# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rp13 #TrackingRef 'web_deposit_cif_file_0_RafalPetrus_1354873678.RP13.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H56 O24 Zn4, C H2 Cl2' _chemical_formula_sum 'C65 H58 Cl2 O24 Zn4' _chemical_formula_weight 1555.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.260(3) _cell_length_b 12.517(4) _cell_length_c 12.752(4) _cell_angle_alpha 66.13(3) _cell_angle_beta 75.17(3) _cell_angle_gamma 76.07(3) _cell_volume 1569.6(8) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 10350 _cell_measurement_theta_min 2.8125 _cell_measurement_theta_max 36.8418 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.277 _exptl_crystal_size_mid 0.211 _exptl_crystal_size_min 0.142 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 794 _exptl_absorpt_coefficient_mu 1.679 _exptl_absorpt_correction_T_min 0.722 _exptl_absorpt_correction_T_max 0.821 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED (Oxford Diffraction, 2007) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'KUMA KM4 CCD \k-geometry diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17541 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0400 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 27.00 _reflns_number_total 6833 _reflns_number_gt 5207 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2007)' _computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2007)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2007)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _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^)+(0.0522P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6833 _refine_ls_number_parameters 446 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0336 _refine_ls_wR_factor_ref 0.0844 _refine_ls_wR_factor_gt 0.0800 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.975 _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 0.61729(2) 0.43889(2) 0.71465(2) 0.02304(8) Uani 1 1 d . . . Zn2 Zn 0.38934(2) 0.43391(2) 0.58109(2) 0.01830(8) Uani 1 1 d . . . O1 O 0.69404(16) 0.42513(16) 0.83946(16) 0.0304(4) Uani 1 1 d . . . O2 O 0.72625(16) 0.27482(16) 0.71595(16) 0.0286(4) Uani 1 1 d . . . O3 O 0.85452(18) 0.10494(17) 0.77852(17) 0.0377(5) Uani 1 1 d . . . O4 O 0.68827(14) 0.54160(15) 0.55884(14) 0.0219(4) Uani 1 1 d . . . O5 O 0.52671(15) 0.61353(15) 0.72790(15) 0.0256(4) Uani 1 1 d . . . O6 O 0.54868(16) 0.78871(16) 0.72117(17) 0.0309(4) Uani 1 1 d . . . O7 O 0.43078(14) 0.60104(14) 0.50854(14) 0.0191(3) Uani 1 1 d . . . O8 O 0.21811(14) 0.50415(15) 0.65950(15) 0.0231(4) Uani 1 1 d . . . O9 O 0.08538(15) 0.62284(16) 0.74141(16) 0.0293(4) Uani 1 1 d . . . O10 O 0.45811(14) 0.38966(14) 0.73381(14) 0.0217(3) Uani 1 1 d . . . O11 O 0.32607(15) 0.27261(15) 0.67263(15) 0.0234(4) Uani 1 1 d . . . O12 O 0.23774(17) 0.13084(16) 0.82350(17) 0.0342(4) Uani 1 1 d . . . C1 C 0.7692(2) 0.3386(2) 0.8993(2) 0.0232(5) Uani 1 1 d . . . C2 C 0.8048(2) 0.3523(2) 0.9925(2) 0.0265(5) Uani 1 1 d . . . H2 H 0.7729 0.4233 1.0074 0.032 Uiso 1 1 calc R . . C3 C 0.8827(2) 0.2672(2) 1.0604(2) 0.0291(6) Uani 1 1 d . . . H3 H 0.9055 0.2804 1.1204 0.035 Uiso 1 1 calc R . . C4 C 0.9293(3) 0.1615(3) 1.0432(3) 0.0358(6) Uani 1 1 d . . . H4 H 0.9818 0.1014 1.0924 0.043 Uiso 1 1 calc R . . C5 C 0.8986(2) 0.1445(2) 0.9542(2) 0.0324(6) Uani 1 1 d . . . H5 H 0.9316 0.0724 0.9418 0.039 Uiso 1 1 calc R . . C6 C 0.8201(2) 0.2306(2) 0.8810(2) 0.0241(5) Uani 1 1 d . . . C7 C 0.7943(2) 0.2093(2) 0.7855(2) 0.0266(5) Uani 1 1 d . . . C8 C 0.8342(3) 0.0745(3) 0.6874(3) 0.0428(7) Uani 1 1 d . . . H8A H 0.8957 0.0065 0.6801 0.064 Uiso 1 1 calc R . . H8B H 0.8427 0.1420 0.6134 0.064 Uiso 1 1 calc R . . H8C H 0.7504 0.0543 0.7068 0.064 Uiso 1 1 calc R . . C9 C 0.7578(2) 0.6162(2) 0.5577(2) 0.0223(5) Uani 1 1 d . . . C10 C 0.8783(2) 0.6171(2) 0.4931(2) 0.0291(6) Uani 1 1 d . . . H10 H 0.9090 0.5659 0.4506 0.035 Uiso 1 1 calc R . . C11 C 0.9538(2) 0.6912(2) 0.4897(3) 0.0332(6) Uani 1 1 d . . . H11 H 1.0364 0.6887 0.4471 0.040 Uiso 1 1 calc R . . C12 C 0.9089(2) 0.7692(2) 0.5484(2) 0.0325(6) Uani 1 1 d . . . H12 H 0.9603 0.8211 0.5450 0.039 Uiso 1 1 calc R . . C13 C 0.7896(2) 0.7712(2) 0.6116(2) 0.0292(6) Uani 1 1 d . . . H13 H 0.7589 0.8251 0.6511 0.035 Uiso 1 1 calc R . . C14 C 0.7132(2) 0.6946(2) 0.6183(2) 0.0237(5) Uani 1 1 d . . . C15 C 0.5894(2) 0.6932(2) 0.6921(2) 0.0249(5) Uani 1 1 d . . . C16 C 0.4316(2) 0.7865(3) 0.8016(3) 0.0390(7) Uani 1 1 d . . . H16A H 0.4109 0.8581 0.8204 0.059 Uiso 1 1 calc R . . H16B H 0.4386 0.7167 0.8731 0.059 Uiso 1 1 calc R . . H16C H 0.3659 0.7832 0.7657 0.059 Uiso 1 1 calc R . . C17 C 0.3706(2) 0.6971(2) 0.5295(2) 0.0200(5) Uani 1 1 d . . . C18 C 0.4250(2) 0.8016(2) 0.4756(2) 0.0261(5) Uani 1 1 d . . . H18 H 0.5046 0.7996 0.4272 0.031 Uiso 1 1 calc R . . C19 C 0.3677(2) 0.9058(2) 0.4904(2) 0.0280(6) Uani 1 1 d . . . H19 H 0.4080 0.9737 0.4525 0.034 Uiso 1 1 calc R . . C20 C 0.2505(2) 0.9130(2) 0.5607(2) 0.0284(6) Uani 1 1 d . . . H20 H 0.2094 0.9853 0.5696 0.034 Uiso 1 1 calc R . . C21 C 0.1967(2) 0.8123(2) 0.6165(2) 0.0245(5) Uani 1 1 d . . . H21 H 0.1181 0.8157 0.6661 0.029 Uiso 1 1 calc R . . C22 C 0.2531(2) 0.7042(2) 0.6031(2) 0.0205(5) Uani 1 1 d . . . C23 C 0.1881(2) 0.6014(2) 0.6676(2) 0.0214(5) Uani 1 1 d . . . C24 C 0.0145(3) 0.5261(3) 0.8059(3) 0.0401(7) Uani 1 1 d . . . H24A H -0.0518 0.5469 0.8645 0.060 Uiso 1 1 calc R . . H24B H 0.0696 0.4548 0.8447 0.060 Uiso 1 1 calc R . . H24C H -0.0223 0.5114 0.7522 0.060 Uiso 1 1 calc R . . C25 C 0.3872(2) 0.3489(2) 0.8399(2) 0.0237(5) Uani 1 1 d . . . C26 C 0.3939(2) 0.3861(2) 0.9282(2) 0.0285(6) Uani 1 1 d . . . H26 H 0.4484 0.4402 0.9124 0.034 Uiso 1 1 calc R . . C27 C 0.3221(3) 0.3448(2) 1.0380(2) 0.0337(6) Uani 1 1 d . . . H27 H 0.3272 0.3715 1.0964 0.040 Uiso 1 1 calc R . . C28 C 0.2433(3) 0.2655(3) 1.0632(3) 0.0388(7) Uani 1 1 d . . . H28 H 0.1947 0.2373 1.1389 0.047 Uiso 1 1 calc R . . C29 C 0.2354(3) 0.2276(2) 0.9793(2) 0.0349(6) Uani 1 1 d . . . H29 H 0.1816 0.1722 0.9974 0.042 Uiso 1 1 calc R . . C30 C 0.3056(2) 0.2690(2) 0.8664(2) 0.0255(5) Uani 1 1 d . . . C31 C 0.2919(2) 0.2275(2) 0.7783(2) 0.0252(5) Uani 1 1 d . . . C32 C 0.2229(3) 0.0868(3) 0.7388(3) 0.0440(8) Uani 1 1 d . . . H32A H 0.1927 0.0106 0.7797 0.066 Uiso 1 1 calc R . . H32B H 0.3032 0.0766 0.6884 0.066 Uiso 1 1 calc R . . H32C H 0.1628 0.1436 0.6912 0.066 Uiso 1 1 calc R . . Cl1 Cl 0.5273(4) 0.0069(5) 0.8924(5) 0.117(2) Uani 0.50 1 d P A -1 Cl2 Cl 0.4605(3) -0.0349(4) 1.1398(4) 0.0880(15) Uani 0.50 1 d P A -1 C33 C 0.5480(6) 0.0435(6) 1.0085(7) 0.0499(18) Uani 0.50 1 d P A -1 H33A H 0.6371 0.0241 1.0150 0.060 Uiso 0.50 1 calc PR A -1 H33B H 0.5219 0.1295 0.9909 0.060 Uiso 0.50 1 calc PR A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.02063(15) 0.02445(16) 0.02675(17) -0.00971(13) -0.00807(12) -0.00363(11) Zn2 0.01543(13) 0.01945(15) 0.02170(16) -0.00914(12) -0.00233(10) -0.00390(10) O1 0.0320(9) 0.0295(10) 0.0363(11) -0.0172(9) -0.0177(8) 0.0051(8) O2 0.0317(9) 0.0274(10) 0.0310(10) -0.0139(9) -0.0131(8) 0.0012(8) O3 0.0488(12) 0.0307(11) 0.0412(12) -0.0202(10) -0.0237(10) 0.0093(9) O4 0.0196(8) 0.0252(9) 0.0255(9) -0.0110(8) -0.0056(7) -0.0071(7) O5 0.0205(8) 0.0268(9) 0.0309(10) -0.0117(8) -0.0049(7) -0.0037(7) O6 0.0265(9) 0.0302(10) 0.0418(12) -0.0203(9) -0.0073(8) -0.0009(8) O7 0.0171(7) 0.0175(8) 0.0231(9) -0.0085(7) -0.0028(6) -0.0026(6) O8 0.0186(8) 0.0240(9) 0.0277(10) -0.0122(8) 0.0000(7) -0.0046(7) O9 0.0233(9) 0.0274(10) 0.0346(11) -0.0149(9) 0.0066(8) -0.0057(7) O10 0.0218(8) 0.0244(9) 0.0202(9) -0.0082(8) -0.0026(7) -0.0072(7) O11 0.0225(8) 0.0218(9) 0.0266(10) -0.0089(8) -0.0024(7) -0.0069(7) O12 0.0380(10) 0.0303(10) 0.0356(11) -0.0106(9) 0.0004(8) -0.0176(8) C1 0.0188(11) 0.0288(14) 0.0222(13) -0.0081(11) -0.0042(9) -0.0058(10) C2 0.0266(12) 0.0311(14) 0.0249(14) -0.0131(12) -0.0031(10) -0.0064(11) C3 0.0308(13) 0.0363(15) 0.0232(14) -0.0098(12) -0.0075(11) -0.0097(11) C4 0.0365(15) 0.0339(16) 0.0375(17) -0.0095(14) -0.0191(13) 0.0005(12) C5 0.0343(14) 0.0279(14) 0.0363(16) -0.0136(13) -0.0125(12) 0.0028(11) C6 0.0209(12) 0.0283(14) 0.0234(13) -0.0086(11) -0.0040(10) -0.0055(10) C7 0.0249(12) 0.0246(13) 0.0305(15) -0.0105(12) -0.0062(11) -0.0021(10) C8 0.060(2) 0.0363(17) 0.0411(18) -0.0227(15) -0.0203(15) 0.0035(14) C9 0.0191(11) 0.0220(12) 0.0271(14) -0.0067(11) -0.0098(10) -0.0036(9) C10 0.0209(12) 0.0333(15) 0.0384(16) -0.0180(13) -0.0080(11) -0.0021(10) C11 0.0189(12) 0.0397(16) 0.0457(18) -0.0179(14) -0.0081(11) -0.0062(11) C12 0.0255(13) 0.0355(15) 0.0433(17) -0.0141(14) -0.0124(12) -0.0109(11) C13 0.0295(13) 0.0279(14) 0.0364(16) -0.0140(13) -0.0140(11) -0.0030(11) C14 0.0195(11) 0.0261(13) 0.0273(14) -0.0095(11) -0.0079(10) -0.0034(10) C15 0.0253(12) 0.0249(13) 0.0275(14) -0.0105(12) -0.0120(10) -0.0001(10) C16 0.0262(14) 0.0481(18) 0.0505(19) -0.0311(16) -0.0042(13) 0.0010(12) C17 0.0183(11) 0.0217(12) 0.0223(13) -0.0096(11) -0.0075(9) -0.0004(9) C18 0.0221(12) 0.0243(13) 0.0342(15) -0.0137(12) -0.0043(10) -0.0032(10) C19 0.0284(13) 0.0223(13) 0.0358(16) -0.0113(12) -0.0062(11) -0.0064(10) C20 0.0304(13) 0.0251(14) 0.0354(16) -0.0175(12) -0.0084(11) -0.0003(11) C21 0.0218(11) 0.0274(13) 0.0274(14) -0.0143(12) -0.0066(10) 0.0007(10) C22 0.0185(11) 0.0244(13) 0.0213(13) -0.0104(11) -0.0057(9) -0.0021(9) C23 0.0159(11) 0.0263(13) 0.0249(13) -0.0126(11) -0.0053(9) -0.0009(9) C24 0.0275(14) 0.0332(16) 0.053(2) -0.0189(15) 0.0166(13) -0.0115(12) C25 0.0192(11) 0.0253(13) 0.0264(14) -0.0123(11) -0.0030(10) 0.0012(10) C26 0.0327(14) 0.0256(14) 0.0281(15) -0.0105(12) -0.0094(11) -0.0006(11) C27 0.0434(16) 0.0302(15) 0.0240(15) -0.0118(12) -0.0063(12) 0.0042(12) C28 0.0460(17) 0.0355(16) 0.0234(15) -0.0072(13) 0.0040(12) -0.0029(13) C29 0.0364(15) 0.0281(15) 0.0328(16) -0.0072(13) 0.0027(12) -0.0080(12) C30 0.0255(12) 0.0221(13) 0.0236(14) -0.0057(11) -0.0005(10) -0.0028(10) C31 0.0175(11) 0.0203(13) 0.0350(16) -0.0089(12) -0.0015(10) -0.0035(9) C32 0.0543(19) 0.0359(17) 0.051(2) -0.0177(16) -0.0057(15) -0.0251(15) Cl1 0.099(4) 0.115(4) 0.196(5) -0.119(4) -0.087(3) 0.052(3) Cl2 0.0332(13) 0.0524(15) 0.121(3) 0.0048(15) 0.0176(14) -0.0036(11) C33 0.029(3) 0.033(4) 0.082(6) -0.017(4) -0.010(3) -0.001(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 O1 1.9287(17) . ? Zn1 O10 1.9590(16) . ? Zn1 O4 1.9632(19) . ? Zn1 O2 2.1196(19) . ? Zn1 O5 2.2326(19) . ? Zn2 O7 2.0329(18) . ? Zn2 O4 2.0661(17) 2_666 ? Zn2 O11 2.0750(19) . ? Zn2 O10 2.0956(17) . ? Zn2 O7 2.0960(17) 2_666 ? Zn2 O8 2.0972(17) . ? Zn2 Zn2 3.1310(14) 2_666 ? O1 C1 1.301(3) . ? O2 C7 1.226(3) . ? O3 C7 1.346(3) . ? O3 C8 1.444(3) . ? O4 C9 1.349(3) . ? O4 Zn2 2.0661(17) 2_666 ? O5 C15 1.227(3) . ? O6 C15 1.336(3) . ? O6 C16 1.447(3) . ? O7 C17 1.323(3) . ? O7 Zn2 2.0960(17) 2_666 ? O8 C23 1.222(3) . ? O9 C23 1.339(3) . ? O9 C24 1.450(3) . ? O10 C25 1.347(3) . ? O11 C31 1.227(3) . ? O12 C31 1.334(3) . ? O12 C32 1.455(3) . ? C1 C6 1.423(3) . ? C1 C2 1.430(3) . ? C2 C3 1.359(4) . ? C2 H2 0.9500 . ? C3 C4 1.384(4) . ? C3 H3 0.9500 . ? C4 C5 1.373(4) . ? C4 H4 0.9500 . ? C5 C6 1.401(4) . ? C5 H5 0.9500 . ? C6 C7 1.456(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.396(4) . ? C9 C14 1.411(3) . ? C10 C11 1.383(3) . ? C10 H10 0.9500 . ? C11 C12 1.390(4) . ? C11 H11 0.9500 . ? C12 C13 1.379(4) . ? C12 H12 0.9500 . ? C13 C14 1.400(3) . ? C13 H13 0.9500 . ? C14 C15 1.469(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.416(3) . ? C17 C22 1.420(3) . ? C18 C19 1.373(3) . ? C18 H18 0.9500 . ? C19 C20 1.399(4) . ? C19 H19 0.9500 . ? C20 C21 1.372(4) . ? C20 H20 0.9500 . ? C21 C22 1.408(3) . ? C21 H21 0.9500 . ? C22 C23 1.468(3) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.403(3) . ? C25 C26 1.405(3) . ? C26 C27 1.384(4) . ? C26 H26 0.9500 . ? C27 C28 1.376(4) . ? C27 H27 0.9500 . ? C28 C29 1.364(4) . ? C28 H28 0.9500 . ? C29 C30 1.405(4) . ? C29 H29 0.9500 . ? C30 C31 1.469(3) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? Cl1 C33 1.798(9) . ? Cl2 C33 1.741(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? 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 O10 125.57(8) . . ? O1 Zn1 O4 115.10(8) . . ? O10 Zn1 O4 117.90(7) . . ? O1 Zn1 O2 88.01(7) . . ? O10 Zn1 O2 95.02(7) . . ? O4 Zn1 O2 99.25(8) . . ? O1 Zn1 O5 82.98(7) . . ? O10 Zn1 O5 93.10(7) . . ? O4 Zn1 O5 81.49(7) . . ? O2 Zn1 O5 170.32(6) . . ? O7 Zn2 O4 92.09(7) . 2_666 ? O7 Zn2 O11 171.27(6) . . ? O4 Zn2 O11 90.53(7) 2_666 . ? O7 Zn2 O10 94.93(7) . . ? O4 Zn2 O10 172.83(6) 2_666 . ? O11 Zn2 O10 82.31(7) . . ? O7 Zn2 O7 81.38(7) . 2_666 ? O4 Zn2 O7 91.56(7) 2_666 2_666 ? O11 Zn2 O7 106.87(7) . 2_666 ? O10 Zn2 O7 90.94(7) . 2_666 ? O7 Zn2 O8 86.84(7) . . ? O4 Zn2 O8 90.15(7) 2_666 . ? O11 Zn2 O8 84.83(7) . . ? O10 Zn2 O8 88.78(7) . . ? O7 Zn2 O8 168.15(6) 2_666 . ? O7 Zn2 Zn2 41.44(5) . 2_666 ? O4 Zn2 Zn2 92.40(5) 2_666 2_666 ? O11 Zn2 Zn2 146.73(5) . 2_666 ? O10 Zn2 Zn2 93.83(5) . 2_666 ? O7 Zn2 Zn2 39.94(5) 2_666 2_666 ? O8 Zn2 Zn2 128.27(5) . 2_666 ? C1 O1 Zn1 130.66(15) . . ? C7 O2 Zn1 126.80(16) . . ? C7 O3 C8 117.2(2) . . ? C9 O4 Zn1 114.98(14) . . ? C9 O4 Zn2 123.54(15) . 2_666 ? Zn1 O4 Zn2 118.48(8) . 2_666 ? C15 O5 Zn1 118.87(16) . . ? C15 O6 C16 115.1(2) . . ? C17 O7 Zn2 129.58(15) . . ? C17 O7 Zn2 130.81(14) . 2_666 ? Zn2 O7 Zn2 98.62(7) . 2_666 ? C23 O8 Zn2 128.09(16) . . ? C23 O9 C24 116.01(19) . . ? C25 O10 Zn1 120.94(14) . . ? C25 O10 Zn2 121.52(13) . . ? Zn1 O10 Zn2 116.51(8) . . ? C31 O11 Zn2 127.29(16) . . ? C31 O12 C32 115.0(2) . . ? O1 C1 C6 126.2(2) . . ? O1 C1 C2 117.5(2) . . ? C6 C1 C2 116.3(2) . . ? C3 C2 C1 122.2(2) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C2 C3 C4 120.8(2) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C5 C4 C3 119.2(2) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 C6 121.9(2) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C5 C6 C1 119.6(2) . . ? C5 C6 C7 119.4(2) . . ? C1 C6 C7 120.9(2) . . ? O2 C7 O3 120.4(2) . . ? O2 C7 C6 127.0(2) . . ? O3 C7 C6 112.7(2) . . ? O3 C8 H8A 109.5 . . ? O3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O4 C9 C10 118.9(2) . . ? O4 C9 C14 122.7(2) . . ? C10 C9 C14 118.4(2) . . ? C11 C10 C9 121.3(2) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? C10 C11 C12 120.1(2) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 119.8(2) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C12 C13 C14 120.8(2) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? C13 C14 C9 119.7(2) . . ? C13 C14 C15 119.7(2) . . ? C9 C14 C15 120.6(2) . . ? O5 C15 O6 120.9(2) . . ? O5 C15 C14 125.8(2) . . ? O6 C15 C14 113.3(2) . . ? O6 C16 H16A 109.5 . . ? O6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O7 C17 C18 119.0(2) . . ? O7 C17 C22 124.7(2) . . ? C18 C17 C22 116.3(2) . . ? C19 C18 C17 122.8(2) . . ? C19 C18 H18 118.6 . . ? C17 C18 H18 118.6 . . ? C18 C19 C20 120.6(2) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C21 C20 C19 118.0(2) . . ? C21 C20 H20 121.0 . . ? C19 C20 H20 121.0 . . ? C20 C21 C22 122.7(2) . . ? C20 C21 H21 118.7 . . ? C22 C21 H21 118.7 . . ? C21 C22 C17 119.6(2) . . ? C21 C22 C23 118.3(2) . . ? C17 C22 C23 122.1(2) . . ? O8 C23 O9 119.9(2) . . ? O8 C23 C22 127.1(2) . . ? O9 C23 C22 113.0(2) . . ? O9 C24 H24A 109.5 . . ? O9 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? O9 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O10 C25 C30 122.0(2) . . ? O10 C25 C26 120.0(2) . . ? C30 C25 C26 118.0(2) . . ? C27 C26 C25 120.8(3) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C28 C27 C26 120.6(3) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C29 C28 C27 119.8(3) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 121.1(3) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? C25 C30 C29 119.6(2) . . ? C25 C30 C31 121.2(2) . . ? C29 C30 C31 119.1(2) . . ? O11 C31 O12 120.5(2) . . ? O11 C31 C30 126.1(2) . . ? O12 C31 C30 113.4(2) . . ? O12 C32 H32A 109.5 . . ? O12 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? O12 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? Cl2 C33 Cl1 110.3(5) . . ? Cl2 C33 H33A 109.6 . . ? Cl1 C33 H33A 109.6 . . ? Cl2 C33 H33B 109.6 . . ? Cl1 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? 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 O10 Zn1 O1 C1 88.2(2) . . . . ? O4 Zn1 O1 C1 -105.8(2) . . . . ? O2 Zn1 O1 C1 -6.5(2) . . . . ? O5 Zn1 O1 C1 177.0(2) . . . . ? O1 Zn1 O2 C7 5.9(2) . . . . ? O10 Zn1 O2 C7 -119.6(2) . . . . ? O4 Zn1 O2 C7 121.0(2) . . . . ? O1 Zn1 O4 C9 -17.45(17) . . . . ? O10 Zn1 O4 C9 149.65(14) . . . . ? O2 Zn1 O4 C9 -109.60(15) . . . . ? O5 Zn1 O4 C9 60.63(15) . . . . ? O1 Zn1 O4 Zn2 -178.58(8) . . . 2_666 ? O10 Zn1 O4 Zn2 -11.48(12) . . . 2_666 ? O2 Zn1 O4 Zn2 89.27(9) . . . 2_666 ? O5 Zn1 O4 Zn2 -100.49(9) . . . 2_666 ? O1 Zn1 O5 C15 72.73(18) . . . . ? O10 Zn1 O5 C15 -161.80(18) . . . . ? O4 Zn1 O5 C15 -44.04(18) . . . . ? O4 Zn2 O7 C17 99.32(18) 2_666 . . . ? O10 Zn2 O7 C17 -79.21(18) . . . . ? O7 Zn2 O7 C17 -169.4(2) 2_666 . . . ? O8 Zn2 O7 C17 9.29(17) . . . . ? Zn2 Zn2 O7 C17 -169.4(2) 2_666 . . . ? O4 Zn2 O7 Zn2 -91.27(7) 2_666 . . 2_666 ? O10 Zn2 O7 Zn2 90.21(7) . . . 2_666 ? O7 Zn2 O7 Zn2 0.0 2_666 . . 2_666 ? O8 Zn2 O7 Zn2 178.70(7) . . . 2_666 ? O7 Zn2 O8 C23 -13.3(2) . . . . ? O4 Zn2 O8 C23 -105.4(2) 2_666 . . . ? O11 Zn2 O8 C23 164.1(2) . . . . ? O10 Zn2 O8 C23 81.7(2) . . . . ? O7 Zn2 O8 C23 -7.1(4) 2_666 . . . ? Zn2 Zn2 O8 C23 -12.2(2) 2_666 . . . ? O1 Zn1 O10 C25 4.6(2) . . . . ? O4 Zn1 O10 C25 -161.03(16) . . . . ? O2 Zn1 O10 C25 95.73(17) . . . . ? O5 Zn1 O10 C25 -79.01(17) . . . . ? O1 Zn1 O10 Zn2 173.16(7) . . . . ? O4 Zn1 O10 Zn2 7.56(11) . . . . ? O2 Zn1 O10 Zn2 -95.69(9) . . . . ? O5 Zn1 O10 Zn2 89.57(9) . . . . ? O7 Zn2 O10 C25 125.23(17) . . . . ? O11 Zn2 O10 C25 -46.44(17) . . . . ? O7 Zn2 O10 C25 -153.34(17) 2_666 . . . ? O8 Zn2 O10 C25 38.52(17) . . . . ? Zn2 Zn2 O10 C25 166.79(16) 2_666 . . . ? O7 Zn2 O10 Zn1 -43.28(9) . . . . ? O11 Zn2 O10 Zn1 145.05(9) . . . . ? O7 Zn2 O10 Zn1 38.15(9) 2_666 . . . ? O8 Zn2 O10 Zn1 -129.99(9) . . . . ? Zn2 Zn2 O10 Zn1 -1.72(8) 2_666 . . . ? O4 Zn2 O11 C31 -146.77(19) 2_666 . . . ? O10 Zn2 O11 C31 32.79(19) . . . . ? O7 Zn2 O11 C31 121.44(19) 2_666 . . . ? O8 Zn2 O11 C31 -56.67(19) . . . . ? Zn2 Zn2 O11 C31 118.04(18) 2_666 . . . ? Zn1 O1 C1 C6 3.8(4) . . . . ? Zn1 O1 C1 C2 -176.19(17) . . . . ? O1 C1 C2 C3 179.9(2) . . . . ? C6 C1 C2 C3 -0.1(4) . . . . ? C1 C2 C3 C4 -1.3(4) . . . . ? C2 C3 C4 C5 1.8(4) . . . . ? C3 C4 C5 C6 -0.8(4) . . . . ? C4 C5 C6 C1 -0.6(4) . . . . ? C4 C5 C6 C7 177.9(3) . . . . ? O1 C1 C6 C5 -178.9(2) . . . . ? C2 C1 C6 C5 1.0(4) . . . . ? O1 C1 C6 C7 2.6(4) . . . . ? C2 C1 C6 C7 -177.5(2) . . . . ? Zn1 O2 C7 O3 177.33(17) . . . . ? Zn1 O2 C7 C6 -2.5(4) . . . . ? C8 O3 C7 O2 -0.5(4) . . . . ? C8 O3 C7 C6 179.3(2) . . . . ? C5 C6 C7 O2 178.6(3) . . . . ? C1 C6 C7 O2 -2.9(4) . . . . ? C5 C6 C7 O3 -1.3(4) . . . . ? C1 C6 C7 O3 177.2(2) . . . . ? Zn1 O4 C9 C10 126.8(2) . . . . ? Zn2 O4 C9 C10 -73.1(3) 2_666 . . . ? Zn1 O4 C9 C14 -53.8(3) . . . . ? Zn2 O4 C9 C14 106.3(2) 2_666 . . . ? O4 C9 C10 C11 -179.5(2) . . . . ? C14 C9 C10 C11 1.1(4) . . . . ? C9 C10 C11 C12 -2.0(4) . . . . ? C10 C11 C12 C13 1.1(4) . . . . ? C11 C12 C13 C14 0.6(4) . . . . ? C12 C13 C14 C9 -1.4(4) . . . . ? C12 C13 C14 C15 176.2(2) . . . . ? O4 C9 C14 C13 -178.9(2) . . . . ? C10 C9 C14 C13 0.5(4) . . . . ? O4 C9 C14 C15 3.6(4) . . . . ? C10 C9 C14 C15 -177.0(2) . . . . ? Zn1 O5 C15 O6 -164.76(16) . . . . ? Zn1 O5 C15 C14 13.7(3) . . . . ? C16 O6 C15 O5 3.5(3) . . . . ? C16 O6 C15 C14 -175.1(2) . . . . ? C13 C14 C15 O5 -161.2(2) . . . . ? C9 C14 C15 O5 16.4(4) . . . . ? C13 C14 C15 O6 17.3(3) . . . . ? C9 C14 C15 O6 -165.1(2) . . . . ? Zn2 O7 C17 C18 173.71(15) . . . . ? Zn2 O7 C17 C18 7.6(3) 2_666 . . . ? Zn2 O7 C17 C22 -6.4(3) . . . . ? Zn2 O7 C17 C22 -172.54(15) 2_666 . . . ? O7 C17 C18 C19 178.4(2) . . . . ? C22 C17 C18 C19 -1.4(4) . . . . ? C17 C18 C19 C20 -0.1(4) . . . . ? C18 C19 C20 C21 1.7(4) . . . . ? C19 C20 C21 C22 -1.7(4) . . . . ? C20 C21 C22 C17 0.1(4) . . . . ? C20 C21 C22 C23 179.4(2) . . . . ? O7 C17 C22 C21 -178.5(2) . . . . ? C18 C17 C22 C21 1.4(3) . . . . ? O7 C17 C22 C23 2.3(3) . . . . ? C18 C17 C22 C23 -177.8(2) . . . . ? Zn2 O8 C23 O9 -165.65(15) . . . . ? Zn2 O8 C23 C22 14.6(3) . . . . ? C24 O9 C23 O8 -1.3(3) . . . . ? C24 O9 C23 C22 178.4(2) . . . . ? C21 C22 C23 O8 173.8(2) . . . . ? C17 C22 C23 O8 -7.0(4) . . . . ? C21 C22 C23 O9 -6.0(3) . . . . ? C17 C22 C23 O9 173.3(2) . . . . ? Zn1 O10 C25 C30 -152.22(18) . . . . ? Zn2 O10 C25 C30 39.8(3) . . . . ? Zn1 O10 C25 C26 27.6(3) . . . . ? Zn2 O10 C25 C26 -140.44(18) . . . . ? O10 C25 C26 C27 -179.8(2) . . . . ? C30 C25 C26 C27 0.0(4) . . . . ? C25 C26 C27 C28 0.6(4) . . . . ? C26 C27 C28 C29 -0.3(4) . . . . ? C27 C28 C29 C30 -0.7(4) . . . . ? O10 C25 C30 C29 178.8(2) . . . . ? C26 C25 C30 C29 -1.0(4) . . . . ? O10 C25 C30 C31 -1.2(4) . . . . ? C26 C25 C30 C31 179.0(2) . . . . ? C28 C29 C30 C25 1.3(4) . . . . ? C28 C29 C30 C31 -178.7(3) . . . . ? Zn2 O11 C31 O12 170.87(15) . . . . ? Zn2 O11 C31 C30 -9.9(3) . . . . ? C32 O12 C31 O11 -0.5(3) . . . . ? C32 O12 C31 C30 -179.8(2) . . . . ? C25 C30 C31 O11 -15.9(4) . . . . ? C29 C30 C31 O11 164.1(2) . . . . ? C25 C30 C31 O12 163.4(2) . . . . ? C29 C30 C31 O12 -16.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.665 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.081 _database_code_depnum_ccdc_archive 'CCDC 914673' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rp8 #TrackingRef 'web_deposit_cif_file_1_RafalPetrus_1354873678.RP8.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C26 H24 N2 O6 Zn), C7 H8' _chemical_formula_sum 'C59 H56 N4 O12 Zn2' _chemical_formula_weight 1143.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 27.674(4) _cell_length_b 12.210(2) _cell_length_c 15.867(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.47(2) _cell_angle_gamma 90.00 _cell_volume 5356.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 18612 _cell_measurement_theta_min 2.9015 _cell_measurement_theta_max 36.8810 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 0.963 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'KUMA KM4 CCD \k-geometry diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58176 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 27.00 _reflns_number_total 11695 _reflns_number_gt 7576 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2007)' _computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2007)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2007)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _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^)+(0.0461P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11695 _refine_ls_number_parameters 699 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0737 _refine_ls_goodness_of_fit_ref 0.871 _refine_ls_restrained_S_all 0.871 _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 0.443629(8) 0.085184(19) 0.232441(15) 0.01969(6) Uani 1 1 d . . . Zn2 Zn 0.057963(8) 0.962704(19) 0.262970(15) 0.02122(7) Uani 1 1 d . . . O1 O 0.44174(5) 0.21537(11) 0.15536(9) 0.0228(3) Uani 1 1 d . . . O2 O 0.39186(5) 0.01763(11) 0.13434(9) 0.0237(3) Uani 1 1 d . . . O3 O 0.31975(5) 0.02830(12) 0.06693(10) 0.0310(4) Uani 1 1 d . . . O4 O 0.43125(5) -0.04762(11) 0.30144(9) 0.0218(3) Uani 1 1 d . . . O5 O 0.37826(5) 0.14607(11) 0.28919(9) 0.0229(3) Uani 1 1 d . . . O6 O 0.29833(5) 0.12833(11) 0.29687(9) 0.0238(3) Uani 1 1 d . . . N1 N 0.50566(6) 0.01854(14) 0.17499(10) 0.0207(4) Uani 1 1 d . . . N2 N 0.48971(6) 0.15542(14) 0.32832(10) 0.0208(4) Uani 1 1 d . . . C1 C 0.40572(7) 0.25333(17) 0.10904(13) 0.0225(5) Uani 1 1 d . . . C2 C 0.40630(8) 0.36524(18) 0.08388(13) 0.0270(5) Uani 1 1 d . . . H2 H 0.4334 0.4089 0.1008 0.032 Uiso 1 1 calc R . . C3 C 0.36965(8) 0.41238(19) 0.03666(14) 0.0305(5) Uani 1 1 d . . . H3 H 0.3717 0.4875 0.0216 0.037 Uiso 1 1 calc R . . C4 C 0.32886(8) 0.35129(19) 0.00995(14) 0.0312(5) Uani 1 1 d . . . H4 H 0.3031 0.3847 -0.0221 0.037 Uiso 1 1 calc R . . C5 C 0.32681(8) 0.24311(19) 0.03083(13) 0.0262(5) Uani 1 1 d . . . H5 H 0.2995 0.2011 0.0121 0.031 Uiso 1 1 calc R . . C6 C 0.36452(7) 0.19165(17) 0.07992(13) 0.0216(4) Uani 1 1 d . . . C7 C 0.36128(7) 0.07546(18) 0.09740(13) 0.0219(5) Uani 1 1 d . . . C8 C 0.31405(8) -0.08637(18) 0.08522(16) 0.0344(6) Uani 1 1 d . . . H8A H 0.2821 -0.1110 0.0638 0.052 Uiso 1 1 calc R . . H8B H 0.3169 -0.0978 0.1464 0.052 Uiso 1 1 calc R . . H8C H 0.3392 -0.1283 0.0580 0.052 Uiso 1 1 calc R . . C9 C 0.39016(7) -0.08751(16) 0.32345(12) 0.0187(4) Uani 1 1 d . . . C10 C 0.38868(7) -0.19865(17) 0.34992(13) 0.0225(5) Uani 1 1 d . . . H10 H 0.4177 -0.2402 0.3511 0.027 Uiso 1 1 calc R . . C11 C 0.34697(8) -0.24813(17) 0.37382(13) 0.0253(5) Uani 1 1 d . . . H11 H 0.3478 -0.3225 0.3915 0.030 Uiso 1 1 calc R . . C12 C 0.30322(8) -0.19046(18) 0.37251(14) 0.0270(5) Uani 1 1 d . . . H12 H 0.2743 -0.2252 0.3886 0.032 Uiso 1 1 calc R . . C13 C 0.30275(7) -0.08308(17) 0.34760(13) 0.0231(5) Uani 1 1 d . . . H13 H 0.2731 -0.0437 0.3464 0.028 Uiso 1 1 calc R . . C14 C 0.34531(7) -0.02941(16) 0.32356(12) 0.0188(4) Uani 1 1 d . . . C15 C 0.34348(7) 0.08709(16) 0.30187(12) 0.0190(4) Uani 1 1 d . . . C16 C 0.29544(8) 0.24464(17) 0.27949(15) 0.0273(5) Uani 1 1 d . . . H16A H 0.2614 0.2668 0.2736 0.041 Uiso 1 1 calc R . . H16B H 0.3115 0.2606 0.2270 0.041 Uiso 1 1 calc R . . H16C H 0.3114 0.2853 0.3261 0.041 Uiso 1 1 calc R . . C17 C 0.53225(8) -0.05768(17) 0.21641(14) 0.0265(5) Uani 1 1 d . . . H17 H 0.5224 -0.0813 0.2701 0.032 Uiso 1 1 calc R . . C18 C 0.57338(8) -0.10340(18) 0.18457(14) 0.0295(5) Uani 1 1 d . . . H18 H 0.5913 -0.1572 0.2157 0.035 Uiso 1 1 calc R . . C19 C 0.58777(8) -0.06956(18) 0.10718(14) 0.0294(5) Uani 1 1 d . . . H19 H 0.6157 -0.1001 0.0835 0.035 Uiso 1 1 calc R . . C20 C 0.56080(8) 0.01000(19) 0.06412(14) 0.0320(5) Uani 1 1 d . . . H20 H 0.5701 0.0353 0.0106 0.038 Uiso 1 1 calc R . . C21 C 0.52030(8) 0.05186(18) 0.10012(13) 0.0251(5) Uani 1 1 d . . . H21 H 0.5021 0.1066 0.0705 0.030 Uiso 1 1 calc R . . C22 C 0.48785(8) 0.12785(19) 0.40955(14) 0.0308(5) Uani 1 1 d . . . H22 H 0.4619 0.0832 0.4266 0.037 Uiso 1 1 calc R . . C23 C 0.52203(10) 0.1616(2) 0.46954(15) 0.0426(7) Uani 1 1 d . . . H23 H 0.5201 0.1395 0.5267 0.051 Uiso 1 1 calc R . . C24 C 0.55932(9) 0.2284(2) 0.44516(15) 0.0373(6) Uani 1 1 d . . . H24 H 0.5834 0.2526 0.4854 0.045 Uiso 1 1 calc R . . C25 C 0.56104(8) 0.25907(19) 0.36244(14) 0.0315(5) Uani 1 1 d . . . H25 H 0.5860 0.3058 0.3442 0.038 Uiso 1 1 calc R . . C26 C 0.52583(8) 0.22053(18) 0.30638(14) 0.0272(5) Uani 1 1 d . . . H26 H 0.5273 0.2414 0.2489 0.033 Uiso 1 1 calc R . . O7 O 0.06981(5) 1.08633(12) 0.18466(9) 0.0238(3) Uani 1 1 d . . . O8 O 0.12234(5) 0.89309(11) 0.20608(9) 0.0243(3) Uani 1 1 d . . . O9 O 0.20155(5) 0.90454(12) 0.18758(9) 0.0260(3) Uani 1 1 d . . . O10 O 0.06254(5) 0.84161(12) 0.34721(9) 0.0263(3) Uani 1 1 d . . . O11 O 0.11126(5) 1.04108(12) 0.35407(9) 0.0262(3) Uani 1 1 d . . . O12 O 0.18569(5) 1.03890(13) 0.41463(10) 0.0331(4) Uani 1 1 d . . . N3 N -0.00423(6) 1.02978(14) 0.31868(11) 0.0228(4) Uani 1 1 d . . . N4 N 0.01039(6) 0.88188(14) 0.17412(11) 0.0222(4) Uani 1 1 d . . . C27 C 0.11109(7) 1.12444(17) 0.16206(12) 0.0215(4) Uani 1 1 d . . . C28 C 0.11314(8) 1.23493(17) 0.13462(13) 0.0244(5) Uani 1 1 d . . . H28 H 0.0843 1.2774 0.1330 0.029 Uiso 1 1 calc R . . C29 C 0.15523(8) 1.28270(18) 0.11026(14) 0.0289(5) Uani 1 1 d . . . H29 H 0.1549 1.3568 0.0920 0.035 Uiso 1 1 calc R . . C30 C 0.19864(8) 1.22351(19) 0.11206(14) 0.0306(5) Uani 1 1 d . . . H30 H 0.2278 1.2572 0.0959 0.037 Uiso 1 1 calc R . . C31 C 0.19838(7) 1.11599(18) 0.13764(13) 0.0256(5) Uani 1 1 d . . . H31 H 0.2277 1.0755 0.1389 0.031 Uiso 1 1 calc R . . C32 C 0.15550(7) 1.06418(17) 0.16213(13) 0.0217(5) Uani 1 1 d . . . C33 C 0.15700(7) 0.94898(17) 0.18691(13) 0.0221(5) Uani 1 1 d . . . C34 C 0.20454(8) 0.79117(18) 0.21460(14) 0.0292(5) Uani 1 1 d . . . H34A H 0.2384 0.7672 0.2158 0.044 Uiso 1 1 calc R . . H34B H 0.1853 0.7453 0.1751 0.044 Uiso 1 1 calc R . . H34C H 0.1919 0.7844 0.2712 0.044 Uiso 1 1 calc R . . C35 C 0.10004(8) 0.80875(18) 0.39274(13) 0.0264(5) Uani 1 1 d . . . C36 C 0.10005(9) 0.70000(19) 0.42444(14) 0.0327(5) Uani 1 1 d . . . H36 H 0.0727 0.6547 0.4125 0.039 Uiso 1 1 calc R . . C37 C 0.13862(9) 0.6582(2) 0.47197(15) 0.0385(6) Uani 1 1 d . . . H37 H 0.1373 0.5852 0.4925 0.046 Uiso 1 1 calc R . . C38 C 0.17954(9) 0.7216(2) 0.49028(14) 0.0384(6) Uani 1 1 d . . . H38 H 0.2064 0.6916 0.5218 0.046 Uiso 1 1 calc R . . C39 C 0.18071(8) 0.8272(2) 0.46254(14) 0.0329(5) Uani 1 1 d . . . H39 H 0.2086 0.8703 0.4757 0.040 Uiso 1 1 calc R . . C40 C 0.14179(7) 0.87442(19) 0.41473(13) 0.0265(5) Uani 1 1 d . . . C41 C 0.14362(7) 0.98831(19) 0.39116(13) 0.0255(5) Uani 1 1 d . . . C42 C 0.18940(8) 1.15275(19) 0.39180(16) 0.0352(6) Uani 1 1 d . . . H42A H 0.2220 1.1795 0.4072 0.053 Uiso 1 1 calc R . . H42B H 0.1655 1.1954 0.4218 0.053 Uiso 1 1 calc R . . H42C H 0.1832 1.1608 0.3308 0.053 Uiso 1 1 calc R . . C43 C -0.01971(7) 0.99274(18) 0.39235(13) 0.0252(5) Uani 1 1 d . . . H43 H -0.0011 0.9385 0.4219 0.030 Uiso 1 1 calc R . . C44 C -0.06168(8) 1.03037(18) 0.42710(14) 0.0293(5) Uani 1 1 d . . . H44 H -0.0716 1.0027 0.4796 0.035 Uiso 1 1 calc R . . C45 C -0.08896(8) 1.10903(18) 0.38403(14) 0.0286(5) Uani 1 1 d . . . H45 H -0.1176 1.1370 0.4069 0.034 Uiso 1 1 calc R . . C46 C -0.07387(8) 1.14623(17) 0.30745(14) 0.0269(5) Uani 1 1 d . . . H46 H -0.0922 1.1994 0.2762 0.032 Uiso 1 1 calc R . . C47 C -0.03155(7) 1.10457(17) 0.27713(14) 0.0252(5) Uani 1 1 d . . . H47 H -0.0213 1.1302 0.2242 0.030 Uiso 1 1 calc R . . C48 C -0.02707(8) 0.82543(18) 0.20240(14) 0.0278(5) Uani 1 1 d . . . H48 H -0.0300 0.8199 0.2617 0.033 Uiso 1 1 calc R . . C49 C -0.06142(8) 0.77508(19) 0.15106(15) 0.0314(5) Uani 1 1 d . . . H49 H -0.0875 0.7362 0.1740 0.038 Uiso 1 1 calc R . . C50 C -0.05700(10) 0.7825(2) 0.06600(17) 0.0502(7) Uani 1 1 d . . . H50 H -0.0799 0.7478 0.0285 0.060 Uiso 1 1 calc R . . C51 C -0.01907(11) 0.8409(3) 0.03498(17) 0.0653(10) Uani 1 1 d . . . H51 H -0.0158 0.8483 -0.0241 0.078 Uiso 1 1 calc R . . C52 C 0.01421(9) 0.8885(2) 0.09107(15) 0.0415(7) Uani 1 1 d . . . H52 H 0.0408 0.9273 0.0695 0.050 Uiso 1 1 calc R . . C53 C 0.26043(12) 0.5166(2) 0.2667(2) 0.0545(8) Uani 1 1 d . . . C54 C 0.21363(14) 0.4975(2) 0.2331(2) 0.0632(9) Uani 1 1 d . . . H54 H 0.2069 0.5097 0.1746 0.076 Uiso 1 1 calc R . . C55 C 0.17758(12) 0.4622(2) 0.2814(2) 0.0582(8) Uani 1 1 d . . . H55 H 0.1461 0.4509 0.2566 0.070 Uiso 1 1 calc R . . C56 C 0.18604(11) 0.4430(2) 0.3648(2) 0.0555(8) Uani 1 1 d . . . H56 H 0.1607 0.4166 0.3978 0.067 Uiso 1 1 calc R . . C57 C 0.23057(10) 0.4612(2) 0.40171(19) 0.0448(7) Uani 1 1 d . . . H57 H 0.2359 0.4485 0.4604 0.054 Uiso 1 1 calc R . . C58 C 0.26829(10) 0.4981(2) 0.35450(19) 0.0462(7) Uani 1 1 d . . . H58 H 0.2993 0.5110 0.3808 0.055 Uiso 1 1 calc R . . C59 C 0.30057(16) 0.5531(3) 0.2124(3) 0.0919(13) Uani 1 1 d . . . H59A H 0.3251 0.4954 0.2107 0.138 Uiso 1 1 calc R . . H59B H 0.3152 0.6201 0.2359 0.138 Uiso 1 1 calc R . . H59C H 0.2875 0.5675 0.1551 0.138 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 0.01383(11) 0.02655(14) 0.01881(13) 0.00047(10) 0.00201(9) -0.00103(10) Zn2 0.01420(12) 0.03042(14) 0.01913(13) 0.00124(10) 0.00183(9) 0.00157(10) O1 0.0187(7) 0.0284(8) 0.0214(8) 0.0029(6) 0.0000(6) 0.0003(6) O2 0.0190(7) 0.0288(8) 0.0232(8) -0.0032(6) 0.0010(6) 0.0002(6) O3 0.0204(8) 0.0298(9) 0.0422(10) -0.0017(7) -0.0065(7) -0.0026(6) O4 0.0159(7) 0.0267(8) 0.0231(8) 0.0011(6) 0.0035(6) -0.0011(6) O5 0.0182(7) 0.0237(8) 0.0273(8) -0.0028(6) 0.0062(6) -0.0023(6) O6 0.0172(7) 0.0229(8) 0.0313(9) -0.0004(6) 0.0024(6) 0.0010(6) N1 0.0154(8) 0.0260(10) 0.0207(9) -0.0009(7) 0.0004(7) -0.0016(7) N2 0.0172(8) 0.0265(10) 0.0190(9) -0.0002(7) 0.0025(7) -0.0020(7) C1 0.0177(10) 0.0328(12) 0.0175(11) -0.0004(9) 0.0062(9) 0.0024(9) C2 0.0255(11) 0.0313(12) 0.0244(12) 0.0032(9) 0.0041(10) -0.0018(9) C3 0.0352(13) 0.0304(12) 0.0260(12) 0.0082(10) 0.0031(10) 0.0032(10) C4 0.0287(12) 0.0416(14) 0.0229(12) 0.0059(10) -0.0019(10) 0.0079(10) C5 0.0188(11) 0.0403(14) 0.0196(11) -0.0016(9) 0.0014(9) 0.0032(9) C6 0.0184(10) 0.0286(12) 0.0179(11) -0.0003(8) 0.0032(9) 0.0033(9) C7 0.0124(10) 0.0371(13) 0.0164(10) -0.0042(9) 0.0022(8) 0.0019(9) C8 0.0231(12) 0.0332(14) 0.0463(15) -0.0057(11) -0.0059(11) -0.0042(10) C9 0.0164(10) 0.0268(11) 0.0128(10) -0.0024(8) 0.0000(8) -0.0027(8) C10 0.0205(10) 0.0255(12) 0.0215(11) -0.0008(9) 0.0020(9) 0.0037(9) C11 0.0276(11) 0.0223(11) 0.0260(12) -0.0002(9) 0.0012(10) -0.0031(9) C12 0.0225(11) 0.0289(13) 0.0298(13) -0.0008(9) 0.0047(10) -0.0060(9) C13 0.0168(10) 0.0275(12) 0.0251(11) -0.0029(9) 0.0025(9) -0.0011(9) C14 0.0180(10) 0.0224(11) 0.0160(10) -0.0025(8) 0.0003(8) -0.0009(8) C15 0.0160(10) 0.0252(11) 0.0158(10) -0.0045(8) 0.0022(8) 0.0008(8) C16 0.0221(11) 0.0240(12) 0.0361(13) 0.0024(9) 0.0054(10) 0.0046(9) C17 0.0217(11) 0.0338(13) 0.0240(12) 0.0039(9) 0.0023(9) 0.0005(9) C18 0.0232(11) 0.0326(13) 0.0325(13) 0.0014(10) 0.0005(10) 0.0068(9) C19 0.0225(11) 0.0350(13) 0.0310(13) -0.0053(10) 0.0057(10) 0.0045(10) C20 0.0301(12) 0.0432(15) 0.0234(12) 0.0016(10) 0.0091(10) 0.0026(10) C21 0.0236(11) 0.0308(12) 0.0211(11) 0.0019(9) 0.0029(9) 0.0027(9) C22 0.0338(13) 0.0358(13) 0.0229(12) -0.0003(10) 0.0032(10) -0.0128(10) C23 0.0552(17) 0.0519(16) 0.0204(13) 0.0023(11) -0.0003(12) -0.0233(13) C24 0.0397(14) 0.0427(15) 0.0287(13) -0.0017(11) -0.0076(11) -0.0174(11) C25 0.0274(12) 0.0371(14) 0.0298(13) 0.0024(10) -0.0018(10) -0.0122(10) C26 0.0242(11) 0.0357(13) 0.0218(12) 0.0054(9) 0.0026(10) -0.0061(9) O7 0.0166(7) 0.0311(8) 0.0238(8) 0.0028(6) 0.0024(6) 0.0008(6) O8 0.0174(7) 0.0301(8) 0.0257(8) -0.0012(6) 0.0042(6) -0.0006(6) O9 0.0174(7) 0.0272(8) 0.0335(9) -0.0029(6) 0.0026(6) 0.0014(6) O10 0.0203(7) 0.0347(9) 0.0240(8) 0.0043(6) 0.0030(6) 0.0054(6) O11 0.0189(7) 0.0350(9) 0.0247(8) -0.0021(6) -0.0002(6) 0.0043(6) O12 0.0175(8) 0.0485(11) 0.0329(9) -0.0023(7) -0.0039(7) 0.0026(7) N3 0.0176(9) 0.0299(10) 0.0208(9) -0.0014(8) 0.0016(7) 0.0006(7) N4 0.0174(8) 0.0297(10) 0.0196(9) 0.0018(7) 0.0021(7) 0.0016(7) C27 0.0201(10) 0.0312(12) 0.0131(10) -0.0051(8) -0.0016(8) -0.0019(9) C28 0.0236(11) 0.0298(12) 0.0199(11) -0.0023(9) 0.0023(9) 0.0015(9) C29 0.0335(12) 0.0280(12) 0.0253(12) -0.0035(9) 0.0036(10) -0.0053(10) C30 0.0263(12) 0.0360(14) 0.0302(13) -0.0026(10) 0.0091(10) -0.0077(10) C31 0.0174(10) 0.0370(14) 0.0225(12) -0.0060(9) 0.0014(9) -0.0022(9) C32 0.0176(10) 0.0299(12) 0.0178(11) -0.0055(8) 0.0016(9) -0.0031(8) C33 0.0178(11) 0.0328(13) 0.0157(11) -0.0065(8) 0.0010(9) 0.0011(9) C34 0.0234(11) 0.0324(13) 0.0317(13) -0.0005(10) 0.0016(10) 0.0051(9) C35 0.0273(12) 0.0367(13) 0.0159(11) 0.0029(9) 0.0085(9) 0.0127(10) C36 0.0358(13) 0.0380(14) 0.0250(12) 0.0026(10) 0.0074(11) 0.0082(11) C37 0.0504(16) 0.0393(14) 0.0266(13) 0.0069(11) 0.0098(12) 0.0216(12) C38 0.0350(14) 0.0561(17) 0.0242(13) 0.0043(11) 0.0028(11) 0.0264(13) C39 0.0234(11) 0.0532(16) 0.0225(12) -0.0010(11) 0.0033(10) 0.0158(11) C40 0.0203(11) 0.0425(14) 0.0168(11) -0.0014(9) 0.0039(9) 0.0104(10) C41 0.0181(10) 0.0440(14) 0.0145(10) -0.0051(9) 0.0031(9) 0.0052(10) C42 0.0232(12) 0.0452(15) 0.0374(14) -0.0050(11) 0.0012(11) -0.0035(10) C43 0.0202(11) 0.0328(12) 0.0224(11) -0.0006(9) 0.0003(9) 0.0041(9) C44 0.0267(12) 0.0383(14) 0.0234(12) 0.0002(10) 0.0085(10) 0.0018(10) C45 0.0207(11) 0.0352(13) 0.0302(13) -0.0053(10) 0.0042(10) 0.0050(9) C46 0.0228(11) 0.0268(12) 0.0312(13) 0.0023(9) 0.0009(10) 0.0044(9) C47 0.0203(11) 0.0328(13) 0.0225(11) 0.0044(9) 0.0023(9) 0.0009(9) C48 0.0271(12) 0.0334(13) 0.0230(12) 0.0045(9) 0.0027(10) -0.0032(10) C49 0.0244(12) 0.0382(14) 0.0315(13) 0.0049(10) 0.0007(10) -0.0080(10) C50 0.0420(16) 0.076(2) 0.0313(15) -0.0016(13) -0.0067(13) -0.0276(14) C51 0.0576(19) 0.117(3) 0.0210(14) -0.0032(15) 0.0022(14) -0.0470(19) C52 0.0327(13) 0.0692(19) 0.0229(13) -0.0009(12) 0.0038(11) -0.0221(13) C53 0.079(2) 0.0217(13) 0.064(2) -0.0068(13) 0.0255(18) 0.0037(14) C54 0.092(3) 0.0392(17) 0.056(2) -0.0113(14) -0.024(2) 0.0071(17) C55 0.059(2) 0.0444(18) 0.070(2) -0.0132(15) -0.0181(18) 0.0061(15) C56 0.0496(18) 0.0418(17) 0.075(2) -0.0190(15) -0.0029(17) 0.0059(13) C57 0.0490(17) 0.0299(14) 0.0554(18) -0.0074(12) 0.0013(14) 0.0059(12) C58 0.0453(16) 0.0278(13) 0.065(2) -0.0097(12) -0.0057(14) 0.0042(12) C59 0.127(4) 0.050(2) 0.100(3) -0.0206(19) 0.035(3) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O4 1.9943(14) . ? Zn1 O1 2.0049(14) . ? Zn1 N2 2.1234(17) . ? Zn1 N1 2.1389(16) . ? Zn1 O5 2.1854(13) . ? Zn1 O2 2.2278(15) . ? Zn2 O7 1.9912(14) . ? Zn2 O10 1.9935(14) . ? Zn2 N4 2.1294(18) . ? Zn2 N3 2.1320(17) . ? Zn2 O8 2.2023(14) . ? Zn2 O11 2.2354(15) . ? O1 C1 1.298(2) . ? O2 C7 1.231(2) . ? O3 C7 1.356(2) . ? O3 C8 1.440(3) . ? O4 C9 1.299(2) . ? O5 C15 1.226(2) . ? O6 C15 1.346(2) . ? O6 C16 1.448(2) . ? N1 C21 1.335(3) . ? N1 C17 1.341(3) . ? N2 C26 1.335(3) . ? N2 C22 1.335(3) . ? C1 C2 1.424(3) . ? C1 C6 1.427(3) . ? C2 C3 1.362(3) . ? C2 H2 0.9500 . ? C3 C4 1.403(3) . ? C3 H3 0.9500 . ? C4 C5 1.364(3) . ? C4 H4 0.9500 . ? C5 C6 1.422(3) . ? C5 H5 0.9500 . ? C6 C7 1.449(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.422(3) . ? C9 C14 1.430(3) . ? C10 C11 1.371(3) . ? C10 H10 0.9500 . ? C11 C12 1.400(3) . ? C11 H11 0.9500 . ? C12 C13 1.369(3) . ? C12 H12 0.9500 . ? C13 C14 1.414(3) . ? C13 H13 0.9500 . ? C14 C15 1.464(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.383(3) . ? C17 H17 0.9500 . ? C18 C19 1.371(3) . ? C18 H18 0.9500 . ? C19 C20 1.387(3) . ? C19 H19 0.9500 . ? C20 C21 1.378(3) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.376(3) . ? C22 H22 0.9500 . ? C23 C24 1.383(3) . ? C23 H23 0.9500 . ? C24 C25 1.368(3) . ? C24 H24 0.9500 . ? C25 C26 1.374(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? O7 C27 1.298(2) . ? O8 C33 1.226(2) . ? O9 C33 1.347(2) . ? O9 C34 1.451(3) . ? O10 C35 1.302(3) . ? O11 C41 1.232(3) . ? O12 C41 1.356(3) . ? O12 C42 1.441(3) . ? N3 C47 1.341(3) . ? N3 C43 1.341(3) . ? N4 C52 1.329(3) . ? N4 C48 1.338(3) . ? C27 C28 1.419(3) . ? C27 C32 1.432(3) . ? C28 C29 1.373(3) . ? C28 H28 0.9500 . ? C29 C30 1.401(3) . ? C29 H29 0.9500 . ? C30 C31 1.374(3) . ? C30 H30 0.9500 . ? C31 C32 1.414(3) . ? C31 H31 0.9500 . ? C32 C33 1.461(3) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.420(3) . ? C35 C40 1.437(3) . ? C36 C37 1.378(3) . ? C36 H36 0.9500 . ? C37 C38 1.392(4) . ? C37 H37 0.9500 . ? C38 C39 1.363(3) . ? C38 H38 0.9500 . ? C39 C40 1.414(3) . ? C39 H39 0.9500 . ? C40 C41 1.441(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.385(3) . ? C43 H43 0.9500 . ? C44 C45 1.384(3) . ? C44 H44 0.9500 . ? C45 C46 1.379(3) . ? C45 H45 0.9500 . ? C46 C47 1.382(3) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C49 1.370(3) . ? C48 H48 0.9500 . ? C49 C50 1.364(3) . ? C49 H49 0.9500 . ? C50 C51 1.377(4) . ? C50 H50 0.9500 . ? C51 C52 1.381(3) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.399(4) . ? C53 C58 1.419(4) . ? C53 C59 1.502(5) . ? C54 C55 1.354(5) . ? C54 H54 0.9500 . ? C55 C56 1.355(4) . ? C55 H55 0.9500 . ? C56 C57 1.360(4) . ? C56 H56 0.9500 . ? C57 C58 1.386(4) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 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 O4 Zn1 O1 168.20(6) . . ? O4 Zn1 N2 92.70(6) . . ? O1 Zn1 N2 96.66(6) . . ? O4 Zn1 N1 94.85(6) . . ? O1 Zn1 N1 92.41(6) . . ? N2 Zn1 N1 89.47(6) . . ? O4 Zn1 O5 83.43(5) . . ? O1 Zn1 O5 88.93(5) . . ? N2 Zn1 O5 92.84(6) . . ? N1 Zn1 O5 177.18(6) . . ? O4 Zn1 O2 87.82(6) . . ? O1 Zn1 O2 82.43(6) . . ? N2 Zn1 O2 176.70(6) . . ? N1 Zn1 O2 93.74(6) . . ? O5 Zn1 O2 83.97(5) . . ? O7 Zn2 O10 166.71(6) . . ? O7 Zn2 N4 92.98(6) . . ? O10 Zn2 N4 96.88(6) . . ? O7 Zn2 N3 97.18(6) . . ? O10 Zn2 N3 92.07(6) . . ? N4 Zn2 N3 88.02(7) . . ? O7 Zn2 O8 83.05(6) . . ? O10 Zn2 O8 87.67(6) . . ? N4 Zn2 O8 92.16(6) . . ? N3 Zn2 O8 179.70(6) . . ? O7 Zn2 O11 87.54(6) . . ? O10 Zn2 O11 82.12(6) . . ? N4 Zn2 O11 176.72(6) . . ? N3 Zn2 O11 95.13(6) . . ? O8 Zn2 O11 84.69(5) . . ? C1 O1 Zn1 128.88(12) . . ? C7 O2 Zn1 121.91(14) . . ? C7 O3 C8 116.08(17) . . ? C9 O4 Zn1 128.73(13) . . ? C15 O5 Zn1 122.52(13) . . ? C15 O6 C16 114.93(15) . . ? C21 N1 C17 117.81(17) . . ? C21 N1 Zn1 122.90(14) . . ? C17 N1 Zn1 119.26(13) . . ? C26 N2 C22 117.53(19) . . ? C26 N2 Zn1 119.14(14) . . ? C22 N2 Zn1 122.88(14) . . ? O1 C1 C2 118.93(19) . . ? O1 C1 C6 125.33(19) . . ? C2 C1 C6 115.74(19) . . ? C3 C2 C1 122.9(2) . . ? C3 C2 H2 118.6 . . ? C1 C2 H2 118.6 . . ? C2 C3 C4 120.8(2) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C5 C4 C3 118.9(2) . . ? C5 C4 H4 120.6 . . ? C3 C4 H4 120.6 . . ? C4 C5 C6 121.6(2) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C5 C6 C1 120.12(19) . . ? C5 C6 C7 119.17(19) . . ? C1 C6 C7 120.67(18) . . ? O2 C7 O3 118.75(19) . . ? O2 C7 C6 127.27(19) . . ? O3 C7 C6 113.96(18) . . ? O3 C8 H8A 109.5 . . ? O3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O4 C9 C10 118.30(18) . . ? O4 C9 C14 125.76(18) . . ? C10 C9 C14 115.93(17) . . ? C11 C10 C9 122.53(19) . . ? C11 C10 H10 118.7 . . ? C9 C10 H10 118.7 . . ? C10 C11 C12 120.8(2) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C13 C12 C11 118.90(19) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? C12 C13 C14 121.60(19) . . ? C12 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? C13 C14 C9 120.22(18) . . ? C13 C14 C15 119.53(18) . . ? C9 C14 C15 120.21(17) . . ? O5 C15 O6 120.27(18) . . ? O5 C15 C14 126.16(18) . . ? O6 C15 C14 113.57(16) . . ? O6 C16 H16A 109.5 . . ? O6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N1 C17 C18 123.0(2) . . ? N1 C17 H17 118.5 . . ? C18 C17 H17 118.5 . . ? C19 C18 C17 118.8(2) . . ? C19 C18 H18 120.6 . . ? C17 C18 H18 120.6 . . ? C18 C19 C20 118.8(2) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? C21 C20 C19 119.0(2) . . ? C21 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? N1 C21 C20 122.6(2) . . ? N1 C21 H21 118.7 . . ? C20 C21 H21 118.7 . . ? N2 C22 C23 122.6(2) . . ? N2 C22 H22 118.7 . . ? C23 C22 H22 118.7 . . ? C22 C23 C24 118.8(2) . . ? C22 C23 H23 120.6 . . ? C24 C23 H23 120.6 . . ? C25 C24 C23 119.1(2) . . ? C25 C24 H24 120.4 . . ? C23 C24 H24 120.4 . . ? C24 C25 C26 118.3(2) . . ? C24 C25 H25 120.8 . . ? C26 C25 H25 120.8 . . ? N2 C26 C25 123.6(2) . . ? N2 C26 H26 118.2 . . ? C25 C26 H26 118.2 . . ? C27 O7 Zn2 127.92(13) . . ? C33 O8 Zn2 122.83(13) . . ? C33 O9 C34 115.29(16) . . ? C35 O10 Zn2 128.81(13) . . ? C41 O11 Zn2 122.05(14) . . ? C41 O12 C42 116.10(17) . . ? C47 N3 C43 117.63(17) . . ? C47 N3 Zn2 120.40(14) . . ? C43 N3 Zn2 121.73(14) . . ? C52 N4 C48 117.34(19) . . ? C52 N4 Zn2 123.72(15) . . ? C48 N4 Zn2 118.85(14) . . ? O7 C27 C28 118.20(18) . . ? O7 C27 C32 125.50(19) . . ? C28 C27 C32 116.30(18) . . ? C29 C28 C27 122.4(2) . . ? C29 C28 H28 118.8 . . ? C27 C28 H28 118.8 . . ? C28 C29 C30 120.8(2) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C31 C30 C29 118.9(2) . . ? C31 C30 H30 120.5 . . ? C29 C30 H30 120.5 . . ? C30 C31 C32 121.6(2) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C31 C32 C27 120.01(19) . . ? C31 C32 C33 119.36(19) . . ? C27 C32 C33 120.63(18) . . ? O8 C33 O9 119.97(19) . . ? O8 C33 C32 126.10(19) . . ? O9 C33 C32 113.93(17) . . ? O9 C34 H34A 109.5 . . ? O9 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O9 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O10 C35 C36 118.2(2) . . ? O10 C35 C40 125.2(2) . . ? C36 C35 C40 116.6(2) . . ? C37 C36 C35 121.9(2) . . ? C37 C36 H36 119.0 . . ? C35 C36 H36 119.0 . . ? C36 C37 C38 120.8(2) . . ? C36 C37 H37 119.6 . . ? C38 C37 H37 119.6 . . ? C39 C38 C37 119.3(2) . . ? C39 C38 H38 120.4 . . ? C37 C38 H38 120.4 . . ? C38 C39 C40 122.1(2) . . ? C38 C39 H39 119.0 . . ? C40 C39 H39 119.0 . . ? C39 C40 C35 119.2(2) . . ? C39 C40 C41 119.9(2) . . ? C35 C40 C41 120.82(19) . . ? O11 C41 O12 119.4(2) . . ? O11 C41 C40 126.5(2) . . ? O12 C41 C40 114.06(19) . . ? O12 C42 H42A 109.5 . . ? O12 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O12 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N3 C43 C44 122.7(2) . . ? N3 C43 H43 118.7 . . ? C44 C43 H43 118.7 . . ? C45 C44 C43 118.8(2) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? C46 C45 C44 118.98(19) . . ? C46 C45 H45 120.5 . . ? C44 C45 H45 120.5 . . ? C45 C46 C47 118.6(2) . . ? C45 C46 H46 120.7 . . ? C47 C46 H46 120.7 . . ? N3 C47 C46 123.2(2) . . ? N3 C47 H47 118.4 . . ? C46 C47 H47 118.4 . . ? N4 C48 C49 124.0(2) . . ? N4 C48 H48 118.0 . . ? C49 C48 H48 118.0 . . ? C50 C49 C48 118.0(2) . . ? C50 C49 H49 121.0 . . ? C48 C49 H49 121.0 . . ? C49 C50 C51 119.4(2) . . ? C49 C50 H50 120.3 . . ? C51 C50 H50 120.3 . . ? C50 C51 C52 119.0(2) . . ? C50 C51 H51 120.5 . . ? C52 C51 H51 120.5 . . ? N4 C52 C51 122.3(2) . . ? N4 C52 H52 118.8 . . ? C51 C52 H52 118.8 . . ? C54 C53 C58 116.6(3) . . ? C54 C53 C59 121.8(3) . . ? C58 C53 C59 121.6(3) . . ? C55 C54 C53 122.0(3) . . ? C55 C54 H54 119.0 . . ? C53 C54 H54 119.0 . . ? C54 C55 C56 120.5(3) . . ? C54 C55 H55 119.8 . . ? C56 C55 H55 119.8 . . ? C55 C56 C57 120.5(3) . . ? C55 C56 H56 119.7 . . ? C57 C56 H56 119.7 . . ? C56 C57 C58 120.7(3) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? C57 C58 C53 119.7(3) . . ? C57 C58 H58 120.2 . . ? C53 C58 H58 120.2 . . ? C53 C59 H59A 109.5 . . ? C53 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C53 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 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 O4 Zn1 O1 C1 0.0(4) . . . . ? N2 Zn1 O1 C1 -142.25(16) . . . . ? N1 Zn1 O1 C1 128.00(16) . . . . ? O5 Zn1 O1 C1 -49.51(16) . . . . ? O2 Zn1 O1 C1 34.55(16) . . . . ? O4 Zn1 O2 C7 136.66(15) . . . . ? O1 Zn1 O2 C7 -36.68(14) . . . . ? N1 Zn1 O2 C7 -128.62(15) . . . . ? O5 Zn1 O2 C7 53.03(14) . . . . ? O1 Zn1 O4 C9 -18.6(4) . . . . ? N2 Zn1 O4 C9 123.94(16) . . . . ? N1 Zn1 O4 C9 -146.36(16) . . . . ? O5 Zn1 O4 C9 31.39(16) . . . . ? O2 Zn1 O4 C9 -52.80(16) . . . . ? O4 Zn1 O5 C15 -37.90(16) . . . . ? O1 Zn1 O5 C15 133.09(16) . . . . ? N2 Zn1 O5 C15 -130.30(16) . . . . ? O2 Zn1 O5 C15 50.59(16) . . . . ? O4 Zn1 N1 C21 154.67(16) . . . . ? O1 Zn1 N1 C21 -16.03(16) . . . . ? N2 Zn1 N1 C21 -112.67(16) . . . . ? O2 Zn1 N1 C21 66.54(16) . . . . ? O4 Zn1 N1 C17 -27.50(16) . . . . ? O1 Zn1 N1 C17 161.81(16) . . . . ? N2 Zn1 N1 C17 65.17(16) . . . . ? O2 Zn1 N1 C17 -115.62(16) . . . . ? O4 Zn1 N2 C26 149.61(15) . . . . ? O1 Zn1 N2 C26 -37.58(16) . . . . ? N1 Zn1 N2 C26 54.78(16) . . . . ? O5 Zn1 N2 C26 -126.84(16) . . . . ? O4 Zn1 N2 C22 -22.50(17) . . . . ? O1 Zn1 N2 C22 150.31(17) . . . . ? N1 Zn1 N2 C22 -117.33(17) . . . . ? O5 Zn1 N2 C22 61.05(17) . . . . ? Zn1 O1 C1 C2 157.17(14) . . . . ? Zn1 O1 C1 C6 -23.0(3) . . . . ? O1 C1 C2 C3 -178.75(19) . . . . ? C6 C1 C2 C3 1.4(3) . . . . ? C1 C2 C3 C4 -0.2(3) . . . . ? C2 C3 C4 C5 -1.1(3) . . . . ? C3 C4 C5 C6 1.0(3) . . . . ? C4 C5 C6 C1 0.3(3) . . . . ? C4 C5 C6 C7 -177.61(19) . . . . ? O1 C1 C6 C5 178.70(18) . . . . ? C2 C1 C6 C5 -1.5(3) . . . . ? O1 C1 C6 C7 -3.4(3) . . . . ? C2 C1 C6 C7 176.39(17) . . . . ? Zn1 O2 C7 O3 -152.78(13) . . . . ? Zn1 O2 C7 C6 28.8(3) . . . . ? C8 O3 C7 O2 3.4(3) . . . . ? C8 O3 C7 C6 -177.92(17) . . . . ? C5 C6 C7 O2 175.43(19) . . . . ? C1 C6 C7 O2 -2.5(3) . . . . ? C5 C6 C7 O3 -3.1(3) . . . . ? C1 C6 C7 O3 179.01(17) . . . . ? Zn1 O4 C9 C10 161.00(14) . . . . ? Zn1 O4 C9 C14 -18.9(3) . . . . ? O4 C9 C10 C11 -179.60(19) . . . . ? C14 C9 C10 C11 0.3(3) . . . . ? C9 C10 C11 C12 0.5(3) . . . . ? C10 C11 C12 C13 -0.6(3) . . . . ? C11 C12 C13 C14 -0.2(3) . . . . ? C12 C13 C14 C9 1.1(3) . . . . ? C12 C13 C14 C15 -176.65(19) . . . . ? O4 C9 C14 C13 178.83(19) . . . . ? C10 C9 C14 C13 -1.1(3) . . . . ? O4 C9 C14 C15 -3.5(3) . . . . ? C10 C9 C14 C15 176.62(18) . . . . ? Zn1 O5 C15 O6 -147.55(14) . . . . ? Zn1 O5 C15 C14 32.9(3) . . . . ? C16 O6 C15 O5 -2.4(3) . . . . ? C16 O6 C15 C14 177.17(16) . . . . ? C13 C14 C15 O5 171.4(2) . . . . ? C9 C14 C15 O5 -6.3(3) . . . . ? C13 C14 C15 O6 -8.2(3) . . . . ? C9 C14 C15 O6 174.09(17) . . . . ? C21 N1 C17 C18 -0.8(3) . . . . ? Zn1 N1 C17 C18 -178.71(17) . . . . ? N1 C17 C18 C19 0.0(3) . . . . ? C17 C18 C19 C20 0.6(3) . . . . ? C18 C19 C20 C21 -0.5(3) . . . . ? C17 N1 C21 C20 0.9(3) . . . . ? Zn1 N1 C21 C20 178.80(17) . . . . ? C19 C20 C21 N1 -0.3(3) . . . . ? C26 N2 C22 C23 -1.7(3) . . . . ? Zn1 N2 C22 C23 170.56(19) . . . . ? N2 C22 C23 C24 1.2(4) . . . . ? C22 C23 C24 C25 0.2(4) . . . . ? C23 C24 C25 C26 -1.0(4) . . . . ? C22 N2 C26 C25 0.8(3) . . . . ? Zn1 N2 C26 C25 -171.78(18) . . . . ? C24 C25 C26 N2 0.6(4) . . . . ? O10 Zn2 O7 C27 10.5(4) . . . . ? N4 Zn2 O7 C27 -127.32(16) . . . . ? N3 Zn2 O7 C27 144.31(16) . . . . ? O8 Zn2 O7 C27 -35.50(16) . . . . ? O11 Zn2 O7 C27 49.44(16) . . . . ? O7 Zn2 O8 C33 37.39(16) . . . . ? O10 Zn2 O8 C33 -133.07(16) . . . . ? N4 Zn2 O8 C33 130.13(16) . . . . ? O11 Zn2 O8 C33 -50.77(16) . . . . ? O7 Zn2 O10 C35 3.9(4) . . . . ? N4 Zn2 O10 C35 141.41(17) . . . . ? N3 Zn2 O10 C35 -130.33(17) . . . . ? O8 Zn2 O10 C35 49.51(17) . . . . ? O11 Zn2 O10 C35 -35.44(16) . . . . ? O7 Zn2 O11 C41 -133.36(15) . . . . ? O10 Zn2 O11 C41 38.26(15) . . . . ? N3 Zn2 O11 C41 129.64(15) . . . . ? O8 Zn2 O11 C41 -50.12(15) . . . . ? O7 Zn2 N3 C47 23.97(17) . . . . ? O10 Zn2 N3 C47 -165.60(16) . . . . ? N4 Zn2 N3 C47 -68.79(16) . . . . ? O11 Zn2 N3 C47 112.13(16) . . . . ? O7 Zn2 N3 C43 -161.74(16) . . . . ? O10 Zn2 N3 C43 8.70(17) . . . . ? N4 Zn2 N3 C43 105.51(17) . . . . ? O11 Zn2 N3 C43 -73.57(16) . . . . ? O7 Zn2 N4 C52 30.51(19) . . . . ? O10 Zn2 N4 C52 -140.55(19) . . . . ? N3 Zn2 N4 C52 127.60(19) . . . . ? O8 Zn2 N4 C52 -52.64(19) . . . . ? O7 Zn2 N4 C48 -146.01(15) . . . . ? O10 Zn2 N4 C48 42.93(16) . . . . ? N3 Zn2 N4 C48 -48.92(16) . . . . ? O8 Zn2 N4 C48 130.84(16) . . . . ? Zn2 O7 C27 C28 -155.23(14) . . . . ? Zn2 O7 C27 C32 24.9(3) . . . . ? O7 C27 C28 C29 179.38(19) . . . . ? C32 C27 C28 C29 -0.7(3) . . . . ? C27 C28 C29 C30 -0.4(3) . . . . ? C28 C29 C30 C31 0.8(3) . . . . ? C29 C30 C31 C32 -0.1(3) . . . . ? C30 C31 C32 C27 -1.1(3) . . . . ? C30 C31 C32 C33 178.58(19) . . . . ? O7 C27 C32 C31 -178.66(19) . . . . ? C28 C27 C32 C31 1.5(3) . . . . ? O7 C27 C32 C33 1.7(3) . . . . ? C28 C27 C32 C33 -178.22(18) . . . . ? Zn2 O8 C33 O9 151.22(14) . . . . ? Zn2 O8 C33 C32 -28.8(3) . . . . ? C34 O9 C33 O8 -2.0(3) . . . . ? C34 O9 C33 C32 178.06(17) . . . . ? C31 C32 C33 O8 -176.8(2) . . . . ? C27 C32 C33 O8 2.9(3) . . . . ? C31 C32 C33 O9 3.2(3) . . . . ? C27 C32 C33 O9 -177.14(18) . . . . ? Zn2 O10 C35 C36 -157.38(14) . . . . ? Zn2 O10 C35 C40 23.3(3) . . . . ? O10 C35 C36 C37 178.93(19) . . . . ? C40 C35 C36 C37 -1.7(3) . . . . ? C35 C36 C37 C38 -0.5(3) . . . . ? C36 C37 C38 C39 1.7(3) . . . . ? C37 C38 C39 C40 -0.7(3) . . . . ? C38 C39 C40 C35 -1.5(3) . . . . ? C38 C39 C40 C41 176.3(2) . . . . ? O10 C35 C40 C39 -178.03(18) . . . . ? C36 C35 C40 C39 2.7(3) . . . . ? O10 C35 C40 C41 4.1(3) . . . . ? C36 C35 C40 C41 -175.18(18) . . . . ? Zn2 O11 C41 O12 151.19(14) . . . . ? Zn2 O11 C41 C40 -29.8(3) . . . . ? C42 O12 C41 O11 -1.4(3) . . . . ? C42 O12 C41 C40 179.50(17) . . . . ? C39 C40 C41 O11 -175.51(19) . . . . ? C35 C40 C41 O11 2.3(3) . . . . ? C39 C40 C41 O12 3.5(3) . . . . ? C35 C40 C41 O12 -178.62(17) . . . . ? C47 N3 C43 C44 -1.4(3) . . . . ? Zn2 N3 C43 C44 -175.89(16) . . . . ? N3 C43 C44 C45 0.3(3) . . . . ? C43 C44 C45 C46 0.9(3) . . . . ? C44 C45 C46 C47 -1.0(3) . . . . ? C43 N3 C47 C46 1.4(3) . . . . ? Zn2 N3 C47 C46 175.93(16) . . . . ? C45 C46 C47 N3 -0.2(3) . . . . ? C52 N4 C48 C49 -0.3(3) . . . . ? Zn2 N4 C48 C49 176.43(17) . . . . ? N4 C48 C49 C50 0.3(4) . . . . ? C48 C49 C50 C51 -0.9(4) . . . . ? C49 C50 C51 C52 1.4(5) . . . . ? C48 N4 C52 C51 0.9(4) . . . . ? Zn2 N4 C52 C51 -175.7(2) . . . . ? C50 C51 C52 N4 -1.4(5) . . . . ? C58 C53 C54 C55 -0.6(4) . . . . ? C59 C53 C54 C55 178.4(3) . . . . ? C53 C54 C55 C56 -0.7(5) . . . . ? C54 C55 C56 C57 1.5(4) . . . . ? C55 C56 C57 C58 -1.0(4) . . . . ? C56 C57 C58 C53 -0.3(4) . . . . ? C54 C53 C58 C57 1.1(4) . . . . ? C59 C53 C58 C57 -178.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.685 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.059 _database_code_depnum_ccdc_archive 'CCDC 914674'