -0.0008(19) -0.0007(19) N3 0.027(3) 0.027(3) 0.006(2) -0.0009(18) 0.0032(18) 0.007(2) N4 0.021(2) 0.024(2) 0.010(2) 0.0021(18) 0.0050(18) 0.0054(19) C1 0.033(3) 0.017(3) 0.019(3) 0.000(2) 0.009(2) 0.006(2) C2 0.033(3) 0.023(3) 0.014(3) -0.008(2) 0.002(2) 0.006(2) C3 0.036(4) 0.034(3) 0.023(3) -0.002(3) 0.008(3) 0.007(3) C4 0.053(4) 0.040(4) 0.014(3) 0.003(3) 0.019(3) 0.003(3) C5 0.050(4) 0.036(3) 0.013(3) 0.000(3) 0.004(3) 0.010(3) C6 0.043(4) 0.026(3) 0.018(3) -0.008(2) 0.001(3) 0.008(3) C7 0.043(4) 0.035(4) 0.032(4) 0.009(3) -0.003(3) 0.007(3) C8 0.037(4) 0.027(3) 0.025(3) 0.002(3) 0.004(3) 0.009(3) C9 0.032(3) 0.027(3) 0.010(3) 0.000(2) 0.002(2) 0.008(3) C10 0.046(4) 0.024(3) 0.022(3) -0.003(2) 0.002(3) 0.005(3) C11 0.025(3) 0.024(3) 0.015(3) -0.001(2) -0.002(2) 0.005(2) C12 0.029(3) 0.027(3) 0.024(3) 0.001(2) 0.002(3) 0.006(3) C13 0.027(3) 0.023(3) 0.036(4) 0.007(3) -0.003(3) -0.001(3) C14 0.026(3) 0.034(3) 0.022(3) 0.007(3) 0.003(2) 0.002(3) C15 0.021(3) 0.027(3) 0.016(3) 0.003(2) 0.000(2) 0.005(2) C16 0.024(3) 0.035(3) 0.009(3) 0.001(2) 0.002(2) 0.006(3) C17 0.036(4) 0.037(3) 0.021(3) 0.012(3) 0.007(3) 0.004(3) C18 0.045(4) 0.046(4) 0.017(3) 0.012(3) 0.018(3) 0.010(3) C19 0.036(4) 0.040(4) 0.011(3) 0.001(2) 0.013(2) 0.006(3) C20 0.025(3) 0.029(3) 0.006(3) 0.003(2) 0.004(2) 0.006(2) C21 0.023(3) 0.035(3) 0.009(3) 0.002(2) 0.004(2) 0.009(3) C22 0.021(3) 0.039(3) 0.012(3) 0.004(2) 0.011(2) 0.014(3) C23 0.032(3) 0.044(4) 0.006(3) 0.002(2) 0.009(2) 0.011(3) C24 0.036(3) 0.038(3) 0.004(3) -0.008(2) 0.003(2) 0.011(3) C25 0.030(3) 0.033(3) 0.015(3) -0.004(2) 0.007(2) 0.009(3) C26 0.019(3) 0.028(3) 0.014(3) 0.002(2) 0.005(2) 0.009(2) C27 0.018(3) 0.027(3) 0.018(3) 0.000(2) 0.005(2) 0.006(2) C28 0.040(4) 0.027(3) 0.019(3) 0.003(2) 0.002(3) 0.005(3) C29 0.028(3) 0.014(3) 0.013(3) -0.004(2) 0.002(2) 0.003(2) C30 0.030(3) 0.017(3) 0.016(3) -0.006(2) 0.006(2) 0.004(2) C31 0.051(4) 0.026(3) 0.022(3) -0.002(3) 0.013(3) 0.002(3) C32 0.064(5) 0.031(3) 0.017(3) 0.001(3) 0.003(3) 0.008(3) C33 0.056(4) 0.028(3) 0.019(3) -0.005(3) -0.015(3) 0.012(3) C34 0.032(3) 0.025(3) 0.020(3) -0.003(2) 0.001(2) 0.008(3) C35 0.029(3) 0.042(4) 0.040(4) -0.001(3) 0.003(3) 0.013(3) C36 0.026(3) 0.035(3) 0.037(4) 0.000(3) 0.010(3) 0.006(3) Zn1A 0.0372(4) 0.0299(4) 0.0128(3) -0.0025(3) 0.0060(3) 0.0042(3) Zn2A 0.0326(4) 0.0359(4) 0.0094(3) 0.0002(3) 0.0050(3) 0.0064(3) Cl1A 0.0430(9) 0.0353(8) 0.0254(8) -0.0074(6) 0.0140(7) -0.0060(7) Cl2A 0.0441(10) 0.0433(9) 0.0500(11) 0.0037(8) 0.0069(8) 0.0142(8) Cl3A 0.0750(13) 0.0590(11) 0.0249(9) 0.0145(8) 0.0088(8) 0.0323(10) O1A 0.035(2) 0.034(2) 0.010(2) -0.0027(16) 0.0051(17) -0.0051(19) N1A 0.038(3) 0.034(3) 0.016(3) -0.003(2) 0.006(2) 0.007(2) N2A 0.032(3) 0.031(3) 0.014(2) 0.005(2) 0.008(2) 0.006(2) N3A 0.034(3) 0.030(3) 0.013(2) -0.001(2) 0.004(2) 0.010(2) N4A 0.030(3) 0.036(3) 0.012(2) 0.000(2) 0.004(2) 0.006(2) C1A 0.047(4) 0.034(3) 0.011(3) -0.002(2) 0.000(3) -0.001(3) C2A 0.054(5) 0.046(4) 0.019(3) 0.002(3) -0.007(3) -0.005(3) C3A 0.048(4) 0.068(5) 0.034(4) 0.011(4) -0.005(3) -0.007(4) C4A 0.075(6) 0.046(5) 0.040(5) -0.003(4) -0.015(4) -0.012(4) C5A 0.082(6) 0.044(4) 0.031(4) -0.001(3) -0.003(4) 0.007(4) C6A 0.064(5) 0.039(4) 0.016(3) -0.004(3) -0.001(3) 0.006(3) C7A 0.081(6) 0.050(5) 0.046(5) -0.014(4) -0.008(4) 0.018(4) C8A 0.051(5) 0.060(5) 0.039(4) -0.001(4) 0.002(3) 0.011(4) C9A 0.037(4) 0.043(4) 0.012(3) -0.002(3) 0.007(3) 0.014(3) C10A 0.050(4) 0.046(4) 0.016(3) -0.003(3) 0.003(3) 0.007(3) C11A 0.030(3) 0.035(3) 0.014(3) -0.001(2) 0.012(2) 0.002(3) C12A 0.050(4) 0.045(4) 0.019(3) 0.005(3) 0.003(3) 0.002(3) C13A 0.064(5) 0.049(4) 0.023(4) 0.011(3) 0.005(3) 0.001(4) C14A 0.041(4) 0.035(4) 0.029(4) 0.003(3) 0.005(3) -0.004(3) C15A 0.028(3) 0.035(3) 0.018(3) -0.003(2) 0.009(2) 0.007(3) C16A 0.033(3) 0.027(3) 0.021(3) 0.000(2) 0.010(3) 0.009(3) C17A 0.033(3) 0.036(3) 0.025(3) 0.004(3) 0.009(3) 0.004(3) C18A 0.032(4) 0.046(4) 0.028(4) -0.003(3) 0.001(3) -0.005(3) C19A 0.034(3) 0.040(4) 0.010(3) -0.006(2) 0.002(2) 0.004(3) C20A 0.032(3) 0.026(3) 0.014(3) -0.001(2) 0.005(2) 0.006(3) C21A 0.028(3) 0.028(3) 0.017(3) 0.000(2) 0.009(2) 0.004(3) C22A 0.029(3) 0.033(3) 0.007(3) -0.003(2) 0.007(2) 0.007(3) C23A 0.031(3) 0.035(3) 0.014(3) -0.001(2) 0.001(2) 0.008(3) C24A 0.047(4) 0.032(3) 0.008(3) -0.001(2) 0.001(3) 0.010(3) C25A 0.039(4) 0.027(3) 0.011(3) 0.004(2) 0.001(2) 0.004(3) C26A 0.038(4) 0.028(3) 0.009(3) -0.001(2) 0.006(2) 0.005(3) C27A 0.037(3) 0.028(3) 0.007(3) -0.004(2) 0.005(2) 0.006(3) C28A 0.037(4) 0.052(4) 0.013(3) 0.009(3) 0.008(3) 0.005(3) C29A 0.029(3) 0.058(4) 0.010(3) 0.010(3) 0.013(2) 0.012(3) C30A 0.037(4) 0.062(4) 0.012(3) 0.009(3) 0.009(3) 0.002(3) C31A 0.040(4) 0.084(5) 0.014(3) 0.010(3) 0.009(3) 0.008(4) C32A 0.038(4) 0.112(7) 0.020(4) 0.026(4) 0.012(3) 0.030(5) C33A 0.047(4) 0.076(5) 0.015(3) 0.010(3) 0.013(3) 0.029(4) C34A 0.044(4) 0.063(4) 0.008(3) 0.009(3) 0.011(3) 0.026(3) C35A 0.053(4) 0.061(4) 0.017(3) 0.003(3) 0.009(3) 0.031(4) C36A 0.043(4) 0.054(5) 0.044(5) 0.001(3) 0.006(3) -0.002(4) _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 O1 2.017(3) . ? Zn1 N2 2.107(4) . ? Zn1 N1 2.120(4) . ? Zn1 Cl2 2.2372(16) . ? Zn1 Cl1 2.4610(16) . ? Zn2 O1 2.064(3) . ? Zn2 N3 2.123(4) . ? Zn2 N4 2.169(4) . ? Zn2 Cl3 2.2413(17) . ? Zn2 Cl1 2.3690(16) . ? O1 C21 1.328(6) . ? N1 C9 1.285(7) . ? N1 C1 1.437(6) . ? N2 C11 1.345(6) . ? N2 C15 1.352(6) . ? N3 C22 1.350(6) . ? N3 C26 1.356(6) . ? N4 C27 1.281(6) . ? N4 C29 1.458(6) . ? C1 C2 1.384(8) . ? C1 C6 1.405(8) . ? C2 C3 1.394(8) . ? C2 C8 1.506(7) . ? C3 C4 1.415(8) . ? C3 H3 0.9500 . ? C4 C5 1.374(8) . ? C4 H4 0.9500 . ? C5 C6 1.377(8) . ? C5 H5 0.9500 . ? C6 C7 1.499(8) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.496(7) . ? C9 C11 1.507(7) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.363(7) . ? C12 C13 1.396(8) . ? C12 H12 0.9500 . ? C13 C14 1.355(8) . ? C13 H13 0.9500 . ? C14 C15 1.406(7) . ? C14 H14 0.9500 . ? C15 C16 1.487(7) . ? C16 C17 1.412(7) . ? C16 C21 1.416(7) . ? C17 C18 1.375(8) . ? C17 H17 0.9500 . ? C18 C19 1.371(8) . ? C18 H18 0.9500 . ? C19 C20 1.417(7) . ? C19 H19 0.9500 . ? C20 C21 1.421(7) . ? C20 C22 1.466(7) . ? C22 C23 1.420(7) . ? C23 C24 1.365(8) . ? C23 H23 0.9500 . ? C24 C25 1.391(7) . ? C24 H24 0.9500 . ? C25 C26 1.378(7) . ? C25 H25 0.9500 . ? C26 C27 1.496(7) . ? C27 C28 1.504(7) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C34 1.385(7) . ? C29 C30 1.399(7) . ? C30 C31 1.410(8) . ? C30 C36 1.492(8) . ? C31 C32 1.348(9) . ? C31 H31 0.9500 . ? C32 C33 1.370(9) . ? C32 H32 0.9500 . ? C33 C34 1.409(8) . ? C33 H33 0.9500 . ? C34 C35 1.503(8) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? Zn1A O1A 1.996(4) . ? Zn1A N1A 2.110(5) . ? Zn1A N2A 2.130(4) . ? Zn1A Cl2A 2.2456(18) . ? Zn1A Cl1A 2.4827(17) . ? Zn2A O1A 2.063(4) . ? Zn2A N3A 2.135(5) . ? Zn2A N4A 2.145(4) . ? Zn2A Cl3A 2.2209(18) . ? Zn2A Cl1A 2.3511(17) . ? O1A C21A 1.314(6) . ? N1A C9A 1.271(7) . ? N1A C1A 1.439(7) . ? N2A C15A 1.337(7) . ? N2A C11A 1.383(7) . ? N3A C22A 1.348(7) . ? N3A C26A 1.352(7) . ? N4A C27A 1.286(7) . ? N4A C29A 1.429(7) . ? C1A C2A 1.393(9) . ? C1A C6A 1.398(8) . ? C2A C3A 1.404(9) . ? C2A C8A 1.508(9) . ? C3A C4A 1.389(10) . ? C3A H3A 0.9500 . ? C4A C5A 1.367(11) . ? C4A H4A 0.9500 . ? C5A C6A 1.396(9) . ? C5A H5A 0.9500 . ? C6A C7A 1.496(10) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A C11A 1.472(8) . ? C9A C10A 1.519(8) . ? C10A H10D 0.9800 . ? C10A H10E 0.9800 . ? C10A H10F 0.9800 . ? C11A C12A 1.372(8) . ? C12A C13A 1.381(9) . ? C12A H12A 0.9500 . ? C13A C14A 1.371(9) . ? C13A H13A 0.9500 . ? C14A C15A 1.401(8) . ? C14A H14A 0.9500 . ? C15A C16A 1.492(8) . ? C16A C17A 1.385(8) . ? C16A C21A 1.418(7) . ? C17A C18A 1.394(8) . ? C17A H17A 0.9500 . ? C18A C19A 1.389(8) . ? C18A H18A 0.9500 . ? C19A C20A 1.366(8) . ? C19A H19A 0.9500 . ? C20A C21A 1.424(7) . ? C20A C22A 1.492(7) . ? C22A C23A 1.400(7) . ? C23A C24A 1.390(7) . ? C23A H23A 0.9500 . ? C24A C25A 1.379(8) . ? C24A H24A 0.9500 . ? C25A C26A 1.396(7) . ? C25A H25A 0.9500 . ? C26A C27A 1.475(8) . ? C27A C28A 1.504(7) . ? C28A H28D 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C29A C34A 1.394(8) . ? C29A C30A 1.407(9) . ? C30A C31A 1.403(9) . ? C30A C36A 1.497(9) . ? C31A C32A 1.369(10) . ? C31A H31A 0.9500 . ? C32A C33A 1.375(10) . ? C32A H32A 0.9500 . ? C33A C34A 1.391(9) . ? C33A H33A 0.9500 . ? C34A C35A 1.499(9) . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 N2 83.90(16) . . ? O1 Zn1 N1 140.66(16) . . ? N2 Zn1 N1 77.96(17) . . ? O1 Zn1 Cl2 105.33(11) . . ? N2 Zn1 Cl2 107.75(12) . . ? N1 Zn1 Cl2 113.34(13) . . ? O1 Zn1 Cl1 80.25(10) . . ? N2 Zn1 Cl1 140.93(12) . . ? N1 Zn1 Cl1 92.29(12) . . ? Cl2 Zn1 Cl1 110.82(5) . . ? O1 Zn2 N3 83.92(15) . . ? O1 Zn2 N4 157.12(15) . . ? N3 Zn2 N4 77.25(16) . . ? O1 Zn2 Cl3 99.51(11) . . ? N3 Zn2 Cl3 125.34(13) . . ? N4 Zn2 Cl3 101.94(12) . . ? O1 Zn2 Cl1 81.61(10) . . ? N3 Zn2 Cl1 121.83(12) . . ? N4 Zn2 Cl1 97.29(11) . . ? Cl3 Zn2 Cl1 112.56(6) . . ? Zn2 Cl1 Zn1 87.50(5) . . ? C21 O1 Zn1 121.8(3) . . ? C21 O1 Zn2 127.8(3) . . ? Zn1 O1 Zn2 109.89(15) . . ? C9 N1 C1 120.4(4) . . ? C9 N1 Zn1 115.1(3) . . ? C1 N1 Zn1 124.4(3) . . ? C11 N2 C15 119.8(4) . . ? C11 N2 Zn1 114.1(3) . . ? C15 N2 Zn1 126.0(4) . . ? C22 N3 C26 119.1(4) . . ? C22 N3 Zn2 126.2(3) . . ? C26 N3 Zn2 113.5(3) . . ? C27 N4 C29 118.2(4) . . ? C27 N4 Zn2 114.6(3) . . ? C29 N4 Zn2 127.1(3) . . ? C2 C1 C6 122.6(5) . . ? C2 C1 N1 119.4(5) . . ? C6 C1 N1 117.8(5) . . ? C1 C2 C3 119.0(5) . . ? C1 C2 C8 121.2(5) . . ? C3 C2 C8 119.8(5) . . ? C2 C3 C4 119.1(6) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.9(5) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 122.4(6) . . ? C4 C5 H5 118.8 . . ? C6 C5 H5 118.8 . . ? C5 C6 C1 117.1(6) . . ? C5 C6 C7 121.9(5) . . ? C1 C6 C7 121.0(5) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 C8 H8A 109.5 . . ? C2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N1 C9 C10 124.5(5) . . ? N1 C9 C11 116.9(5) . . ? C10 C9 C11 118.6(5) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C12 123.7(5) . . ? N2 C11 C9 115.0(4) . . ? C12 C11 C9 121.2(5) . . ? C11 C12 C13 117.0(5) . . ? C11 C12 H12 121.5 . . ? C13 C12 H12 121.5 . . ? C14 C13 C12 120.0(5) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.8(5) . . ? C13 C14 H14 119.6 . . ? C15 C14 H14 119.6 . . ? N2 C15 C14 118.5(5) . . ? N2 C15 C16 119.9(5) . . ? C14 C15 C16 121.6(5) . . ? C17 C16 C21 118.9(5) . . ? C17 C16 C15 117.1(5) . . ? C21 C16 C15 123.9(5) . . ? C18 C17 C16 121.4(5) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C19 C18 C17 120.2(5) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C18 C19 C20 121.0(5) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 119.5 . . ? C19 C20 C21 119.0(5) . . ? C19 C20 C22 117.6(5) . . ? C21 C20 C22 123.5(4) . . ? O1 C21 C16 121.6(5) . . ? O1 C21 C20 119.3(5) . . ? C16 C21 C20 119.1(5) . . ? N3 C22 C23 119.5(5) . . ? N3 C22 C20 121.4(5) . . ? C23 C22 C20 119.0(5) . . ? C24 C23 C22 120.5(5) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 119.3(5) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C26 C25 C24 118.2(5) . . ? C26 C25 H25 120.9 . . ? C24 C25 H25 120.9 . . ? N3 C26 C25 123.2(5) . . ? N3 C26 C27 115.5(4) . . ? C25 C26 C27 121.2(5) . . ? N4 C27 C26 117.3(5) . . ? N4 C27 C28 125.8(5) . . ? C26 C27 C28 116.9(5) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C34 C29 C30 122.8(5) . . ? C34 C29 N4 118.7(5) . . ? C30 C29 N4 118.4(5) . . ? C29 C30 C31 116.3(5) . . ? C29 C30 C36 122.2(5) . . ? C31 C30 C36 121.4(5) . . ? C32 C31 C30 121.7(6) . . ? C32 C31 H31 119.1 . . ? C30 C31 H31 119.1 . . ? C31 C32 C33 121.1(6) . . ? C31 C32 H32 119.4 . . ? C33 C32 H32 119.4 . . ? C32 C33 C34 120.3(6) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C29 C34 C33 117.6(5) . . ? C29 C34 C35 122.1(5) . . ? C33 C34 C35 120.3(5) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O1A Zn1A N1A 141.99(17) . . ? O1A Zn1A N2A 82.94(16) . . ? N1A Zn1A N2A 78.10(18) . . ? O1A Zn1A Cl2A 107.00(13) . . ? N1A Zn1A Cl2A 110.70(14) . . ? N2A Zn1A Cl2A 113.16(13) . . ? O1A Zn1A Cl1A 78.47(11) . . ? N1A Zn1A Cl1A 94.91(14) . . ? N2A Zn1A Cl1A 139.15(13) . . ? Cl2A Zn1A Cl1A 106.99(7) . . ? O1A Zn2A N3A 82.05(16) . . ? O1A Zn2A N4A 156.24(16) . . ? N3A Zn2A N4A 76.88(17) . . ? O1A Zn2A Cl3A 98.13(12) . . ? N3A Zn2A Cl3A 129.18(13) . . ? N4A Zn2A Cl3A 103.63(13) . . ? O1A Zn2A Cl1A 80.40(11) . . ? N3A Zn2A Cl1A 116.38(13) . . ? N4A Zn2A Cl1A 99.18(13) . . ? Cl3A Zn2A Cl1A 113.66(7) . . ? Zn2A Cl1A Zn1A 85.43(5) . . ? C21A O1A Zn1A 127.6(3) . . ? C21A O1A Zn2A 122.3(3) . . ? Zn1A O1A Zn2A 107.84(17) . . ? C9A N1A C1A 119.7(5) . . ? C9A N1A Zn1A 115.1(4) . . ? C1A N1A Zn1A 125.1(4) . . ? C15A N2A C11A 119.4(5) . . ? C15A N2A Zn1A 128.1(4) . . ? C11A N2A Zn1A 112.3(4) . . ? C22A N3A C26A 120.7(5) . . ? C22A N3A Zn2A 125.0(3) . . ? C26A N3A Zn2A 111.5(4) . . ? C27A N4A C29A 122.0(5) . . ? C27A N4A Zn2A 114.2(4) . . ? C29A N4A Zn2A 123.2(3) . . ? C2A C1A C6A 123.3(6) . . ? C2A C1A N1A 117.0(5) . . ? C6A C1A N1A 119.6(6) . . ? C1A C2A C3A 116.9(7) . . ? C1A C2A C8A 123.0(6) . . ? C3A C2A C8A 119.9(7) . . ? C4A C3A C2A 121.2(7) . . ? C4A C3A H3A 119.4 . . ? C2A C3A H3A 119.4 . . ? C5A C4A C3A 119.5(7) . . ? C5A C4A H4A 120.3 . . ? C3A C4A H4A 120.3 . . ? C4A C5A C6A 122.3(7) . . ? C4A C5A H5A 118.9 . . ? C6A C5A H5A 118.9 . . ? C5A C6A C1A 116.7(7) . . ? C5A C6A C7A 121.6(6) . . ? C1A C6A C7A 121.6(6) . . ? C6A C7A H7A1 109.5 . . ? C6A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? C6A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? C2A C8A H8A1 109.5 . . ? C2A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C2A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? N1A C9A C11A 118.5(5) . . ? N1A C9A C10A 124.2(6) . . ? C11A C9A C10A 117.4(5) . . ? C9A C10A H10D 109.5 . . ? C9A C10A H10E 109.5 . . ? H10D C10A H10E 109.5 . . ? C9A C10A H10F 109.5 . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? C12A C11A N2A 121.3(5) . . ? C12A C11A C9A 123.4(5) . . ? N2A C11A C9A 115.1(5) . . ? C11A C12A C13A 119.0(6) . . ? C11A C12A H12A 120.5 . . ? C13A C12A H12A 120.5 . . ? C14A C13A C12A 120.0(6) . . ? C14A C13A H13A 120.0 . . ? C12A C13A H13A 120.0 . . ? C13A C14A C15A 119.5(6) . . ? C13A C14A H14A 120.3 . . ? C15A C14A H14A 120.3 . . ? N2A C15A C14A 120.8(5) . . ? N2A C15A C16A 120.6(5) . . ? C14A C15A C16A 118.6(5) . . ? C17A C16A C21A 118.8(5) . . ? C17A C16A C15A 119.4(5) . . ? C21A C16A C15A 121.7(5) . . ? C16A C17A C18A 122.0(5) . . ? C16A C17A H17A 119.0 . . ? C18A C17A H17A 119.0 . . ? C19A C18A C17A 119.1(6) . . ? C19A C18A H18A 120.4 . . ? C17A C18A H18A 120.4 . . ? C20A C19A C18A 120.5(5) . . ? C20A C19A H19A 119.7 . . ? C18A C19A H19A 119.7 . . ? C19A C20A C21A 121.2(5) . . ? C19A C20A C22A 118.9(5) . . ? C21A C20A C22A 119.9(5) . . ? O1A C21A C16A 122.9(5) . . ? O1A C21A C20A 118.8(5) . . ? C16A C21A C20A 118.3(5) . . ? N3A C22A C23A 119.7(5) . . ? N3A C22A C20A 119.4(5) . . ? C23A C22A C20A 120.8(5) . . ? C24A C23A C22A 120.0(5) . . ? C24A C23A H23A 120.0 . . ? C22A C23A H23A 120.0 . . ? C25A C24A C23A 119.3(5) . . ? C25A C24A H24A 120.3 . . ? C23A C24A H24A 120.3 . . ? C24A C25A C26A 118.8(5) . . ? C24A C25A H25A 120.6 . . ? C26A C25A H25A 120.6 . . ? N3A C26A C25A 121.3(5) . . ? N3A C26A C27A 115.3(5) . . ? C25A C26A C27A 123.3(5) . . ? N4A C27A C26A 117.3(5) . . ? N4A C27A C28A 124.0(5) . . ? C26A C27A C28A 118.6(5) . . ? C27A C28A H28D 109.5 . . ? C27A C28A H28E 109.5 . . ? H28D C28A H28E 109.5 . . ? C27A C28A H28F 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C34A C29A C30A 121.4(6) . . ? C34A C29A N4A 117.6(6) . . ? C30A C29A N4A 120.8(6) . . ? C31A C30A C29A 117.4(7) . . ? C31A C30A C36A 121.1(6) . . ? C29A C30A C36A 121.4(6) . . ? C32A C31A C30A 120.8(7) . . ? C32A C31A H31A 119.6 . . ? C30A C31A H31A 119.6 . . ? C31A C32A C33A 121.5(7) . . ? C31A C32A H32A 119.2 . . ? C33A C32A H32A 119.2 . . ? C32A C33A C34A 119.7(7) . . ? C32A C33A H33A 120.1 . . ? C34A C33A H33A 120.1 . . ? C33A C34A C29A 119.2(6) . . ? C33A C34A C35A 119.5(6) . . ? C29A C34A C35A 121.3(5) . . ? C34A C35A H35D 109.5 . . ? C34A C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? C34A C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? C30A C36A H36D 109.5 . . ? C30A C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? C30A C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 109.5 . . ? 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 Zn2 Cl1 Zn1 5.81(10) . . . . ? N3 Zn2 Cl1 Zn1 83.25(14) . . . . ? N4 Zn2 Cl1 Zn1 162.74(12) . . . . ? Cl3 Zn2 Cl1 Zn1 -91.06(6) . . . . ? O1 Zn1 Cl1 Zn2 -5.96(11) . . . . ? N2 Zn1 Cl1 Zn2 61.5(2) . . . . ? N1 Zn1 Cl1 Zn2 135.16(12) . . . . ? Cl2 Zn1 Cl1 Zn2 -108.77(6) . . . . ? N2 Zn1 O1 C21 50.8(4) . . . . ? N1 Zn1 O1 C21 113.3(4) . . . . ? Cl2 Zn1 O1 C21 -56.0(4) . . . . ? Cl1 Zn1 O1 C21 -165.0(4) . . . . ? N2 Zn1 O1 Zn2 -136.87(19) . . . . ? N1 Zn1 O1 Zn2 -74.3(3) . . . . ? Cl2 Zn1 O1 Zn2 116.36(14) . . . . ? Cl1 Zn1 O1 Zn2 7.28(13) . . . . ? N3 Zn2 O1 C21 40.7(4) . . . . ? N4 Zn2 O1 C21 75.3(6) . . . . ? Cl3 Zn2 O1 C21 -84.2(4) . . . . ? Cl1 Zn2 O1 C21 164.2(4) . . . . ? N3 Zn2 O1 Zn1 -131.03(19) . . . . ? N4 Zn2 O1 Zn1 -96.4(4) . . . . ? Cl3 Zn2 O1 Zn1 104.08(15) . . . . ? Cl1 Zn2 O1 Zn1 -7.53(13) . . . . ? O1 Zn1 N1 C9 -71.2(5) . . . . ? N2 Zn1 N1 C9 -6.8(4) . . . . ? Cl2 Zn1 N1 C9 97.5(4) . . . . ? Cl1 Zn1 N1 C9 -148.6(4) . . . . ? O1 Zn1 N1 C1 106.4(4) . . . . ? N2 Zn1 N1 C1 170.9(4) . . . . ? Cl2 Zn1 N1 C1 -84.8(4) . . . . ? Cl1 Zn1 N1 C1 29.1(4) . . . . ? O1 Zn1 N2 C11 153.3(4) . . . . ? N1 Zn1 N2 C11 8.4(4) . . . . ? Cl2 Zn1 N2 C11 -102.5(4) . . . . ? Cl1 Zn1 N2 C11 87.0(4) . . . . ? O1 Zn1 N2 C15 -30.4(4) . . . . ? N1 Zn1 N2 C15 -175.3(4) . . . . ? Cl2 Zn1 N2 C15 73.8(4) . . . . ? Cl1 Zn1 N2 C15 -96.7(4) . . . . ? O1 Zn2 N3 C22 -11.7(4) . . . . ? N4 Zn2 N3 C22 -178.6(5) . . . . ? Cl3 Zn2 N3 C22 85.7(4) . . . . ? Cl1 Zn2 N3 C22 -87.9(4) . . . . ? O1 Zn2 N3 C26 156.0(4) . . . . ? N4 Zn2 N3 C26 -11.0(3) . . . . ? Cl3 Zn2 N3 C26 -106.7(3) . . . . ? Cl1 Zn2 N3 C26 79.8(4) . . . . ? O1 Zn2 N4 C27 -30.5(6) . . . . ? N3 Zn2 N4 C27 4.8(4) . . . . ? Cl3 Zn2 N4 C27 128.8(4) . . . . ? Cl1 Zn2 N4 C27 -116.2(4) . . . . ? O1 Zn2 N4 C29 151.8(4) . . . . ? N3 Zn2 N4 C29 -172.8(4) . . . . ? Cl3 Zn2 N4 C29 -48.9(4) . . . . ? Cl1 Zn2 N4 C29 66.1(4) . . . . ? C9 N1 C1 C2 -101.8(6) . . . . ? Zn1 N1 C1 C2 80.6(6) . . . . ? C9 N1 C1 C6 82.6(6) . . . . ? Zn1 N1 C1 C6 -95.0(5) . . . . ? C6 C1 C2 C3 -0.9(8) . . . . ? N1 C1 C2 C3 -176.3(5) . . . . ? C6 C1 C2 C8 -177.8(5) . . . . ? N1 C1 C2 C8 6.8(8) . . . . ? C1 C2 C3 C4 1.7(8) . . . . ? C8 C2 C3 C4 178.6(5) . . . . ? C2 C3 C4 C5 -1.0(9) . . . . ? C3 C4 C5 C6 -0.4(9) . . . . ? C4 C5 C6 C1 1.2(8) . . . . ? C4 C5 C6 C7 -178.5(6) . . . . ? C2 C1 C6 C5 -0.5(8) . . . . ? N1 C1 C6 C5 174.9(5) . . . . ? C2 C1 C6 C7 179.2(5) . . . . ? N1 C1 C6 C7 -5.4(8) . . . . ? C1 N1 C9 C10 4.3(8) . . . . ? Zn1 N1 C9 C10 -177.9(4) . . . . ? C1 N1 C9 C11 -173.5(4) . . . . ? Zn1 N1 C9 C11 4.2(6) . . . . ? C15 N2 C11 C12 -2.9(8) . . . . ? Zn1 N2 C11 C12 173.7(4) . . . . ? C15 N2 C11 C9 174.6(4) . . . . ? Zn1 N2 C11 C9 -8.8(6) . . . . ? N1 C9 C11 N2 3.1(7) . . . . ? C10 C9 C11 N2 -174.8(5) . . . . ? N1 C9 C11 C12 -179.3(5) . . . . ? C10 C9 C11 C12 2.8(8) . . . . ? N2 C11 C12 C13 2.6(8) . . . . ? C9 C11 C12 C13 -174.8(5) . . . . ? C11 C12 C13 C14 0.8(8) . . . . ? C12 C13 C14 C15 -3.9(8) . . . . ? C11 N2 C15 C14 -0.3(7) . . . . ? Zn1 N2 C15 C14 -176.4(4) . . . . ? C11 N2 C15 C16 179.3(5) . . . . ? Zn1 N2 C15 C16 3.1(7) . . . . ? C13 C14 C15 N2 3.7(8) . . . . ? C13 C14 C15 C16 -175.9(5) . . . . ? N2 C15 C16 C17 -162.1(5) . . . . ? C14 C15 C16 C17 17.4(8) . . . . ? N2 C15 C16 C21 21.8(8) . . . . ? C14 C15 C16 C21 -158.6(5) . . . . ? C21 C16 C17 C18 0.2(8) . . . . ? C15 C16 C17 C18 -176.1(5) . . . . ? C16 C17 C18 C19 -2.4(9) . . . . ? C17 C18 C19 C20 -0.5(9) . . . . ? C18 C19 C20 C21 5.5(8) . . . . ? C18 C19 C20 C22 -173.4(5) . . . . ? Zn1 O1 C21 C16 -44.6(6) . . . . ? Zn2 O1 C21 C16 144.5(4) . . . . ? Zn1 O1 C21 C20 133.8(4) . . . . ? Zn2 O1 C21 C20 -37.1(7) . . . . ? C17 C16 C21 O1 -176.7(5) . . . . ? C15 C16 C21 O1 -0.7(8) . . . . ? C17 C16 C21 C20 4.9(8) . . . . ? C15 C16 C21 C20 -179.1(5) . . . . ? C19 C20 C21 O1 173.9(5) . . . . ? C22 C20 C21 O1 -7.2(8) . . . . ? C19 C20 C21 C16 -7.6(8) . . . . ? C22 C20 C21 C16 171.2(5) . . . . ? C26 N3 C22 C23 -4.2(7) . . . . ? Zn2 N3 C22 C23 162.9(4) . . . . ? C26 N3 C22 C20 174.7(5) . . . . ? Zn2 N3 C22 C20 -18.3(7) . . . . ? C19 C20 C22 N3 -145.7(5) . . . . ? C21 C20 C22 N3 35.4(8) . . . . ? C19 C20 C22 C23 33.1(7) . . . . ? C21 C20 C22 C23 -145.8(5) . . . . ? N3 C22 C23 C24 3.1(8) . . . . ? C20 C22 C23 C24 -175.8(5) . . . . ? C22 C23 C24 C25 0.0(8) . . . . ? C23 C24 C25 C26 -1.8(8) . . . . ? C22 N3 C26 C25 2.4(8) . . . . ? Zn2 N3 C26 C25 -166.3(4) . . . . ? C22 N3 C26 C27 -176.1(4) . . . . ? Zn2 N3 C26 C27 15.3(5) . . . . ? C24 C25 C26 N3 0.7(8) . . . . ? C24 C25 C26 C27 179.0(5) . . . . ? C29 N4 C27 C26 179.6(4) . . . . ? Zn2 N4 C27 C26 1.7(6) . . . . ? C29 N4 C27 C28 1.4(8) . . . . ? Zn2 N4 C27 C28 -176.5(4) . . . . ? N3 C26 C27 N4 -11.6(7) . . . . ? C25 C26 C27 N4 169.9(5) . . . . ? N3 C26 C27 C28 166.8(4) . . . . ? C25 C26 C27 C28 -11.7(7) . . . . ? C27 N4 C29 C34 -91.7(6) . . . . ? Zn2 N4 C29 C34 85.9(5) . . . . ? C27 N4 C29 C30 86.1(6) . . . . ? Zn2 N4 C29 C30 -96.3(5) . . . . ? C34 C29 C30 C31 -2.4(7) . . . . ? N4 C29 C30 C31 179.9(4) . . . . ? C34 C29 C30 C36 175.7(5) . . . . ? N4 C29 C30 C36 -2.0(7) . . . . ? C29 C30 C31 C32 -0.3(8) . . . . ? C36 C30 C31 C32 -178.5(5) . . . . ? C30 C31 C32 C33 1.8(9) . . . . ? C31 C32 C33 C34 -0.7(9) . . . . ? C30 C29 C34 C33 3.5(8) . . . . ? N4 C29 C34 C33 -178.8(4) . . . . ? C30 C29 C34 C35 -174.1(5) . . . . ? N4 C29 C34 C35 3.6(8) . . . . ? C32 C33 C34 C29 -1.9(8) . . . . ? C32 C33 C34 C35 175.8(5) . . . . ? O1A Zn2A Cl1A Zn1A 18.40(11) . . . . ? N3A Zn2A Cl1A Zn1A 94.49(15) . . . . ? N4A Zn2A Cl1A Zn1A 174.32(13) . . . . ? Cl3A Zn2A Cl1A Zn1A -76.33(8) . . . . ? O1A Zn1A Cl1A Zn2A -19.17(12) . . . . ? N1A Zn1A Cl1A Zn2A 122.97(13) . . . . ? N2A Zn1A Cl1A Zn2A 45.5(2) . . . . ? Cl2A Zn1A Cl1A Zn2A -123.63(7) . . . . ? N1A Zn1A O1A C21A 103.0(5) . . . . ? N2A Zn1A O1A C21A 42.7(4) . . . . ? Cl2A Zn1A O1A C21A -69.4(4) . . . . ? Cl1A Zn1A O1A C21A -173.9(4) . . . . ? N1A Zn1A O1A Zn2A -60.1(3) . . . . ? N2A Zn1A O1A Zn2A -120.4(2) . . . . ? Cl2A Zn1A O1A Zn2A 127.53(14) . . . . ? Cl1A Zn1A O1A Zn2A 23.08(13) . . . . ? N3A Zn2A O1A C21A 52.9(4) . . . . ? N4A Zn2A O1A C21A 80.6(6) . . . . ? Cl3A Zn2A O1A C21A -75.7(4) . . . . ? Cl1A Zn2A O1A C21A 171.5(4) . . . . ? N3A Zn2A O1A Zn1A -142.9(2) . . . . ? N4A Zn2A O1A Zn1A -115.3(4) . . . . ? Cl3A Zn2A O1A Zn1A 88.48(16) . . . . ? Cl1A Zn2A O1A Zn1A -24.29(14) . . . . ? O1A Zn1A N1A C9A -70.3(5) . . . . ? N2A Zn1A N1A C9A -8.6(4) . . . . ? Cl2A Zn1A N1A C9A 101.9(4) . . . . ? Cl1A Zn1A N1A C9A -147.8(4) . . . . ? O1A Zn1A N1A C1A 113.6(5) . . . . ? N2A Zn1A N1A C1A 175.4(5) . . . . ? Cl2A Zn1A N1A C1A -74.2(5) . . . . ? Cl1A Zn1A N1A C1A 36.1(5) . . . . ? O1A Zn1A N2A C15A -23.5(5) . . . . ? N1A Zn1A N2A C15A -170.4(5) . . . . ? Cl2A Zn1A N2A C15A 82.0(5) . . . . ? Cl1A Zn1A N2A C15A -86.7(5) . . . . ? O1A Zn1A N2A C11A 151.3(4) . . . . ? N1A Zn1A N2A C11A 4.4(4) . . . . ? Cl2A Zn1A N2A C11A -103.2(4) . . . . ? Cl1A Zn1A N2A C11A 88.1(4) . . . . ? O1A Zn2A N3A C22A -11.2(4) . . . . ? N4A Zn2A N3A C22A 179.8(5) . . . . ? Cl3A Zn2A N3A C22A 82.8(4) . . . . ? Cl1A Zn2A N3A C22A -86.3(4) . . . . ? O1A Zn2A N3A C26A 150.1(4) . . . . ? N4A Zn2A N3A C26A -18.8(4) . . . . ? Cl3A Zn2A N3A C26A -115.9(3) . . . . ? Cl1A Zn2A N3A C26A 75.0(4) . . . . ? O1A Zn2A N4A C27A -16.3(7) . . . . ? N3A Zn2A N4A C27A 11.8(4) . . . . ? Cl3A Zn2A N4A C27A 139.5(4) . . . . ? Cl1A Zn2A N4A C27A -103.3(4) . . . . ? O1A Zn2A N4A C29A 172.0(4) . . . . ? N3A Zn2A N4A C29A -159.8(5) . . . . ? Cl3A Zn2A N4A C29A -32.2(5) . . . . ? Cl1A Zn2A N4A C29A 85.0(4) . . . . ? C9A N1A C1A C2A 90.5(7) . . . . ? Zn1A N1A C1A C2A -93.6(6) . . . . ? C9A N1A C1A C6A -92.1(7) . . . . ? Zn1A N1A C1A C6A 83.8(6) . . . . ? C6A C1A C2A C3A 1.3(9) . . . . ? N1A C1A C2A C3A 178.7(5) . . . . ? C6A C1A C2A C8A 177.8(6) . . . . ? N1A C1A C2A C8A -4.9(8) . . . . ? C1A C2A C3A C4A -3.0(9) . . . . ? C8A C2A C3A C4A -179.6(6) . . . . ? C2A C3A C4A C5A 4.4(11) . . . . ? C3A C4A C5A C6A -4.0(11) . . . . ? C4A C5A C6A C1A 2.2(10) . . . . ? C4A C5A C6A C7A 179.1(7) . . . . ? C2A C1A C6A C5A -0.9(9) . . . . ? N1A C1A C6A C5A -178.2(5) . . . . ? C2A C1A C6A C7A -177.8(6) . . . . ? N1A C1A C6A C7A 4.9(9) . . . . ? C1A N1A C9A C11A -172.6(5) . . . . ? Zn1A N1A C9A C11A 11.1(7) . . . . ? C1A N1A C9A C10A 5.6(9) . . . . ? Zn1A N1A C9A C10A -170.7(4) . . . . ? C15A N2A C11A C12A -0.3(8) . . . . ? Zn1A N2A C11A C12A -175.6(5) . . . . ? C15A N2A C11A C9A 174.8(5) . . . . ? Zn1A N2A C11A C9A -0.5(6) . . . . ? N1A C9A C11A C12A 167.8(6) . . . . ? C10A C9A C11A C12A -10.5(9) . . . . ? N1A C9A C11A N2A -7.2(8) . . . . ? C10A C9A C11A N2A 174.6(5) . . . . ? N2A C11A C12A C13A -0.9(9) . . . . ? C9A C11A C12A C13A -175.6(6) . . . . ? C11A C12A C13A C14A 1.6(10) . . . . ? C12A C13A C14A C15A -1.2(10) . . . . ? C11A N2A C15A C14A 0.7(8) . . . . ? Zn1A N2A C15A C14A 175.2(4) . . . . ? C11A N2A C15A C16A -176.0(5) . . . . ? Zn1A N2A C15A C16A -1.5(8) . . . . ? C13A C14A C15A N2A 0.0(9) . . . . ? C13A C14A C15A C16A 176.8(6) . . . . ? N2A C15A C16A C17A -160.7(5) . . . . ? C14A C15A C16A C17A 22.5(8) . . . . ? N2A C15A C16A C21A 23.8(8) . . . . ? C14A C15A C16A C21A -152.9(5) . . . . ? C21A C16A C17A C18A 2.1(9) . . . . ? C15A C16A C17A C18A -173.4(5) . . . . ? C16A C17A C18A C19A 0.3(9) . . . . ? C17A C18A C19A C20A -2.1(9) . . . . ? C18A C19A C20A C21A 1.4(9) . . . . ? C18A C19A C20A C22A -177.8(5) . . . . ? Zn1A O1A C21A C16A -36.0(7) . . . . ? Zn2A O1A C21A C16A 124.9(5) . . . . ? Zn1A O1A C21A C20A 145.2(4) . . . . ? Zn2A O1A C21A C20A -53.9(6) . . . . ? C17A C16A C21A O1A 178.4(5) . . . . ? C15A C16A C21A O1A -6.2(8) . . . . ? C17A C16A C21A C20A -2.8(8) . . . . ? C15A C16A C21A C20A 172.6(5) . . . . ? C19A C20A C21A O1A 180.0(5) . . . . ? C22A C20A C21A O1A -0.9(8) . . . . ? C19A C20A C21A C16A 1.1(8) . . . . ? C22A C20A C21A C16A -179.8(5) . . . . ? C26A N3A C22A C23A -3.7(8) . . . . ? Zn2A N3A C22A C23A 156.0(4) . . . . ? C26A N3A C22A C20A 172.5(5) . . . . ? Zn2A N3A C22A C20A -27.8(7) . . . . ? C19A C20A C22A N3A -137.9(5) . . . . ? C21A C20A C22A N3A 43.0(7) . . . . ? C19A C20A C22A C23A 38.3(8) . . . . ? C21A C20A C22A C23A -140.9(5) . . . . ? N3A C22A C23A C24A 2.1(8) . . . . ? C20A C22A C23A C24A -174.1(5) . . . . ? C22A C23A C24A C25A 1.1(8) . . . . ? C23A C24A C25A C26A -2.6(8) . . . . ? C22A N3A C26A C25A 2.2(8) . . . . ? Zn2A N3A C26A C25A -160.1(4) . . . . ? C22A N3A C26A C27A -174.4(5) . . . . ? Zn2A N3A C26A C27A 23.4(6) . . . . ? C24A C25A C26A N3A 1.0(8) . . . . ? C24A C25A C26A C27A 177.3(5) . . . . ? C29A N4A C27A C26A 168.6(5) . . . . ? Zn2A N4A C27A C26A -3.2(6) . . . . ? C29A N4A C27A C28A -8.2(9) . . . . ? Zn2A N4A C27A C28A -180.0(4) . . . . ? N3A C26A C27A N4A -14.0(7) . . . . ? C25A C26A C27A N4A 169.5(5) . . . . ? N3A C26A C27A C28A 163.0(5) . . . . ? C25A C26A C27A C28A -13.5(8) . . . . ? C27A N4A C29A C34A -84.5(7) . . . . ? Zn2A N4A C29A C34A 86.5(5) . . . . ? C27A N4A C29A C30A 99.7(7) . . . . ? Zn2A N4A C29A C30A -89.3(6) . . . . ? C34A C29A C30A C31A 0.4(8) . . . . ? N4A C29A C30A C31A 176.0(5) . . . . ? C34A C29A C30A C36A 177.7(5) . . . . ? N4A C29A C30A C36A -6.7(8) . . . . ? C29A C30A C31A C32A 0.2(9) . . . . ? C36A C30A C31A C32A -177.1(6) . . . . ? C30A C31A C32A C33A -0.3(9) . . . . ? C31A C32A C33A C34A -0.1(9) . . . . ? C32A C33A C34A C29A 0.7(8) . . . . ? C32A C33A C34A C35A -179.8(5) . . . . ? C30A C29A C34A C33A -0.8(8) . . . . ? N4A C29A C34A C33A -176.6(5) . . . . ? C30A C29A C34A C35A 179.7(5) . . . . ? N4A C29A C34A C35A 3.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.798 _refine_diff_density_min -1.164 _refine_diff_density_rms 0.132 # Attachment '06059.cif' data_06059 _database_code_depnum_ccdc_archive 'CCDC 651132' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C37 H35.5 B0.50 F2 N2 O2.50 Zn)2( C H Cl3)' _chemical_formula_sum 'C39 H37.50 B0.50 Cl6 F2 N2 O2.50 Zn' _chemical_formula_weight 895.68 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.694(5) _cell_length_b 31.326(9) _cell_length_c 16.280(5) _cell_angle_alpha 90.00 _cell_angle_beta 99.124(7) _cell_angle_gamma 90.00 _cell_volume 8406(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 581 _cell_measurement_theta_min 2.309 _cell_measurement_theta_max 19.833 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 1.011 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.224 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ; absorption correction based on 3537 reflections(SADABS);Rint 0.0992 before correction and 0.0609 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30280 _diffrn_reflns_av_R_equivalents 0.1789 _diffrn_reflns_av_sigmaI/netI 0.2230 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7414 _reflns_number_gt 2964 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Disordered CHCl3 was omitted using the SQUEEZE option of PLATON. The solvent accessible voids are 2706 A3 with an estimated 935e/cell to be added. Sixteen solvent CHCl3 molecules/unit cell accounting for 928e were included in the formula, FWt, (000) and density calculations. PLATON Reference:Spek, A.L. (1990), Acta Cryst. A46, C-34. 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^)+(0.0672P)^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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7414 _refine_ls_number_parameters 427 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1779 _refine_ls_R_factor_gt 0.0778 _refine_ls_wR_factor_ref 0.1823 _refine_ls_wR_factor_gt 0.1521 _refine_ls_goodness_of_fit_ref 0.816 _refine_ls_restrained_S_all 0.816 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.46672(4) 0.86862(2) 0.85606(5) 0.0448(2) Uani 1 1 d . . . O1 O 0.5000 0.89285(18) 0.7500 0.0448(16) Uani 1 2 d S . . O2 O 0.5514(2) 0.82361(13) 0.8709(2) 0.0469(11) Uani 1 1 d . . . O3 O 0.5317(2) 0.90882(13) 0.9322(3) 0.0514(12) Uani 1 1 d . . . N1 N 0.3796(3) 0.83297(17) 0.9046(3) 0.0516(15) Uani 1 1 d . . . N2 N 0.3584(3) 0.90142(19) 0.8137(3) 0.0498(14) Uani 1 1 d . . . C1 C 0.5000 0.9349(3) 0.7500 0.048(2) Uani 1 2 d S . . C2 C 0.4295(4) 0.9589(2) 0.7587(4) 0.0465(17) Uani 1 1 d . . . C3 C 0.4302(4) 1.0042(2) 0.7595(4) 0.062(2) Uani 1 1 d . . . H3 H 0.3825 1.0193 0.7666 0.075 Uiso 1 1 calc R . . C4 C 0.5000 1.0265(4) 0.7500 0.071(3) Uani 1 2 d S . . H4 H 0.5000 1.0568 0.7500 0.085 Uiso 1 2 calc SR . . C5 C 0.3538(4) 0.9372(2) 0.7682(4) 0.0538(19) Uani 1 1 d . . . C6 C 0.2772(4) 0.9533(2) 0.7319(5) 0.068(2) Uani 1 1 d . . . H6 H 0.2730 0.9787 0.6995 0.081 Uiso 1 1 calc R . . C7 C 0.2085(5) 0.9312(3) 0.7447(5) 0.078(3) Uani 1 1 d . . . H7 H 0.1566 0.9408 0.7189 0.094 Uiso 1 1 calc R . . C8 C 0.2145(4) 0.8953(2) 0.7945(4) 0.062(2) Uani 1 1 d . . . H8 H 0.1673 0.8811 0.8062 0.074 Uiso 1 1 calc R . . C9 C 0.2907(4) 0.8808(2) 0.8267(4) 0.0458(17) Uani 1 1 d . . . C10 C 0.3045(4) 0.8436(2) 0.8841(4) 0.0532(19) Uani 1 1 d . . . C11 C 0.2333(4) 0.8223(2) 0.9120(5) 0.075(2) Uani 1 1 d . . . H11A H 0.2050 0.8047 0.8666 0.113 Uiso 1 1 calc R . . H11B H 0.1962 0.8440 0.9274 0.113 Uiso 1 1 calc R . . H11C H 0.2521 0.8041 0.9602 0.113 Uiso 1 1 calc R . . C12 C 0.4021(4) 0.7986(2) 0.9679(4) 0.0539(19) Uani 1 1 d . . . C13 C 0.4354(4) 0.8122(3) 1.0481(4) 0.058(2) Uani 1 1 d . . . C14 C 0.4603(4) 0.7814(3) 1.1051(5) 0.074(2) Uani 1 1 d . . . H14 H 0.4831 0.7896 1.1601 0.089 Uiso 1 1 calc R . . C15 C 0.4533(4) 0.7389(3) 1.0856(5) 0.077(3) Uani 1 1 d . . . H15 H 0.4694 0.7181 1.1274 0.093 Uiso 1 1 calc R . . C16 C 0.4232(4) 0.7263(2) 1.0058(5) 0.068(2) Uani 1 1 d . . . H16 H 0.4214 0.6968 0.9922 0.082 Uiso 1 1 calc R . . C17 C 0.3953(4) 0.7563(2) 0.9445(5) 0.0517(18) Uani 1 1 d . . . C18 C 0.5269(4) 0.8710(3) 1.1183(4) 0.087(3) Uani 1 1 d . . . H18A H 0.5372 0.8557 1.1713 0.131 Uiso 1 1 calc R . . H18B H 0.5294 0.9018 1.1287 0.131 Uiso 1 1 calc R . . H18C H 0.5680 0.8631 1.0842 0.131 Uiso 1 1 calc R . . C19 C 0.4418(4) 0.8591(2) 1.0716(4) 0.064(2) Uani 1 1 d . . . H19 H 0.4333 0.8757 1.0186 0.076 Uiso 1 1 calc R . . C20 C 0.3750(4) 0.8722(3) 1.1200(5) 0.094(3) Uani 1 1 d . . . H20A H 0.3220 0.8672 1.0858 0.141 Uiso 1 1 calc R . . H20B H 0.3806 0.9026 1.1341 0.141 Uiso 1 1 calc R . . H20C H 0.3792 0.8553 1.1712 0.141 Uiso 1 1 calc R . . C21 C 0.3611(4) 0.7412(2) 0.8561(5) 0.063(2) Uani 1 1 d . . . H21 H 0.3395 0.7669 0.8235 0.075 Uiso 1 1 calc R . . C22 C 0.2910(5) 0.7097(3) 0.8545(5) 0.089(3) Uani 1 1 d . . . H22A H 0.2702 0.7018 0.7968 0.133 Uiso 1 1 calc R . . H22B H 0.2475 0.7230 0.8795 0.133 Uiso 1 1 calc R . . H22C H 0.3102 0.6841 0.8861 0.133 Uiso 1 1 calc R . . C23 C 0.4285(5) 0.7232(3) 0.8151(5) 0.096(3) Uani 1 1 d . . . H23A H 0.4713 0.7446 0.8158 0.143 Uiso 1 1 calc R . . H23B H 0.4071 0.7155 0.7575 0.143 Uiso 1 1 calc R . . H23C H 0.4508 0.6977 0.8454 0.143 Uiso 1 1 calc R . . C24 C 0.6099(4) 0.9083(2) 0.9389(4) 0.0451(17) Uani 1 1 d . . . C25 C 0.6568(4) 0.8738(2) 0.9238(4) 0.0508(17) Uani 1 1 d . . . H25 H 0.7140 0.8770 0.9365 0.061 Uiso 1 1 calc R . . C26 C 0.6267(4) 0.8337(2) 0.8907(4) 0.0465(18) Uani 1 1 d . . . C27 C 0.6851(4) 0.7982(2) 0.8864(4) 0.0489(18) Uani 1 1 d . . . C28 C 0.6631(4) 0.7567(2) 0.9020(4) 0.064(2) Uani 1 1 d . . . H28 H 0.6104 0.7511 0.9144 0.077 Uiso 1 1 calc R . . C29 C 0.7175(5) 0.7228(2) 0.8996(5) 0.077(2) Uani 1 1 d . . . H29 H 0.7032 0.6946 0.9133 0.093 Uiso 1 1 calc R . . C30 C 0.7917(5) 0.7309(3) 0.8772(5) 0.084(3) Uani 1 1 d . . . H30 H 0.8282 0.7080 0.8733 0.101 Uiso 1 1 calc R . . C31 C 0.8138(4) 0.7718(3) 0.8602(5) 0.075(2) Uani 1 1 d . . . H31 H 0.8658 0.7769 0.8453 0.091 Uiso 1 1 calc R . . C32 C 0.7614(4) 0.8058(2) 0.8645(4) 0.059(2) Uani 1 1 d . . . H32 H 0.7772 0.8340 0.8526 0.071 Uiso 1 1 calc R . . C33 C 0.6492(4) 0.9483(2) 0.9745(4) 0.0541(19) Uani 1 1 d . . . C34 C 0.7324(5) 0.9543(3) 0.9950(6) 0.102(3) Uani 1 1 d . . . H34 H 0.7680 0.9312 0.9902 0.123 Uiso 1 1 calc R . . C35 C 0.7642(5) 0.9935(3) 1.0223(6) 0.112(4) Uani 1 1 d . . . H35 H 0.8214 0.9967 1.0350 0.135 Uiso 1 1 calc R . . C36 C 0.7168(5) 1.0266(3) 1.0312(5) 0.088(3) Uani 1 1 d . . . H36 H 0.7392 1.0533 1.0509 0.106 Uiso 1 1 calc R . . C37 C 0.6360(5) 1.0213(3) 1.0115(6) 0.112(4) Uani 1 1 d . . . H37 H 0.6014 1.0448 1.0177 0.134 Uiso 1 1 calc R . . C38 C 0.6022(4) 0.9835(3) 0.9829(5) 0.083(3) Uani 1 1 d . . . H38 H 0.5449 0.9815 0.9684 0.100 Uiso 1 1 calc R . . B1 B 0.5000 0.6437(5) 0.2500 0.085(5) Uani 1 2 d S . . F1 F 0.5000 0.6010(2) 0.2500 0.141(3) Uani 1 2 d S . . F2 F 0.5474(5) 0.6459(3) 0.3339(6) 0.098(3) Uani 0.50 1 d P . . F3 F 0.5565(8) 0.6533(5) 0.1944(8) 0.099(4) Uani 0.50 1 d P . . F4 F 0.4408(7) 0.6704(3) 0.2458(9) 0.089(4) Uani 0.50 1 d P . . 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 0.0321(4) 0.0457(5) 0.0541(5) -0.0029(5) -0.0010(3) 0.0016(4) O1 0.038(3) 0.021(3) 0.070(4) 0.000 -0.008(3) 0.000 O2 0.039(3) 0.041(3) 0.060(3) 0.007(2) 0.005(2) 0.002(2) O3 0.028(2) 0.059(3) 0.064(3) -0.014(2) -0.003(2) 0.007(2) N1 0.030(3) 0.058(4) 0.066(4) -0.003(3) 0.005(3) -0.001(3) N2 0.031(3) 0.058(4) 0.057(4) -0.006(3) -0.001(3) 0.004(3) C1 0.034(5) 0.052(7) 0.054(6) 0.000 -0.006(5) 0.000 C2 0.049(4) 0.035(4) 0.052(4) 0.011(3) -0.003(3) 0.000(3) C3 0.064(5) 0.057(5) 0.062(5) 0.011(4) -0.003(4) 0.019(4) C4 0.062(7) 0.056(8) 0.091(9) 0.000 0.005(7) 0.000 C5 0.047(4) 0.042(5) 0.070(5) -0.002(4) -0.002(4) 0.017(4) C6 0.054(5) 0.052(5) 0.088(6) -0.010(4) -0.017(4) 0.018(4) C7 0.043(5) 0.067(6) 0.112(7) -0.004(5) -0.027(5) 0.006(4) C8 0.034(4) 0.066(5) 0.081(6) -0.003(5) -0.006(4) 0.016(4) C9 0.037(4) 0.037(4) 0.060(5) -0.003(3) -0.002(3) 0.001(3) C10 0.038(4) 0.067(5) 0.056(5) -0.013(4) 0.010(4) 0.003(4) C11 0.030(4) 0.093(6) 0.101(6) 0.007(5) 0.005(4) 0.001(4) C12 0.033(4) 0.070(6) 0.059(5) 0.016(4) 0.006(3) -0.003(4) C13 0.036(4) 0.083(6) 0.049(5) 0.002(4) -0.011(4) -0.006(4) C14 0.061(5) 0.088(7) 0.067(6) 0.015(5) -0.013(4) -0.014(5) C15 0.053(5) 0.095(8) 0.079(7) 0.035(6) -0.001(5) 0.000(5) C16 0.058(5) 0.054(5) 0.090(7) 0.022(5) 0.005(5) -0.007(4) C17 0.041(4) 0.046(5) 0.072(5) 0.002(4) 0.021(4) -0.007(4) C18 0.078(6) 0.109(7) 0.067(5) -0.019(5) -0.009(4) -0.038(6) C19 0.051(4) 0.079(6) 0.060(5) -0.020(4) 0.007(4) -0.011(4) C20 0.075(6) 0.137(8) 0.078(6) -0.037(6) 0.033(5) -0.012(6) C21 0.067(5) 0.050(5) 0.066(5) -0.003(4) -0.003(4) -0.011(4) C22 0.081(6) 0.086(7) 0.095(7) -0.010(5) 0.002(5) -0.024(5) C23 0.078(6) 0.136(9) 0.075(6) -0.018(6) 0.019(5) -0.019(6) C24 0.049(4) 0.037(4) 0.050(4) -0.007(3) 0.008(3) -0.004(3) C25 0.035(4) 0.049(5) 0.064(5) -0.001(4) -0.004(3) -0.002(4) C26 0.026(3) 0.065(5) 0.052(4) 0.009(4) 0.018(3) -0.005(3) C27 0.046(4) 0.051(5) 0.050(4) 0.001(4) 0.009(3) 0.009(4) C28 0.041(4) 0.050(5) 0.097(6) 0.004(4) -0.003(4) 0.002(4) C29 0.061(5) 0.043(5) 0.119(7) 0.007(5) -0.013(5) 0.008(4) C30 0.066(6) 0.074(7) 0.105(7) -0.009(5) -0.008(5) 0.030(5) C31 0.046(5) 0.079(7) 0.102(7) -0.009(5) 0.011(4) 0.013(5) C32 0.052(5) 0.055(5) 0.070(5) 0.010(4) 0.011(4) 0.012(4) C33 0.050(4) 0.055(5) 0.055(5) -0.011(4) -0.001(4) -0.006(4) C34 0.049(5) 0.078(7) 0.165(9) -0.060(6) -0.026(5) 0.009(5) C35 0.048(5) 0.104(8) 0.174(10) -0.078(7) -0.016(6) -0.005(5) C36 0.063(6) 0.095(8) 0.106(7) -0.046(6) 0.012(5) -0.016(5) C37 0.069(6) 0.069(7) 0.201(11) -0.072(7) 0.033(7) -0.005(5) C38 0.044(5) 0.070(6) 0.138(8) -0.042(6) 0.020(5) 0.007(4) B1 0.080(12) 0.052(12) 0.113(16) 0.000 -0.011(13) 0.000 F1 0.158(8) 0.069(6) 0.198(9) 0.000 0.038(7) 0.000 F2 0.059(6) 0.143(10) 0.087(7) -0.019(7) -0.003(5) 0.003(6) F3 0.067(7) 0.117(11) 0.112(10) 0.036(8) 0.016(8) 0.009(7) F4 0.053(6) 0.075(8) 0.131(12) 0.010(8) -0.010(8) 0.012(5) _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 O3 1.968(4) . ? Zn1 O2 1.984(4) . ? Zn1 O1 2.042(2) . ? Zn1 N1 2.085(5) . ? Zn1 N2 2.099(5) . ? O1 C1 1.316(10) . ? O1 Zn1 2.042(2) 2_656 ? O2 C26 1.286(6) . ? O3 C24 1.293(7) . ? N1 C10 1.289(7) . ? N1 C12 1.496(8) . ? N2 C5 1.340(8) . ? N2 C9 1.347(7) . ? C1 C2 1.422(8) . ? C1 C2 1.422(8) 2_656 ? C2 C3 1.419(8) . ? C2 C5 1.465(9) . ? C3 C4 1.389(8) . ? C3 H3 0.9500 . ? C4 C3 1.389(8) 2_656 ? C4 H4 0.9500 . ? C5 C6 1.414(8) . ? C6 C7 1.383(9) . ? C6 H6 0.9500 . ? C7 C8 1.380(9) . ? C7 H7 0.9500 . ? C8 C9 1.374(8) . ? C8 H8 0.9500 . ? C9 C10 1.489(9) . ? C10 C11 1.496(8) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C17 1.380(9) . ? C12 C13 1.402(9) . ? C13 C14 1.358(9) . ? C13 C19 1.517(9) . ? C14 C15 1.371(10) . ? C14 H14 0.9500 . ? C15 C16 1.375(10) . ? C15 H15 0.9500 . ? C16 C17 1.396(9) . ? C16 H16 0.9500 . ? C17 C21 1.535(9) . ? C18 C19 1.546(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.521(8) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C23 1.505(9) . ? C21 C22 1.529(9) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.380(8) . ? C24 C33 1.486(8) . ? C25 C26 1.427(9) . ? C25 H25 0.9500 . ? C26 C27 1.488(8) . ? C27 C28 1.385(8) . ? C27 C32 1.397(8) . ? C28 C29 1.403(9) . ? C28 H28 0.9500 . ? C29 C30 1.369(10) . ? C29 H29 0.9500 . ? C30 C31 1.374(10) . ? C30 H30 0.9500 . ? C31 C32 1.388(9) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.373(9) . ? C33 C34 1.390(9) . ? C34 C35 1.382(10) . ? C34 H34 0.9500 . ? C35 C36 1.328(10) . ? C35 H35 0.9500 . ? C36 C37 1.346(10) . ? C36 H36 0.9500 . ? C37 C38 1.362(10) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? B1 F4 1.287(13) . ? B1 F4 1.287(13) 2_655 ? B1 F1 1.337(16) . ? B1 F3 1.439(13) 2_655 ? B1 F3 1.439(13) . ? B1 F2 1.468(10) . ? B1 F2 1.468(9) 2_655 ? F2 F4 1.547(16) 2_655 ? F2 F3 1.738(15) 2_655 ? F3 F4 1.105(12) 2_655 ? F3 F2 1.738(15) 2_655 ? F4 F3 1.105(12) 2_655 ? F4 F2 1.547(16) 2_655 ? 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 O3 Zn1 O2 93.85(17) . . ? O3 Zn1 O1 95.63(17) . . ? O2 Zn1 O1 94.76(16) . . ? O3 Zn1 N1 116.9(2) . . ? O2 Zn1 N1 95.71(19) . . ? O1 Zn1 N1 144.96(17) . . ? O3 Zn1 N2 104.69(19) . . ? O2 Zn1 N2 161.44(19) . . ? O1 Zn1 N2 82.89(17) . . ? N1 Zn1 N2 76.7(2) . . ? C1 O1 Zn1 111.82(15) . . ? C1 O1 Zn1 111.82(15) . 2_656 ? Zn1 O1 Zn1 136.4(3) . 2_656 ? C26 O2 Zn1 120.4(4) . . ? C24 O3 Zn1 119.6(4) . . ? C10 N1 C12 119.4(6) . . ? C10 N1 Zn1 118.2(5) . . ? C12 N1 Zn1 122.2(4) . . ? C5 N2 C9 120.8(6) . . ? C5 N2 Zn1 124.2(4) . . ? C9 N2 Zn1 114.5(5) . . ? O1 C1 C2 121.9(4) . . ? O1 C1 C2 121.9(4) . 2_656 ? C2 C1 C2 116.2(9) . 2_656 ? C3 C2 C1 121.6(7) . . ? C3 C2 C5 117.9(6) . . ? C1 C2 C5 120.5(6) . . ? C4 C3 C2 120.5(7) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C3 119.5(10) . 2_656 ? C3 C4 H4 120.2 . . ? C3 C4 H4 120.2 2_656 . ? N2 C5 C6 119.9(7) . . ? N2 C5 C2 118.1(6) . . ? C6 C5 C2 122.0(7) . . ? C7 C6 C5 118.3(7) . . ? C7 C6 H6 120.8 . . ? C5 C6 H6 120.8 . . ? C8 C7 C6 120.9(7) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C9 C8 C7 117.9(7) . . ? C9 C8 H8 121.0 . . ? C7 C8 H8 121.0 . . ? N2 C9 C8 122.1(6) . . ? N2 C9 C10 115.0(6) . . ? C8 C9 C10 122.7(6) . . ? N1 C10 C9 114.3(6) . . ? N1 C10 C11 126.4(7) . . ? C9 C10 C11 119.2(6) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C17 C12 C13 123.6(7) . . ? C17 C12 N1 120.0(6) . . ? C13 C12 N1 116.2(7) . . ? C14 C13 C12 117.0(8) . . ? C14 C13 C19 120.9(7) . . ? C12 C13 C19 122.1(7) . . ? C13 C14 C15 121.8(8) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C14 C15 C16 120.2(8) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C17 120.9(8) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C12 C17 C16 116.5(7) . . ? C12 C17 C21 123.8(7) . . ? C16 C17 C21 119.7(7) . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C13 C19 C20 111.4(6) . . ? C13 C19 C18 112.3(6) . . ? C20 C19 C18 111.9(6) . . ? C13 C19 H19 106.9 . . ? C20 C19 H19 106.9 . . ? C18 C19 H19 106.9 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C23 C21 C22 112.0(6) . . ? C23 C21 C17 109.8(6) . . ? C22 C21 C17 112.7(6) . . ? C23 C21 H21 107.4 . . ? C22 C21 H21 107.4 . . ? C17 C21 H21 107.4 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O3 C24 C25 126.0(6) . . ? O3 C24 C33 113.6(6) . . ? C25 C24 C33 120.1(6) . . ? C24 C25 C26 125.6(6) . . ? C24 C25 H25 117.2 . . ? C26 C25 H25 117.2 . . ? O2 C26 C25 125.6(6) . . ? O2 C26 C27 115.2(6) . . ? C25 C26 C27 118.8(6) . . ? C28 C27 C32 119.1(6) . . ? C28 C27 C26 119.9(6) . . ? C32 C27 C26 121.0(6) . . ? C27 C28 C29 121.0(7) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C30 C29 C28 118.9(7) . . ? C30 C29 H29 120.6 . . ? C28 C29 H29 120.6 . . ? C29 C30 C31 120.8(8) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? C30 C31 C32 120.9(7) . . ? C30 C31 H31 119.5 . . ? C32 C31 H31 119.5 . . ? C31 C32 C27 119.3(7) . . ? C31 C32 H32 120.4 . . ? C27 C32 H32 120.4 . . ? C38 C33 C34 115.5(7) . . ? C38 C33 C24 119.5(6) . . ? C34 C33 C24 124.8(7) . . ? C35 C34 C33 121.2(8) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C36 C35 C34 121.6(8) . . ? C36 C35 H35 119.2 . . ? C34 C35 H35 119.2 . . ? C35 C36 C37 117.9(8) . . ? C35 C36 H36 121.0 . . ? C37 C36 H36 121.0 . . ? C36 C37 C38 122.3(8) . . ? C36 C37 H37 118.8 . . ? C38 C37 H37 118.8 . . ? C37 C38 C33 121.4(8) . . ? C37 C38 H38 119.3 . . ? C33 C38 H38 119.3 . . ? F4 B1 F4 99.1(15) . 2_655 ? F4 B1 F1 130.4(7) . . ? F4 B1 F1 130.4(7) 2_655 . ? F4 B1 F3 47.4(6) . 2_655 ? F4 B1 F3 113.9(12) 2_655 2_655 ? F1 B1 F3 102.1(9) . 2_655 ? F4 B1 F3 113.9(12) . . ? F4 B1 F3 47.4(6) 2_655 . ? F1 B1 F3 102.1(9) . . ? F3 B1 F3 155.9(18) 2_655 . ? F4 B1 F2 108.4(9) . . ? F4 B1 F2 68.0(7) 2_655 . ? F1 B1 F2 92.6(8) . . ? F3 B1 F2 73.5(6) 2_655 . ? F3 B1 F2 105.4(7) . . ? F4 B1 F2 68.0(7) . 2_655 ? F4 B1 F2 108.4(9) 2_655 2_655 ? F1 B1 F2 92.6(8) . 2_655 ? F3 B1 F2 105.4(7) 2_655 2_655 ? F3 B1 F2 73.5(6) . 2_655 ? F2 B1 F2 174.7(16) . 2_655 ? B1 F2 F4 50.5(6) . 2_655 ? B1 F2 F3 52.5(5) . 2_655 ? F4 F2 F3 88.0(8) 2_655 2_655 ? F4 F3 B1 59.0(10) 2_655 . ? F4 F3 F2 101.4(12) 2_655 2_655 ? B1 F3 F2 54.0(5) . 2_655 ? F3 F4 B1 73.5(10) 2_655 . ? F3 F4 F2 120.4(14) 2_655 2_655 ? B1 F4 F2 61.6(7) . 2_655 ? 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 O3 Zn1 O1 C1 -42.93(12) . . . . ? O2 Zn1 O1 C1 -137.29(12) . . . . ? N1 Zn1 O1 C1 115.7(3) . . . . ? N2 Zn1 O1 C1 61.22(15) . . . . ? O3 Zn1 O1 Zn1 137.07(12) . . . 2_656 ? O2 Zn1 O1 Zn1 42.71(12) . . . 2_656 ? N1 Zn1 O1 Zn1 -64.3(3) . . . 2_656 ? N2 Zn1 O1 Zn1 -118.78(15) . . . 2_656 ? O3 Zn1 O2 C26 -26.9(4) . . . . ? O1 Zn1 O2 C26 69.1(4) . . . . ? N1 Zn1 O2 C26 -144.4(4) . . . . ? N2 Zn1 O2 C26 150.9(6) . . . . ? O2 Zn1 O3 C24 31.1(5) . . . . ? O1 Zn1 O3 C24 -64.0(5) . . . . ? N1 Zn1 O3 C24 129.5(5) . . . . ? N2 Zn1 O3 C24 -148.1(5) . . . . ? O3 Zn1 N1 C10 104.8(5) . . . . ? O2 Zn1 N1 C10 -157.9(5) . . . . ? O1 Zn1 N1 C10 -51.2(6) . . . . ? N2 Zn1 N1 C10 4.9(5) . . . . ? O3 Zn1 N1 C12 -69.3(5) . . . . ? O2 Zn1 N1 C12 28.0(5) . . . . ? O1 Zn1 N1 C12 134.7(5) . . . . ? N2 Zn1 N1 C12 -169.2(5) . . . . ? O3 Zn1 N2 C5 63.9(5) . . . . ? O2 Zn1 N2 C5 -113.8(7) . . . . ? O1 Zn1 N2 C5 -30.0(5) . . . . ? N1 Zn1 N2 C5 178.6(6) . . . . ? O3 Zn1 N2 C9 -124.2(4) . . . . ? O2 Zn1 N2 C9 58.1(8) . . . . ? O1 Zn1 N2 C9 141.8(5) . . . . ? N1 Zn1 N2 C9 -9.5(4) . . . . ? Zn1 O1 C1 C2 -57.4(3) . . . . ? Zn1 O1 C1 C2 122.6(3) 2_656 . . . ? Zn1 O1 C1 C2 122.6(3) . . . 2_656 ? Zn1 O1 C1 C2 -57.4(3) 2_656 . . 2_656 ? O1 C1 C2 C3 179.3(4) . . . . ? C2 C1 C2 C3 -0.7(4) 2_656 . . . ? O1 C1 C2 C5 0.1(7) . . . . ? C2 C1 C2 C5 -179.9(7) 2_656 . . . ? C1 C2 C3 C4 1.4(9) . . . . ? C5 C2 C3 C4 -179.4(5) . . . . ? C2 C3 C4 C3 -0.7(4) . . . 2_656 ? C9 N2 C5 C6 -1.1(10) . . . . ? Zn1 N2 C5 C6 170.3(5) . . . . ? C9 N2 C5 C2 178.0(6) . . . . ? Zn1 N2 C5 C2 -10.6(9) . . . . ? C3 C2 C5 N2 -141.6(6) . . . . ? C1 C2 C5 N2 37.6(9) . . . . ? C3 C2 C5 C6 37.4(10) . . . . ? C1 C2 C5 C6 -143.3(6) . . . . ? N2 C5 C6 C7 -0.1(11) . . . . ? C2 C5 C6 C7 -179.2(7) . . . . ? C5 C6 C7 C8 2.7(12) . . . . ? C6 C7 C8 C9 -3.9(12) . . . . ? C5 N2 C9 C8 -0.1(10) . . . . ? Zn1 N2 C9 C8 -172.3(5) . . . . ? C5 N2 C9 C10 -175.3(6) . . . . ? Zn1 N2 C9 C10 12.5(7) . . . . ? C7 C8 C9 N2 2.6(11) . . . . ? C7 C8 C9 C10 177.4(7) . . . . ? C12 N1 C10 C9 174.4(6) . . . . ? Zn1 N1 C10 C9 0.2(7) . . . . ? C12 N1 C10 C11 -5.7(10) . . . . ? Zn1 N1 C10 C11 -179.9(5) . . . . ? N2 C9 C10 N1 -8.5(8) . . . . ? C8 C9 C10 N1 176.4(6) . . . . ? N2 C9 C10 C11 171.6(6) . . . . ? C8 C9 C10 C11 -3.5(10) . . . . ? C10 N1 C12 C17 82.1(8) . . . . ? Zn1 N1 C12 C17 -103.8(6) . . . . ? C10 N1 C12 C13 -102.7(7) . . . . ? Zn1 N1 C12 C13 71.3(7) . . . . ? C17 C12 C13 C14 -1.5(10) . . . . ? N1 C12 C13 C14 -176.4(6) . . . . ? C17 C12 C13 C19 -179.9(6) . . . . ? N1 C12 C13 C19 5.1(9) . . . . ? C12 C13 C14 C15 0.0(11) . . . . ? C19 C13 C14 C15 178.5(7) . . . . ? C13 C14 C15 C16 2.4(12) . . . . ? C14 C15 C16 C17 -3.4(12) . . . . ? C13 C12 C17 C16 0.5(10) . . . . ? N1 C12 C17 C16 175.3(5) . . . . ? C13 C12 C17 C21 -178.2(6) . . . . ? N1 C12 C17 C21 -3.4(10) . . . . ? C15 C16 C17 C12 1.9(10) . . . . ? C15 C16 C17 C21 -179.3(7) . . . . ? C14 C13 C19 C20 -77.1(9) . . . . ? C12 C13 C19 C20 101.3(8) . . . . ? C14 C13 C19 C18 49.4(9) . . . . ? C12 C13 C19 C18 -132.2(7) . . . . ? C12 C17 C21 C23 109.4(8) . . . . ? C16 C17 C21 C23 -69.2(8) . . . . ? C12 C17 C21 C22 -125.0(7) . . . . ? C16 C17 C21 C22 56.3(9) . . . . ? Zn1 O3 C24 C25 -25.9(9) . . . . ? Zn1 O3 C24 C33 160.5(4) . . . . ? O3 C24 C25 C26 6.1(11) . . . . ? C33 C24 C25 C26 179.4(6) . . . . ? Zn1 O2 C26 C25 16.5(8) . . . . ? Zn1 O2 C26 C27 -170.4(4) . . . . ? C24 C25 C26 O2 -0.8(11) . . . . ? C24 C25 C26 C27 -173.6(6) . . . . ? O2 C26 C27 C28 -30.8(9) . . . . ? C25 C26 C27 C28 142.8(7) . . . . ? O2 C26 C27 C32 147.3(6) . . . . ? C25 C26 C27 C32 -39.1(9) . . . . ? C32 C27 C28 C29 2.9(11) . . . . ? C26 C27 C28 C29 -179.0(7) . . . . ? C27 C28 C29 C30 -3.5(12) . . . . ? C28 C29 C30 C31 2.4(13) . . . . ? C29 C30 C31 C32 -0.6(13) . . . . ? C30 C31 C32 C27 0.0(12) . . . . ? C28 C27 C32 C31 -1.1(11) . . . . ? C26 C27 C32 C31 -179.2(6) . . . . ? O3 C24 C33 C38 -11.3(10) . . . . ? C25 C24 C33 C38 174.7(7) . . . . ? O3 C24 C33 C34 173.9(7) . . . . ? C25 C24 C33 C34 -0.1(11) . . . . ? C38 C33 C34 C35 0.4(13) . . . . ? C24 C33 C34 C35 175.3(8) . . . . ? C33 C34 C35 C36 1.0(16) . . . . ? C34 C35 C36 C37 -1.1(16) . . . . ? C35 C36 C37 C38 -0.2(16) . . . . ? C36 C37 C38 C33 1.6(16) . . . . ? C34 C33 C38 C37 -1.6(13) . . . . ? C24 C33 C38 C37 -176.8(8) . . . . ? F4 B1 F2 F4 -92.6(16) . . . 2_655 ? F1 B1 F2 F4 133.0(7) . . . 2_655 ? F3 B1 F2 F4 -125.2(13) 2_655 . . 2_655 ? F3 B1 F2 F4 29.7(9) . . . 2_655 ? F2 B1 F2 F4 -47.0(7) 2_655 . . 2_655 ? F4 B1 F2 F3 32.6(7) . . . 2_655 ? F4 B1 F2 F3 125.2(13) 2_655 . . 2_655 ? F1 B1 F2 F3 -101.8(8) . . . 2_655 ? F3 B1 F2 F3 154.9(18) . . . 2_655 ? F2 B1 F2 F3 78.2(8) 2_655 . . 2_655 ? F4 B1 F3 F4 80.1(17) . . . 2_655 ? F1 B1 F3 F4 -134.8(9) . . . 2_655 ? F3 B1 F3 F4 45.2(9) 2_655 . . 2_655 ? F2 B1 F3 F4 -38.6(12) . . . 2_655 ? F2 B1 F3 F4 136.1(14) 2_655 . . 2_655 ? F4 B1 F3 F2 -56.0(7) . . . 2_655 ? F4 B1 F3 F2 -136.1(14) 2_655 . . 2_655 ? F1 B1 F3 F2 89.2(7) . . . 2_655 ? F3 B1 F3 F2 -90.8(7) 2_655 . . 2_655 ? F2 B1 F3 F2 -174.7(16) . . . 2_655 ? F4 B1 F4 F3 -114.2(12) 2_655 . . 2_655 ? F1 B1 F4 F3 65.8(12) . . . 2_655 ? F3 B1 F4 F3 -161.5(12) . . . 2_655 ? F2 B1 F4 F3 -44.5(12) . . . 2_655 ? F2 B1 F4 F3 139.5(12) 2_655 . . 2_655 ? F4 B1 F4 F2 106.3(8) 2_655 . . 2_655 ? F1 B1 F4 F2 -73.7(8) . . . 2_655 ? F3 B1 F4 F2 -139.5(12) 2_655 . . 2_655 ? F3 B1 F4 F2 59.0(9) . . . 2_655 ? F2 B1 F4 F2 176.0(12) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.862 _refine_diff_density_min -1.071 _refine_diff_density_rms 0.090 # Attachment '06079.cif' data_06079 _database_code_depnum_ccdc_archive 'CCDC 651133' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C54 H57 Cl3 N6 O3 Zn3)4(C H2 Cl2)' _chemical_formula_sum 'C58 H65 Cl11 N6 O3 Zn3' _chemical_formula_weight 1480.22 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.552(5) _cell_length_b 15.446(5) _cell_length_c 16.558(6) _cell_angle_alpha 114.106(5) _cell_angle_beta 94.580(6) _cell_angle_gamma 102.681(5) _cell_volume 3253.7(19) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 770 _cell_measurement_theta_min 2.369 _cell_measurement_theta_max 20.079 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 1.596 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.499 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ; absorption correction based on 3865 reflections(SADABS);Rint 0.0722 before correction and 0.0437 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23469 _diffrn_reflns_av_R_equivalents 0.1090 _diffrn_reflns_av_sigmaI/netI 0.2653 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11343 _reflns_number_gt 4102 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Disordered CH2Cl2 was omitted using the SQUEEZE option of PLATON. The solvent accessible voids are 882.9 A3 with an estimated 353e/cell to be added. Eight solvent CH2Cl2 molecules/unit cell accounting for 336e were included in the formula, FWt, (000) and density calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34. 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^)+(0.0661P)^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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11343 _refine_ls_number_parameters 632 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1720 _refine_ls_R_factor_gt 0.0758 _refine_ls_wR_factor_ref 0.1810 _refine_ls_wR_factor_gt 0.1565 _refine_ls_goodness_of_fit_ref 0.781 _refine_ls_restrained_S_all 0.781 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.27910(8) -0.07025(7) 0.22680(7) 0.0420(3) Uani 1 1 d . . . Zn2 Zn 0.39756(7) 0.15991(7) 0.35528(7) 0.0405(3) Uani 1 1 d . . . Zn3 Zn 0.72054(8) 0.25439(7) 0.34391(7) 0.0444(3) Uani 1 1 d . . . Cl1 Cl 0.29810(19) -0.18847(17) 0.09697(16) 0.0579(7) Uani 1 1 d . . . Cl2 Cl 0.33090(17) 0.15243(16) 0.46894(16) 0.0507(7) Uani 1 1 d . . . Cl3 Cl 0.84472(17) 0.20841(17) 0.37824(17) 0.0565(7) Uani 1 1 d . . . O1 O 0.4106(4) 0.0263(4) 0.2759(4) 0.0417(15) Uani 1 1 d . . . O2 O 0.2328(4) 0.0256(4) 0.1925(4) 0.0454(16) Uani 1 1 d . . . O3 O 0.5273(4) 0.2452(4) 0.3872(4) 0.0445(16) Uani 1 1 d . . . N1 N 0.1494(5) -0.1131(4) 0.2692(5) 0.0383(19) Uani 1 1 d . . . N2 N 0.3246(6) -0.1054(5) 0.3337(5) 0.0400(19) Uani 1 1 d . . . N3 N 0.6289(5) 0.1742(5) 0.2251(5) 0.0388(19) Uani 1 1 d . . . N4 N 0.7484(5) 0.3527(5) 0.2879(5) 0.0378(19) Uani 1 1 d . . . N5 N 0.3310(5) 0.1868(6) 0.2637(5) 0.045(2) Uani 1 1 d . . . N6 N 0.6796(5) 0.3216(5) 0.4610(5) 0.0410(19) Uani 1 1 d . . . C1 C 0.0542(7) -0.1199(7) 0.2238(6) 0.048(3) Uani 1 1 d . . . C2 C 0.0214(8) -0.0343(7) 0.2530(7) 0.056(3) Uani 1 1 d . . . C3 C -0.0635(8) -0.0407(9) 0.2059(8) 0.061(3) Uani 1 1 d . . . H3 H -0.0849 0.0170 0.2230 0.074 Uiso 1 1 calc R . . C4 C -0.1212(10) -0.1289(12) 0.1328(10) 0.109(5) Uani 1 1 d . . . H4 H -0.1799 -0.1312 0.1013 0.130 Uiso 1 1 calc R . . C5 C -0.0880(11) -0.2100(9) 0.1103(8) 0.093(4) Uani 1 1 d . . . H5 H -0.1261 -0.2709 0.0632 0.112 Uiso 1 1 calc R . . C6 C 0.0011(10) -0.2074(8) 0.1541(8) 0.082(4) Uani 1 1 d . . . C7 C 0.0353(10) -0.3017(7) 0.1257(8) 0.091(4) Uani 1 1 d . . . H7 H 0.0991 -0.2848 0.1643 0.109 Uiso 1 1 calc R . . C8 C 0.0468(11) -0.3443(8) 0.0251(8) 0.126(6) Uani 1 1 d . . . H8A H -0.0167 -0.3746 -0.0140 0.189 Uiso 1 1 calc R . . H8B H 0.0820 -0.3942 0.0135 0.189 Uiso 1 1 calc R . . H8C H 0.0824 -0.2908 0.0127 0.189 Uiso 1 1 calc R . . C9 C -0.0386(14) -0.3812(9) 0.1432(9) 0.185(9) Uani 1 1 d . . . H9A H -0.0556 -0.3493 0.2024 0.277 Uiso 1 1 calc R . . H9B H -0.0094 -0.4332 0.1418 0.277 Uiso 1 1 calc R . . H9C H -0.0966 -0.4103 0.0963 0.277 Uiso 1 1 calc R . . C10 C 0.0805(7) 0.0612(6) 0.3340(6) 0.050(3) Uani 1 1 d . . . H10 H 0.1482 0.0577 0.3426 0.060 Uiso 1 1 calc R . . C11 C 0.0423(8) 0.0708(7) 0.4192(7) 0.081(4) Uani 1 1 d . . . H11A H -0.0171 0.0908 0.4185 0.121 Uiso 1 1 calc R . . H11B H 0.0901 0.1207 0.4720 0.121 Uiso 1 1 calc R . . H11C H 0.0292 0.0072 0.4219 0.121 Uiso 1 1 calc R . . C12 C 0.0809(7) 0.1536(7) 0.3170(7) 0.065(3) Uani 1 1 d . . . H12A H 0.0981 0.1427 0.2582 0.098 Uiso 1 1 calc R . . H12B H 0.1279 0.2118 0.3644 0.098 Uiso 1 1 calc R . . H12C H 0.0170 0.1643 0.3176 0.098 Uiso 1 1 calc R . . C13 C 0.1539(7) -0.1371(6) 0.3343(6) 0.041(2) Uani 1 1 d . . . C14 C 0.0732(6) -0.1722(6) 0.3714(6) 0.051(3) Uani 1 1 d . . . H14A H 0.0142 -0.1657 0.3444 0.077 Uiso 1 1 calc R . . H14B H 0.0857 -0.1326 0.4369 0.077 Uiso 1 1 calc R . . H14C H 0.0659 -0.2416 0.3576 0.077 Uiso 1 1 calc R . . C15 C 0.2528(8) -0.1282(6) 0.3739(6) 0.045(3) Uani 1 1 d . . . C16 C 0.2678(7) -0.1417(6) 0.4516(7) 0.051(3) Uani 1 1 d . . . H16 H 0.2162 -0.1564 0.4800 0.062 Uiso 1 1 calc R . . C17 C 0.3623(9) -0.1326(7) 0.4860(7) 0.063(3) Uani 1 1 d . . . H17 H 0.3757 -0.1413 0.5388 0.075 Uiso 1 1 calc R . . C18 C 0.4354(8) -0.1114(6) 0.4444(7) 0.053(3) Uani 1 1 d . . . H18 H 0.4995 -0.1051 0.4680 0.064 Uiso 1 1 calc R . . C19 C 0.4142(7) -0.0990(6) 0.3651(7) 0.044(3) Uani 1 1 d . . . C20 C 0.4960(6) -0.0678(6) 0.3250(6) 0.045(2) Uani 1 1 d . . . C21 C 0.5815(7) -0.0944(7) 0.3307(7) 0.056(3) Uani 1 1 d . . . H21 H 0.5866 -0.1373 0.3577 0.068 Uiso 1 1 calc R . . C22 C 0.6579(7) -0.0598(7) 0.2983(6) 0.055(3) Uani 1 1 d . . . H22 H 0.7154 -0.0784 0.3029 0.067 Uiso 1 1 calc R . . C23 C 0.6503(7) 0.0043(7) 0.2576(6) 0.052(3) Uani 1 1 d . . . H23 H 0.7031 0.0296 0.2357 0.062 Uiso 1 1 calc R . . C24 C 0.5663(7) 0.0289(6) 0.2504(6) 0.041(2) Uani 1 1 d . . . C25 C 0.4918(7) -0.0026(7) 0.2839(6) 0.043(2) Uani 1 1 d . . . C26 C 0.5596(7) 0.0885(7) 0.2006(6) 0.048(3) Uani 1 1 d . . . C27 C 0.4865(8) 0.0551(7) 0.1274(7) 0.053(3) Uani 1 1 d . . . H27 H 0.4375 -0.0039 0.1125 0.063 Uiso 1 1 calc R . . C28 C 0.4830(8) 0.1053(8) 0.0758(6) 0.067(3) Uani 1 1 d . . . H28 H 0.4337 0.0803 0.0243 0.080 Uiso 1 1 calc R . . C29 C 0.5536(7) 0.1937(7) 0.1008(7) 0.057(3) Uani 1 1 d . . . H29 H 0.5529 0.2323 0.0685 0.069 Uiso 1 1 calc R . . C30 C 0.6244(7) 0.2225(6) 0.1746(7) 0.046(3) Uani 1 1 d . . . C31 C 0.7012(7) 0.3223(7) 0.2099(7) 0.046(3) Uani 1 1 d . . . C32 C 0.7122(8) 0.3759(7) 0.1496(6) 0.069(3) Uani 1 1 d . . . H32A H 0.7555 0.4425 0.1841 0.104 Uiso 1 1 calc R . . H32B H 0.6492 0.3803 0.1285 0.104 Uiso 1 1 calc R . . H32C H 0.7387 0.3392 0.0977 0.104 Uiso 1 1 calc R . . C33 C 0.8104(7) 0.4497(6) 0.3359(6) 0.043(2) Uani 1 1 d . . . C34 C 0.9063(7) 0.4705(6) 0.3350(6) 0.041(2) Uani 1 1 d . . . C35 C 0.9701(7) 0.5670(7) 0.3842(6) 0.053(3) Uani 1 1 d . . . H35 H 1.0368 0.5801 0.3829 0.064 Uiso 1 1 calc R . . C36 C 0.9297(8) 0.6416(7) 0.4345(6) 0.061(3) Uani 1 1 d . . . H36 H 0.9700 0.7067 0.4697 0.074 Uiso 1 1 calc R . . C37 C 0.8312(7) 0.6219(7) 0.4339(6) 0.055(3) Uani 1 1 d . . . H37 H 0.8048 0.6741 0.4668 0.066 Uiso 1 1 calc R . . C38 C 0.7713(7) 0.5260(7) 0.3853(7) 0.058(3) Uani 1 1 d . . . C39 C 0.6638(8) 0.5090(7) 0.3894(9) 0.077(4) Uani 1 1 d . . . H39 H 0.6346 0.4364 0.3670 0.092 Uiso 1 1 calc R . . C40 C 0.6476(8) 0.5603(8) 0.4859(7) 0.081(4) Uani 1 1 d . . . H40A H 0.6832 0.5406 0.5251 0.122 Uiso 1 1 calc R . . H40B H 0.5790 0.5412 0.4869 0.122 Uiso 1 1 calc R . . H40C H 0.6701 0.6320 0.5075 0.122 Uiso 1 1 calc R . . C41 C 0.6132(8) 0.5425(10) 0.3269(8) 0.110(5) Uani 1 1 d . . . H41A H 0.5441 0.5106 0.3129 0.165 Uiso 1 1 calc R . . H41B H 0.6386 0.5240 0.2710 0.165 Uiso 1 1 calc R . . H41C H 0.6247 0.6143 0.3570 0.165 Uiso 1 1 calc R . . C42 C 0.9541(7) 0.3871(6) 0.2832(6) 0.048(3) Uani 1 1 d . . . H42 H 0.9040 0.3222 0.2586 0.057 Uiso 1 1 calc R . . C43 C 0.9885(8) 0.4021(8) 0.2041(7) 0.090(4) Uani 1 1 d . . . H43A H 1.0209 0.4721 0.2239 0.136 Uiso 1 1 calc R . . H43B H 0.9333 0.3811 0.1558 0.136 Uiso 1 1 calc R . . H43C H 1.0333 0.3628 0.1817 0.136 Uiso 1 1 calc R . . C44 C 1.0338(8) 0.3843(7) 0.3442(8) 0.081(4) Uani 1 1 d . . . H44A H 1.0514 0.3227 0.3141 0.121 Uiso 1 1 calc R . . H44B H 1.0126 0.3879 0.4000 0.121 Uiso 1 1 calc R . . H44C H 1.0895 0.4406 0.3586 0.121 Uiso 1 1 calc R . . C45 C 0.2588(7) 0.1121(7) 0.1950(6) 0.041(2) Uani 1 1 d . . . C46 C 0.2103(7) 0.1325(7) 0.1296(7) 0.058(3) Uani 1 1 d . . . H46 H 0.1587 0.0827 0.0845 0.069 Uiso 1 1 calc R . . C47 C 0.2392(9) 0.2263(8) 0.1321(8) 0.081(4) Uani 1 1 d . . . H47 H 0.2092 0.2396 0.0870 0.097 Uiso 1 1 calc R . . C48 C 0.3129(9) 0.3010(8) 0.2021(8) 0.080(4) Uani 1 1 d . . . H48 H 0.3321 0.3657 0.2059 0.096 Uiso 1 1 calc R . . C49 C 0.3552(7) 0.2785(7) 0.2629(8) 0.064(3) Uani 1 1 d . . . H49 H 0.4056 0.3292 0.3089 0.077 Uiso 1 1 calc R . . C50 C 0.5863(7) 0.3027(6) 0.4643(7) 0.039(2) Uani 1 1 d . . . C51 C 0.5564(8) 0.3412(7) 0.5464(7) 0.060(3) Uani 1 1 d . . . H51 H 0.4901 0.3268 0.5491 0.072 Uiso 1 1 calc R . . C52 C 0.6252(7) 0.4012(7) 0.6244(7) 0.054(3) Uani 1 1 d . . . H52 H 0.6059 0.4271 0.6810 0.065 Uiso 1 1 calc R . . C53 C 0.7213(8) 0.4231(7) 0.6200(7) 0.066(3) Uani 1 1 d . . . H53 H 0.7689 0.4675 0.6719 0.079 Uiso 1 1 calc R . . C54 C 0.7446(7) 0.3788(7) 0.5388(7) 0.062(3) Uani 1 1 d . . . H54 H 0.8107 0.3882 0.5358 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0526(8) 0.0288(6) 0.0464(7) 0.0159(5) 0.0164(6) 0.0136(5) Zn2 0.0404(7) 0.0313(6) 0.0504(7) 0.0155(6) 0.0145(6) 0.0138(5) Zn3 0.0431(7) 0.0353(6) 0.0593(8) 0.0209(6) 0.0210(6) 0.0152(6) Cl1 0.082(2) 0.0389(14) 0.0487(16) 0.0113(12) 0.0199(15) 0.0223(14) Cl2 0.0529(16) 0.0456(14) 0.0547(16) 0.0210(13) 0.0191(13) 0.0145(13) Cl3 0.0448(16) 0.0557(16) 0.0858(19) 0.0400(15) 0.0269(15) 0.0232(13) O1 0.043(4) 0.026(3) 0.047(4) 0.009(3) 0.000(3) 0.007(3) O2 0.036(4) 0.033(4) 0.079(5) 0.036(4) 0.025(3) 0.008(3) O3 0.037(4) 0.034(4) 0.051(4) 0.010(3) 0.012(3) 0.005(3) N1 0.051(5) 0.015(4) 0.037(5) -0.001(4) 0.006(4) 0.010(4) N2 0.048(5) 0.024(4) 0.055(5) 0.017(4) 0.028(5) 0.017(4) N3 0.049(5) 0.032(4) 0.046(5) 0.017(4) 0.027(4) 0.028(4) N4 0.023(4) 0.038(5) 0.047(5) 0.014(4) 0.013(4) 0.002(4) N5 0.038(5) 0.045(5) 0.057(5) 0.022(5) 0.023(4) 0.015(4) N6 0.032(5) 0.036(4) 0.056(5) 0.017(4) 0.020(4) 0.012(4) C1 0.057(7) 0.035(6) 0.039(6) 0.014(5) -0.013(6) -0.003(5) C2 0.069(8) 0.057(7) 0.047(7) 0.022(6) 0.016(6) 0.024(6) C3 0.047(7) 0.071(8) 0.078(9) 0.046(7) -0.001(7) 0.015(6) C4 0.084(11) 0.125(13) 0.116(13) 0.061(12) -0.001(10) 0.018(11) C5 0.121(13) 0.057(9) 0.075(10) 0.026(8) -0.027(9) -0.001(9) C6 0.110(11) 0.050(8) 0.067(9) 0.021(7) 0.019(8) -0.002(8) C7 0.140(12) 0.030(6) 0.084(10) 0.007(7) -0.009(9) 0.033(7) C8 0.220(17) 0.044(8) 0.069(9) 0.000(7) -0.008(10) 0.009(9) C9 0.42(3) 0.038(8) 0.099(11) 0.028(8) 0.106(15) 0.046(12) C10 0.062(7) 0.038(6) 0.050(6) 0.012(5) 0.022(6) 0.026(5) C11 0.130(11) 0.052(7) 0.066(8) 0.023(6) 0.034(8) 0.035(7) C12 0.049(7) 0.061(7) 0.094(8) 0.031(7) 0.024(6) 0.032(6) C13 0.065(7) 0.027(5) 0.036(6) 0.012(5) 0.008(5) 0.025(5) C14 0.058(7) 0.045(6) 0.067(7) 0.032(5) 0.036(6) 0.021(5) C15 0.082(8) 0.013(5) 0.041(6) 0.009(4) 0.013(6) 0.021(5) C16 0.052(7) 0.028(6) 0.059(7) 0.008(5) 0.016(6) 0.003(5) C17 0.102(10) 0.045(7) 0.053(7) 0.025(6) 0.024(8) 0.035(7) C18 0.071(8) 0.034(5) 0.059(7) 0.020(5) 0.016(6) 0.023(5) C19 0.046(7) 0.025(5) 0.073(8) 0.025(5) 0.024(6) 0.018(5) C20 0.039(6) 0.036(5) 0.053(6) 0.015(5) -0.003(5) 0.010(5) C21 0.055(7) 0.053(6) 0.076(8) 0.029(6) 0.014(6) 0.039(6) C22 0.031(6) 0.064(7) 0.076(8) 0.025(6) 0.024(6) 0.028(6) C23 0.047(7) 0.046(6) 0.065(7) 0.029(6) 0.012(6) 0.007(5) C24 0.031(6) 0.036(5) 0.065(7) 0.025(5) 0.024(5) 0.018(5) C25 0.040(6) 0.048(6) 0.040(6) 0.018(5) -0.005(5) 0.021(5) C26 0.059(7) 0.039(6) 0.037(6) 0.009(5) 0.012(6) 0.011(6) C27 0.073(8) 0.035(6) 0.052(7) 0.020(6) 0.024(6) 0.014(6) C28 0.091(9) 0.066(8) 0.024(6) -0.001(6) 0.008(6) 0.026(7) C29 0.059(7) 0.029(6) 0.076(8) 0.017(6) 0.030(7) 0.002(6) C30 0.057(7) 0.027(6) 0.041(6) 0.005(5) 0.009(6) 0.005(5) C31 0.050(7) 0.040(6) 0.048(7) 0.008(6) 0.019(6) 0.029(5) C32 0.121(10) 0.052(7) 0.044(6) 0.019(6) 0.037(7) 0.038(7) C33 0.046(6) 0.028(5) 0.050(6) 0.010(5) 0.017(5) 0.012(5) C34 0.060(7) 0.028(5) 0.046(6) 0.018(5) 0.023(5) 0.023(5) C35 0.061(7) 0.048(7) 0.057(7) 0.024(6) 0.008(6) 0.026(6) C36 0.076(9) 0.033(6) 0.056(7) 0.009(5) 0.017(6) -0.001(6) C37 0.055(7) 0.043(6) 0.067(7) 0.026(6) 0.020(6) 0.007(6) C38 0.054(7) 0.048(7) 0.074(8) 0.020(6) 0.032(6) 0.024(6) C39 0.057(8) 0.021(5) 0.130(11) 0.006(6) 0.049(8) 0.010(5) C40 0.097(9) 0.068(8) 0.114(10) 0.052(7) 0.065(8) 0.051(7) C41 0.068(9) 0.159(13) 0.084(9) 0.009(9) 0.015(8) 0.080(9) C42 0.049(7) 0.035(5) 0.062(7) 0.025(5) 0.021(6) 0.006(5) C43 0.117(11) 0.068(8) 0.110(10) 0.036(7) 0.075(9) 0.060(8) C44 0.087(9) 0.055(7) 0.119(10) 0.043(7) 0.014(8) 0.050(7) C45 0.041(6) 0.047(6) 0.046(6) 0.025(5) 0.021(5) 0.020(5) C46 0.057(7) 0.042(6) 0.083(8) 0.032(6) -0.003(6) 0.027(5) C47 0.107(10) 0.051(7) 0.087(9) 0.037(7) 0.003(8) 0.022(7) C48 0.093(10) 0.059(8) 0.102(10) 0.061(8) -0.008(8) 0.006(7) C49 0.048(7) 0.041(7) 0.094(9) 0.028(7) 0.017(7) -0.002(6) C50 0.050(7) 0.014(5) 0.053(7) 0.011(5) 0.020(6) 0.014(5) C51 0.081(9) 0.042(6) 0.069(8) 0.025(6) 0.024(7) 0.032(6) C52 0.046(7) 0.059(7) 0.055(7) 0.018(6) 0.019(6) 0.021(6) C53 0.050(8) 0.069(8) 0.038(6) -0.006(6) 0.013(6) -0.007(6) C54 0.030(6) 0.068(8) 0.064(8) 0.013(6) -0.004(6) 0.006(6) _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 O2 2.008(6) . ? Zn1 O1 2.014(5) . ? Zn1 N1 2.131(7) . ? Zn1 N2 2.149(7) . ? Zn1 Cl1 2.268(2) . ? Zn2 O3 1.939(6) . ? Zn2 N5 1.965(8) . ? Zn2 O1 2.004(5) . ? Zn2 Cl2 2.217(3) . ? Zn3 N6 2.000(7) . ? Zn3 N3 2.012(7) . ? Zn3 N4 2.067(7) . ? Zn3 Cl3 2.196(3) . ? O1 C25 1.368(9) . ? O2 C45 1.288(9) . ? O3 C50 1.311(10) . ? N1 C13 1.276(10) . ? N1 C1 1.484(11) . ? N2 C19 1.333(10) . ? N2 C15 1.341(11) . ? N3 C30 1.336(10) . ? N3 C26 1.357(11) . ? N4 C31 1.258(10) . ? N4 C33 1.417(10) . ? N5 C49 1.389(11) . ? N5 C45 1.391(10) . ? N6 C50 1.336(10) . ? N6 C54 1.358(10) . ? C1 C6 1.371(13) . ? C1 C2 1.415(12) . ? C2 C3 1.368(12) . ? C2 C10 1.535(12) . ? C3 C4 1.419(15) . ? C3 H3 0.9500 . ? C4 C5 1.362(16) . ? C4 H4 0.9500 . ? C5 C6 1.419(15) . ? C5 H5 0.9500 . ? C6 C7 1.545(15) . ? C7 C8 1.559(15) . ? C7 C9 1.584(17) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.521(12) . ? C10 C12 1.562(11) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.468(11) . ? C13 C15 1.486(12) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.394(12) . ? C16 C17 1.400(13) . ? C16 H16 0.9500 . ? C17 C18 1.365(12) . ? C17 H17 0.9500 . ? C18 C19 1.422(12) . ? C18 H18 0.9500 . ? C19 C20 1.491(12) . ? C20 C21 1.401(11) . ? C20 C25 1.435(11) . ? C21 C22 1.372(12) . ? C21 H21 0.9500 . ? C22 C23 1.423(12) . ? C22 H22 0.9500 . ? C23 C24 1.368(11) . ? C23 H23 0.9500 . ? C24 C25 1.344(11) . ? C24 C26 1.478(12) . ? C26 C27 1.382(12) . ? C27 C28 1.373(12) . ? C27 H27 0.9500 . ? C28 C29 1.396(13) . ? C28 H28 0.9500 . ? C29 C30 1.381(12) . ? C29 H29 0.9500 . ? C30 C31 1.539(12) . ? C31 C32 1.532(12) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.366(11) . ? C33 C38 1.401(11) . ? C34 C35 1.423(12) . ? C34 C42 1.569(11) . ? C35 C36 1.400(12) . ? C35 H35 0.9500 . ? C36 C37 1.397(12) . ? C36 H36 0.9500 . ? C37 C38 1.396(12) . ? C37 H37 0.9500 . ? C38 C39 1.541(13) . ? C39 C40 1.532(14) . ? C39 C41 1.537(15) . ? C39 H39 1.0000 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C44 1.495(12) . ? C42 C43 1.524(12) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.423(11) . ? C46 C47 1.400(12) . ? C46 H46 0.9500 . ? C47 C48 1.411(13) . ? C47 H47 0.9500 . ? C48 C49 1.339(13) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C51 1.392(12) . ? C51 C52 1.393(12) . ? C51 H51 0.9500 . ? C52 C53 1.380(12) . ? C52 H52 0.9500 . ? C53 C54 1.347(12) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Zn1 O1 89.4(2) . . ? O2 Zn1 N1 92.9(2) . . ? O1 Zn1 N1 140.8(2) . . ? O2 Zn1 N2 147.0(2) . . ? O1 Zn1 N2 80.8(3) . . ? N1 Zn1 N2 76.2(3) . . ? O2 Zn1 Cl1 106.02(19) . . ? O1 Zn1 Cl1 103.16(18) . . ? N1 Zn1 Cl1 113.64(18) . . ? N2 Zn1 Cl1 106.89(19) . . ? O3 Zn2 N5 104.9(3) . . ? O3 Zn2 O1 103.6(2) . . ? N5 Zn2 O1 99.3(3) . . ? O3 Zn2 Cl2 116.1(2) . . ? N5 Zn2 Cl2 121.2(2) . . ? O1 Zn2 Cl2 109.18(17) . . ? N6 Zn3 N3 123.7(3) . . ? N6 Zn3 N4 107.9(3) . . ? N3 Zn3 N4 80.7(3) . . ? N6 Zn3 Cl3 105.1(2) . . ? N3 Zn3 Cl3 121.41(19) . . ? N4 Zn3 Cl3 115.0(2) . . ? C25 O1 Zn2 123.7(5) . . ? C25 O1 Zn1 122.4(5) . . ? Zn2 O1 Zn1 108.9(3) . . ? C45 O2 Zn1 143.4(6) . . ? C50 O3 Zn2 133.2(6) . . ? C13 N1 C1 119.1(8) . . ? C13 N1 Zn1 118.3(7) . . ? C1 N1 Zn1 122.6(6) . . ? C19 N2 C15 120.4(8) . . ? C19 N2 Zn1 126.5(6) . . ? C15 N2 Zn1 112.9(6) . . ? C30 N3 C26 117.4(8) . . ? C30 N3 Zn3 113.8(6) . . ? C26 N3 Zn3 127.2(7) . . ? C31 N4 C33 122.3(8) . . ? C31 N4 Zn3 114.8(6) . . ? C33 N4 Zn3 122.7(6) . . ? C49 N5 C45 117.4(8) . . ? C49 N5 Zn2 122.3(7) . . ? C45 N5 Zn2 120.2(6) . . ? C50 N6 C54 118.9(8) . . ? C50 N6 Zn3 119.2(6) . . ? C54 N6 Zn3 121.6(6) . . ? C6 C1 C2 121.7(10) . . ? C6 C1 N1 119.8(10) . . ? C2 C1 N1 118.5(8) . . ? C3 C2 C1 117.3(10) . . ? C3 C2 C10 122.4(10) . . ? C1 C2 C10 120.3(9) . . ? C2 C3 C4 123.6(11) . . ? C2 C3 H3 118.2 . . ? C4 C3 H3 118.2 . . ? C5 C4 C3 116.4(12) . . ? C5 C4 H4 121.8 . . ? C3 C4 H4 121.8 . . ? C4 C5 C6 122.8(13) . . ? C4 C5 H5 118.6 . . ? C6 C5 H5 118.6 . . ? C1 C6 C5 118.1(12) . . ? C1 C6 C7 121.3(13) . . ? C5 C6 C7 120.6(11) . . ? C6 C7 C8 112.1(10) . . ? C6 C7 C9 108.8(11) . . ? C8 C7 C9 110.7(9) . . ? C6 C7 H7 108.4 . . ? C8 C7 H7 108.4 . . ? C9 C7 H7 108.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C2 110.4(8) . . ? C11 C10 C12 110.6(7) . . ? C2 C10 C12 111.2(8) . . ? C11 C10 H10 108.2 . . ? C2 C10 H10 108.2 . . ? C12 C10 H10 108.2 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 C14 126.9(9) . . ? N1 C13 C15 114.2(9) . . ? C14 C13 C15 118.9(8) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C16 122.7(9) . . ? N2 C15 C13 118.1(8) . . ? C16 C15 C13 119.2(10) . . ? C15 C16 C17 116.9(10) . . ? C15 C16 H16 121.6 . . ? C17 C16 H16 121.6 . . ? C18 C17 C16 120.8(10) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 119.0(10) . . ? C17 C18 H18 120.5 . . ? C19 C18 H18 120.5 . . ? N2 C19 C18 120.2(9) . . ? N2 C19 C20 121.3(9) . . ? C18 C19 C20 118.1(9) . . ? C21 C20 C25 117.2(9) . . ? C21 C20 C19 122.4(9) . . ? C25 C20 C19 120.2(8) . . ? C22 C21 C20 121.4(9) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C21 C22 C23 119.4(9) . . ? C21 C22 H22 120.3 . . ? C23 C22 H22 120.3 . . ? C24 C23 C22 119.3(9) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? C25 C24 C23 121.7(9) . . ? C25 C24 C26 121.3(8) . . ? C23 C24 C26 116.9(9) . . ? C24 C25 O1 118.8(8) . . ? C24 C25 C20 120.9(8) . . ? O1 C25 C20 120.4(8) . . ? N3 C26 C27 120.5(9) . . ? N3 C26 C24 119.0(9) . . ? C27 C26 C24 120.4(9) . . ? C28 C27 C26 121.5(10) . . ? C28 C27 H27 119.3 . . ? C26 C27 H27 119.3 . . ? C27 C28 C29 118.4(10) . . ? C27 C28 H28 120.8 . . ? C29 C28 H28 120.8 . . ? C30 C29 C28 116.9(10) . . ? C30 C29 H29 121.6 . . ? C28 C29 H29 121.6 . . ? N3 C30 C29 125.3(9) . . ? N3 C30 C31 114.6(9) . . ? C29 C30 C31 119.9(9) . . ? N4 C31 C32 126.2(9) . . ? N4 C31 C30 115.2(9) . . ? C32 C31 C30 118.5(9) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C38 119.4(9) . . ? C34 C33 N4 121.9(8) . . ? C38 C33 N4 118.6(8) . . ? C33 C34 C35 122.8(8) . . ? C33 C34 C42 121.4(8) . . ? C35 C34 C42 115.7(8) . . ? C36 C35 C34 116.7(9) . . ? C36 C35 H35 121.7 . . ? C34 C35 H35 121.7 . . ? C37 C36 C35 121.1(9) . . ? C37 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C38 C37 C36 120.3(9) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C33 119.7(9) . . ? C37 C38 C39 117.6(8) . . ? C33 C38 C39 122.7(9) . . ? C40 C39 C41 111.0(8) . . ? C40 C39 C38 111.8(10) . . ? C41 C39 C38 110.5(9) . . ? C40 C39 H39 107.8 . . ? C41 C39 H39 107.8 . . ? C38 C39 H39 107.8 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C44 C42 C43 111.8(9) . . ? C44 C42 C34 111.8(8) . . ? C43 C42 C34 108.9(7) . . ? C44 C42 H42 108.1 . . ? C43 C42 H42 108.1 . . ? C34 C42 H42 108.1 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O2 C45 N5 120.3(8) . . ? O2 C45 C46 119.8(9) . . ? N5 C45 C46 119.8(8) . . ? C47 C46 C45 119.7(10) . . ? C47 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C46 C47 C48 119.6(10) . . ? C46 C47 H47 120.2 . . ? C48 C47 H47 120.2 . . ? C49 C48 C47 118.4(10) . . ? C49 C48 H48 120.8 . . ? C47 C48 H48 120.8 . . ? C48 C49 N5 125.0(10) . . ? C48 C49 H49 117.5 . . ? N5 C49 H49 117.5 . . ? O3 C50 N6 116.0(8) . . ? O3 C50 C51 123.6(9) . . ? N6 C50 C51 120.4(10) . . ? C50 C51 C52 118.9(10) . . ? C50 C51 H51 120.5 . . ? C52 C51 H51 120.5 . . ? C53 C52 C51 120.4(9) . . ? C53 C52 H52 119.8 . . ? C51 C52 H52 119.8 . . ? C54 C53 C52 116.9(10) . . ? C54 C53 H53 121.5 . . ? C52 C53 H53 121.5 . . ? C53 C54 N6 124.3(9) . . ? C53 C54 H54 117.9 . . ? N6 C54 H54 117.9 . . ? 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 O3 Zn2 O1 C25 30.0(7) . . . . ? N5 Zn2 O1 C25 137.9(7) . . . . ? Cl2 Zn2 O1 C25 -94.2(6) . . . . ? O3 Zn2 O1 Zn1 -174.8(3) . . . . ? N5 Zn2 O1 Zn1 -66.9(3) . . . . ? Cl2 Zn2 O1 Zn1 60.9(3) . . . . ? O2 Zn1 O1 C25 -156.2(6) . . . . ? N1 Zn1 O1 C25 109.9(7) . . . . ? N2 Zn1 O1 C25 55.4(6) . . . . ? Cl1 Zn1 O1 C25 -49.9(6) . . . . ? O2 Zn1 O1 Zn2 48.3(3) . . . . ? N1 Zn1 O1 Zn2 -45.6(5) . . . . ? N2 Zn1 O1 Zn2 -100.1(3) . . . . ? Cl1 Zn1 O1 Zn2 154.6(2) . . . . ? O1 Zn1 O2 C45 -1.6(9) . . . . ? N1 Zn1 O2 C45 139.3(9) . . . . ? N2 Zn1 O2 C45 70.3(11) . . . . ? Cl1 Zn1 O2 C45 -105.1(9) . . . . ? N5 Zn2 O3 C50 135.7(7) . . . . ? O1 Zn2 O3 C50 -120.7(7) . . . . ? Cl2 Zn2 O3 C50 -1.0(7) . . . . ? O2 Zn1 N1 C13 -147.3(6) . . . . ? O1 Zn1 N1 C13 -54.7(7) . . . . ? N2 Zn1 N1 C13 1.1(6) . . . . ? Cl1 Zn1 N1 C13 103.8(6) . . . . ? O2 Zn1 N1 C1 35.2(6) . . . . ? O1 Zn1 N1 C1 127.8(6) . . . . ? N2 Zn1 N1 C1 -176.4(6) . . . . ? Cl1 Zn1 N1 C1 -73.7(6) . . . . ? O2 Zn1 N2 C19 -105.2(8) . . . . ? O1 Zn1 N2 C19 -30.9(7) . . . . ? N1 Zn1 N2 C19 -178.9(7) . . . . ? Cl1 Zn1 N2 C19 70.2(7) . . . . ? O2 Zn1 N2 C15 69.5(7) . . . . ? O1 Zn1 N2 C15 143.9(6) . . . . ? N1 Zn1 N2 C15 -4.1(5) . . . . ? Cl1 Zn1 N2 C15 -115.1(5) . . . . ? N6 Zn3 N3 C30 100.3(6) . . . . ? N4 Zn3 N3 C30 -5.1(6) . . . . ? Cl3 Zn3 N3 C30 -118.9(5) . . . . ? N6 Zn3 N3 C26 -64.8(8) . . . . ? N4 Zn3 N3 C26 -170.2(7) . . . . ? Cl3 Zn3 N3 C26 76.0(7) . . . . ? N6 Zn3 N4 C31 -123.5(6) . . . . ? N3 Zn3 N4 C31 -0.9(6) . . . . ? Cl3 Zn3 N4 C31 119.5(6) . . . . ? N6 Zn3 N4 C33 52.0(7) . . . . ? N3 Zn3 N4 C33 174.6(6) . . . . ? Cl3 Zn3 N4 C33 -65.0(6) . . . . ? O3 Zn2 N5 C49 -30.6(7) . . . . ? O1 Zn2 N5 C49 -137.5(7) . . . . ? Cl2 Zn2 N5 C49 103.3(7) . . . . ? O3 Zn2 N5 C45 147.4(6) . . . . ? O1 Zn2 N5 C45 40.6(6) . . . . ? Cl2 Zn2 N5 C45 -78.7(6) . . . . ? N3 Zn3 N6 C50 9.3(7) . . . . ? N4 Zn3 N6 C50 100.0(6) . . . . ? Cl3 Zn3 N6 C50 -136.8(6) . . . . ? N3 Zn3 N6 C54 -176.8(6) . . . . ? N4 Zn3 N6 C54 -86.1(7) . . . . ? Cl3 Zn3 N6 C54 37.1(7) . . . . ? C13 N1 C1 C6 -86.6(11) . . . . ? Zn1 N1 C1 C6 90.9(9) . . . . ? C13 N1 C1 C2 94.6(10) . . . . ? Zn1 N1 C1 C2 -87.9(9) . . . . ? C6 C1 C2 C3 -3.3(15) . . . . ? N1 C1 C2 C3 175.6(8) . . . . ? C6 C1 C2 C10 177.2(9) . . . . ? N1 C1 C2 C10 -4.0(13) . . . . ? C1 C2 C3 C4 2.8(16) . . . . ? C10 C2 C3 C4 -177.7(10) . . . . ? C2 C3 C4 C5 -0.1(19) . . . . ? C3 C4 C5 C6 -2(2) . . . . ? C2 C1 C6 C5 1.0(16) . . . . ? N1 C1 C6 C5 -177.8(10) . . . . ? C2 C1 C6 C7 -177.1(10) . . . . ? N1 C1 C6 C7 4.1(15) . . . . ? C4 C5 C6 C1 2(2) . . . . ? C4 C5 C6 C7 -179.9(13) . . . . ? C1 C6 C7 C8 -121.5(12) . . . . ? C5 C6 C7 C8 60.4(16) . . . . ? C1 C6 C7 C9 115.8(12) . . . . ? C5 C6 C7 C9 -62.3(15) . . . . ? C3 C2 C10 C11 83.1(11) . . . . ? C1 C2 C10 C11 -97.4(11) . . . . ? C3 C2 C10 C12 -40.1(12) . . . . ? C1 C2 C10 C12 139.5(9) . . . . ? C1 N1 C13 C14 0.1(12) . . . . ? Zn1 N1 C13 C14 -177.5(6) . . . . ? C1 N1 C13 C15 179.5(7) . . . . ? Zn1 N1 C13 C15 1.8(9) . . . . ? C19 N2 C15 C16 3.1(12) . . . . ? Zn1 N2 C15 C16 -172.0(6) . . . . ? C19 N2 C15 C13 -178.3(7) . . . . ? Zn1 N2 C15 C13 6.6(9) . . . . ? N1 C13 C15 N2 -5.8(11) . . . . ? C14 C13 C15 N2 173.6(7) . . . . ? N1 C13 C15 C16 172.9(7) . . . . ? C14 C13 C15 C16 -7.7(12) . . . . ? N2 C15 C16 C17 -1.5(13) . . . . ? C13 C15 C16 C17 179.9(7) . . . . ? C15 C16 C17 C18 0.1(13) . . . . ? C16 C17 C18 C19 -0.2(14) . . . . ? C15 N2 C19 C18 -3.2(12) . . . . ? Zn1 N2 C19 C18 171.2(6) . . . . ? C15 N2 C19 C20 -176.3(7) . . . . ? Zn1 N2 C19 C20 -1.9(12) . . . . ? C17 C18 C19 N2 1.8(13) . . . . ? C17 C18 C19 C20 175.1(8) . . . . ? N2 C19 C20 C21 -155.4(8) . . . . ? C18 C19 C20 C21 31.4(12) . . . . ? N2 C19 C20 C25 29.0(13) . . . . ? C18 C19 C20 C25 -144.2(8) . . . . ? C25 C20 C21 C22 -0.1(14) . . . . ? C19 C20 C21 C22 -175.9(9) . . . . ? C20 C21 C22 C23 -0.2(14) . . . . ? C21 C22 C23 C24 -1.0(14) . . . . ? C22 C23 C24 C25 2.7(14) . . . . ? C22 C23 C24 C26 -174.8(8) . . . . ? C23 C24 C25 O1 178.8(8) . . . . ? C26 C24 C25 O1 -3.8(13) . . . . ? C23 C24 C25 C20 -3.1(14) . . . . ? C26 C24 C25 C20 174.3(8) . . . . ? Zn2 O1 C25 C24 -78.3(9) . . . . ? Zn1 O1 C25 C24 129.8(7) . . . . ? Zn2 O1 C25 C20 103.6(8) . . . . ? Zn1 O1 C25 C20 -48.3(10) . . . . ? C21 C20 C25 C24 1.8(13) . . . . ? C19 C20 C25 C24 177.6(8) . . . . ? C21 C20 C25 O1 179.9(8) . . . . ? C19 C20 C25 O1 -4.3(12) . . . . ? C30 N3 C26 C27 -1.7(12) . . . . ? Zn3 N3 C26 C27 162.9(6) . . . . ? C30 N3 C26 C24 175.3(7) . . . . ? Zn3 N3 C26 C24 -20.1(11) . . . . ? C25 C24 C26 N3 129.0(9) . . . . ? C23 C24 C26 N3 -53.4(11) . . . . ? C25 C24 C26 C27 -54.0(12) . . . . ? C23 C24 C26 C27 123.5(10) . . . . ? N3 C26 C27 C28 2.1(14) . . . . ? C24 C26 C27 C28 -174.8(8) . . . . ? C26 C27 C28 C29 -2.4(14) . . . . ? C27 C28 C29 C30 2.3(13) . . . . ? C26 N3 C30 C29 1.8(13) . . . . ? Zn3 N3 C30 C29 -164.9(7) . . . . ? C26 N3 C30 C31 176.2(7) . . . . ? Zn3 N3 C30 C31 9.5(9) . . . . ? C28 C29 C30 N3 -2.1(14) . . . . ? C28 C29 C30 C31 -176.2(8) . . . . ? C33 N4 C31 C32 9.2(13) . . . . ? Zn3 N4 C31 C32 -175.3(7) . . . . ? C33 N4 C31 C30 -169.5(7) . . . . ? Zn3 N4 C31 C30 6.0(9) . . . . ? N3 C30 C31 N4 -10.5(11) . . . . ? C29 C30 C31 N4 164.2(8) . . . . ? N3 C30 C31 C32 170.7(7) . . . . ? C29 C30 C31 C32 -14.6(12) . . . . ? C31 N4 C33 C34 -94.7(11) . . . . ? Zn3 N4 C33 C34 90.1(9) . . . . ? C31 N4 C33 C38 85.0(11) . . . . ? Zn3 N4 C33 C38 -90.2(9) . . . . ? C38 C33 C34 C35 1.6(14) . . . . ? N4 C33 C34 C35 -178.7(8) . . . . ? C38 C33 C34 C42 178.0(8) . . . . ? N4 C33 C34 C42 -2.3(13) . . . . ? C33 C34 C35 C36 -0.3(13) . . . . ? C42 C34 C35 C36 -176.8(8) . . . . ? C34 C35 C36 C37 -1.7(14) . . . . ? C35 C36 C37 C38 2.4(15) . . . . ? C36 C37 C38 C33 -1.0(15) . . . . ? C36 C37 C38 C39 178.6(10) . . . . ? C34 C33 C38 C37 -1.0(14) . . . . ? N4 C33 C38 C37 179.3(9) . . . . ? C34 C33 C38 C39 179.5(10) . . . . ? N4 C33 C38 C39 -0.2(15) . . . . ? C37 C38 C39 C40 -45.8(13) . . . . ? C33 C38 C39 C40 133.8(10) . . . . ? C37 C38 C39 C41 78.4(13) . . . . ? C33 C38 C39 C41 -102.1(11) . . . . ? C33 C34 C42 C44 -123.0(10) . . . . ? C35 C34 C42 C44 53.6(10) . . . . ? C33 C34 C42 C43 113.0(10) . . . . ? C35 C34 C42 C43 -70.4(10) . . . . ? Zn1 O2 C45 N5 -28.8(14) . . . . ? Zn1 O2 C45 C46 154.3(7) . . . . ? C49 N5 C45 O2 -179.5(8) . . . . ? Zn2 N5 C45 O2 2.3(10) . . . . ? C49 N5 C45 C46 -2.6(12) . . . . ? Zn2 N5 C45 C46 179.3(6) . . . . ? O2 C45 C46 C47 -179.6(9) . . . . ? N5 C45 C46 C47 3.4(14) . . . . ? C45 C46 C47 C48 -3.1(16) . . . . ? C46 C47 C48 C49 1.9(17) . . . . ? C47 C48 C49 N5 -1.2(17) . . . . ? C45 N5 C49 C48 1.5(14) . . . . ? Zn2 N5 C49 C48 179.6(9) . . . . ? Zn2 O3 C50 N6 155.7(6) . . . . ? Zn2 O3 C50 C51 -22.8(12) . . . . ? C54 N6 C50 O3 -178.6(7) . . . . ? Zn3 N6 C50 O3 -4.6(10) . . . . ? C54 N6 C50 C51 0.0(12) . . . . ? Zn3 N6 C50 C51 174.0(6) . . . . ? O3 C50 C51 C52 179.7(8) . . . . ? N6 C50 C51 C52 1.3(13) . . . . ? C50 C51 C52 C53 1.0(14) . . . . ? C51 C52 C53 C54 -4.3(15) . . . . ? C52 C53 C54 N6 5.9(16) . . . . ? C50 N6 C54 C53 -3.8(14) . . . . ? Zn3 N6 C54 C53 -177.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.577 _refine_diff_density_min -0.731 _refine_diff_density_rms 0.102