# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yong Cui' _publ_contact_author_email YONGCUI@SJTU.EDU.CN _publ_section_title ; Selective Binding and Removal of Organic Molecules in a Flexible Polymeric Material with Stretchable Metallosalen Chains ; _publ_contact_author_address ; School of Chemistry and Chemical Technology and State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, China ; _publ_contact_author_fax 86-21-54741297 _publ_contact_author_phone 86-21-54747687 _publ_contact_author 'Yong Cui' loop_ _publ_author_name 'Gao Li.' 'Chengfeng Zhu.' 'Xiaobing Xi.' Y.Cui data_1a.benzene _database_code_depnum_ccdc_archive 'CCDC 707606' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H96 N8 O4 Zn2' _chemical_formula_weight 1556.55 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 15.611(3) _cell_length_b 29.312(6) _cell_length_c 18.931(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.05(3) _cell_angle_gamma 90.00 _cell_volume 8439(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 29712 _cell_measurement_theta_min 2.99 _cell_measurement_theta_max 25.0 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3280 _exptl_absorpt_coefficient_mu 0.624 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.421 _exptl_absorpt_correction_T_max 0.630 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29712 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.1064 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14237 _reflns_number_gt 9416 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.1174P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.08(19) _refine_ls_number_reflns 14237 _refine_ls_number_parameters 791 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1124 _refine_ls_R_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.2233 _refine_ls_wR_factor_gt 0.1994 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.125 _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 -0.35504(6) 0.64149(2) 0.80858(4) 0.0390(3) Uani 1 1 d . . . Zn2 Zn -0.34378(6) 0.26809(2) 0.31022(4) 0.0380(3) Uani 1 1 d . . . O1 O -0.4369(4) 0.68739(17) 0.8317(3) 0.0452(14) Uani 1 1 d . . . O2 O -0.4346(3) 0.61813(17) 0.7182(3) 0.0418(13) Uani 1 1 d . . . O3 O -0.4164(4) 0.28695(17) 0.2150(3) 0.0429(13) Uani 1 1 d . . . O4 O -0.4276(4) 0.22704(18) 0.3397(3) 0.0431(13) Uani 1 1 d . . . N2 N -0.2508(5) 0.6187(2) 0.7661(3) 0.0458(17) Uani 1 1 d D . . N3 N -0.2508(4) 0.6804(2) 0.8686(3) 0.0393(16) Uani 1 1 d D . . N6 N -0.2382(4) 0.2991(2) 0.2787(3) 0.0392(16) Uani 1 1 d D . . N7 N -0.2425(4) 0.2218(2) 0.3526(3) 0.0379(15) Uani 1 1 d D . . N1 N -0.3590(4) 0.32047(15) 0.3839(3) 0.0460(17) Uani 1 1 d G . . C1 C -0.3659(5) 0.31024(13) 0.4541(3) 0.067(3) Uani 1 1 d G . . H1A H -0.3644 0.2800 0.4693 0.080 Uiso 1 1 calc R . . C2 C -0.3749(5) 0.34516(18) 0.5015(2) 0.074(3) Uani 1 1 d G . . H2A H -0.3794 0.3383 0.5485 0.089 Uiso 1 1 calc R . . C3 C -0.3771(5) 0.39032(16) 0.4788(3) 0.047(2) Uani 1 1 d G . . C4 C -0.3703(6) 0.40056(13) 0.4086(3) 0.129(6) Uani 1 1 d G . . H4A H -0.3717 0.4308 0.3934 0.154 Uiso 1 1 calc R . . C5 C -0.3612(6) 0.36564(17) 0.3611(2) 0.113(5) Uani 1 1 d G . . H5A H -0.3567 0.3725 0.3141 0.135 Uiso 1 1 calc R . . C6 C -0.3840(6) 0.4283(3) 0.5275(5) 0.048(2) Uani 1 1 d D . . C7 C -0.3876(6) 0.4607(3) 0.5625(5) 0.051(2) Uani 1 1 d D . . C8 C -0.4021(3) 0.50267(14) 0.6020(3) 0.048(2) Uani 1 1 d G . . C9 C -0.4860(3) 0.51883(16) 0.6011(3) 0.0438(19) Uani 1 1 d G . . H9A H -0.5350 0.5035 0.5746 0.053 Uiso 1 1 calc R . . C10 C -0.4968(3) 0.55792(17) 0.6398(3) 0.0392(19) Uani 1 1 d GD . . C11 C -0.4236(3) 0.58084(14) 0.6794(3) 0.0385(19) Uani 1 1 d G . . C12 C -0.3396(3) 0.56468(17) 0.6803(3) 0.044(2) Uani 1 1 d G . . C13 C -0.3289(3) 0.52559(18) 0.6416(3) 0.044(2) Uani 1 1 d G . . H13A H -0.2727 0.5148 0.6422 0.053 Uiso 1 1 calc R . . C14 C -0.5923(5) 0.5765(3) 0.6308(5) 0.049(2) Uani 1 1 d D . . C15 C -0.6648(6) 0.5454(3) 0.5847(6) 0.076(3) Uani 1 1 d . . . H15A H -0.7214 0.5590 0.5817 0.113 Uiso 1 1 calc R . . H15B H -0.6630 0.5159 0.6072 0.113 Uiso 1 1 calc R . . H15C H -0.6545 0.5421 0.5368 0.113 Uiso 1 1 calc R . . C16 C -0.5974(7) 0.6236(3) 0.5949(5) 0.065(3) Uani 1 1 d D . . H16A H -0.6560 0.6354 0.5886 0.097 Uiso 1 1 calc R . . H16B H -0.5827 0.6209 0.5485 0.097 Uiso 1 1 calc R . . H16C H -0.5567 0.6439 0.6252 0.097 Uiso 1 1 calc R . . C17 C -0.6165(7) 0.5817(4) 0.7053(5) 0.066(3) Uani 1 1 d . . . H17A H -0.6757 0.5928 0.6982 0.099 Uiso 1 1 calc R . . H17B H -0.5770 0.6030 0.7346 0.099 Uiso 1 1 calc R . . H17C H -0.6119 0.5526 0.7291 0.099 Uiso 1 1 calc R . . C18 C -0.2561(6) 0.5863(3) 0.7202(4) 0.048(2) Uani 1 1 d D . . H18A H -0.2039 0.5753 0.7110 0.058 Uiso 1 1 calc R . . C19 C -0.1640(5) 0.6407(3) 0.7965(4) 0.0402(16) Uani 1 1 d . . . H19A H -0.1603 0.6677 0.7667 0.048 Uiso 1 1 calc R . . C20 C -0.0825(6) 0.6120(3) 0.7971(5) 0.051(2) Uani 1 1 d . . . H20A H -0.0845 0.5845 0.8252 0.061 Uiso 1 1 calc R . . H20B H -0.0818 0.6030 0.7479 0.061 Uiso 1 1 calc R . . C21 C -0.0014(5) 0.6378(3) 0.8287(4) 0.056(2) Uani 1 1 d . . . H21A H 0.0033 0.6636 0.7978 0.068 Uiso 1 1 calc R . . H21B H 0.0493 0.6183 0.8305 0.068 Uiso 1 1 calc R . . C22 C -0.0003(6) 0.6551(3) 0.9051(4) 0.052(2) Uani 1 1 d . . . H22A H 0.0527 0.6726 0.9233 0.062 Uiso 1 1 calc R . . H22B H -0.0005 0.6293 0.9373 0.062 Uiso 1 1 calc R . . C23 C -0.0832(5) 0.6856(3) 0.9034(4) 0.042(2) Uani 1 1 d . . . H23A H -0.0842 0.6955 0.9521 0.050 Uiso 1 1 calc R . . H23B H -0.0812 0.7125 0.8738 0.050 Uiso 1 1 calc R . . C24 C -0.1652(5) 0.6576(3) 0.8715(4) 0.0431(19) Uani 1 1 d . . . H24A H -0.1634 0.6306 0.9023 0.052 Uiso 1 1 calc R . . C25 C -0.2563(5) 0.7211(2) 0.8905(4) 0.0384(19) Uani 1 1 d D . . H25A H -0.2039 0.7366 0.9086 0.046 Uiso 1 1 calc R . . C26 C -0.3389(3) 0.74604(16) 0.8897(3) 0.043(2) Uani 1 1 d G . . C27 C -0.4223(3) 0.72702(13) 0.8685(3) 0.045(2) Uani 1 1 d G . . C28 C -0.4956(3) 0.75173(17) 0.8764(3) 0.042(2) Uani 1 1 d GD . . C29 C -0.4855(3) 0.79547(17) 0.9054(3) 0.052(2) Uani 1 1 d G . . H29A H -0.5345 0.8120 0.9107 0.062 Uiso 1 1 calc R . . C30 C -0.4020(4) 0.81450(13) 0.9266(3) 0.042(2) Uani 1 1 d G . . C31 C -0.3288(3) 0.78978(16) 0.9188(3) 0.045(2) Uani 1 1 d G . . H31A H -0.2729 0.8025 0.9330 0.053 Uiso 1 1 calc R . . C32 C -0.5897(5) 0.7304(3) 0.8599(5) 0.057(2) Uani 1 1 d D . . C33 C -0.5902(7) 0.6854(4) 0.9042(6) 0.077(3) Uani 1 1 d D . . H33A H -0.6481 0.6725 0.8930 0.115 Uiso 1 1 calc R . . H33B H -0.5734 0.6921 0.9551 0.115 Uiso 1 1 calc R . . H33C H -0.5493 0.6641 0.8918 0.115 Uiso 1 1 calc R . . C34 C -0.6200(6) 0.7185(4) 0.7792(4) 0.063(3) Uani 1 1 d D . . H34A H -0.6207 0.7456 0.7506 0.094 Uiso 1 1 calc R . . H34B H -0.6781 0.7057 0.7701 0.094 Uiso 1 1 calc R . . H34C H -0.5802 0.6967 0.7662 0.094 Uiso 1 1 calc R . . C35 C -0.6583(6) 0.7629(4) 0.8783(6) 0.090(4) Uani 1 1 d D . . H35A H -0.6594 0.7906 0.8511 0.135 Uiso 1 1 calc R . . H35B H -0.6434 0.7697 0.9292 0.135 Uiso 1 1 calc R . . H35C H -0.7152 0.7487 0.8660 0.135 Uiso 1 1 calc R . . C36 C -0.3894(6) 0.8629(3) 0.9525(5) 0.054(2) Uani 1 1 d D . . C37 C -0.3815(7) 0.9019(3) 0.9716(6) 0.065(3) Uani 1 1 d D . . C38 C -0.3723(6) 0.9483(2) 0.9943(5) 0.075(3) Uani 1 1 d G . . C39 C -0.3294(6) 0.9598(3) 1.0646(5) 0.176(9) Uani 1 1 d G . . H39A H -0.3029 0.9371 1.0967 0.212 Uiso 1 1 calc R . . C40 C -0.3260(6) 1.0050(3) 1.0871(5) 0.168(9) Uani 1 1 d G . . H40A H -0.2973 1.0126 1.1342 0.202 Uiso 1 1 calc R . . N4 N -0.3655(6) 1.0388(2) 1.0393(7) 0.144(6) Uani 1 1 d G . . C41 C -0.4084(7) 1.0274(3) 0.9689(6) 0.204(10) Uiso 1 1 d G . . H41A H -0.4349 1.0500 0.9369 0.245 Uiso 1 1 calc R . . C42 C -0.4118(6) 0.9822(4) 0.9464(4) 0.142(6) Uiso 1 1 d G . . H42A H -0.4405 0.9745 0.8993 0.170 Uiso 1 1 calc R . . C48 C -0.3846(6) 0.4795(3) 0.0241(5) 0.053(2) Uani 1 1 d D . . N5 N -0.3712(4) 0.58952(15) -0.1184(3) 0.0498(19) Uani 1 1 d G . . C43 C -0.3359(5) 0.59450(15) -0.0445(3) 0.074(3) Uani 1 1 d G . . H43A H -0.3093 0.6218 -0.0266 0.089 Uiso 1 1 calc R . . C44 C -0.3404(5) 0.5586(2) 0.0026(2) 0.085(4) Uani 1 1 d G . . H44A H -0.3168 0.5620 0.0520 0.102 Uiso 1 1 calc R . . C45 C -0.3801(4) 0.51782(17) -0.0242(3) 0.050(2) Uani 1 1 d G . . C46 C -0.4154(5) 0.51284(16) -0.0980(3) 0.095(4) Uani 1 1 d G . . H46A H -0.4420 0.4855 -0.1159 0.114 Uiso 1 1 calc R . . C47 C -0.4109(5) 0.54869(19) -0.1451(2) 0.077(3) Uani 1 1 d G . . H47A H -0.4345 0.5454 -0.1945 0.093 Uiso 1 1 calc R . . C49 C -0.3864(6) 0.4445(3) 0.0574(5) 0.048(2) Uani 1 1 d D . . C50 C -0.3910(4) 0.40312(14) 0.0991(3) 0.046(2) Uani 1 1 d G . . C51 C -0.3168(3) 0.38283(17) 0.1421(3) 0.049(2) Uani 1 1 d G . . H51A H -0.2615 0.3953 0.1442 0.059 Uiso 1 1 calc R . . C52 C -0.3254(3) 0.34394(16) 0.1820(3) 0.0380(19) Uani 1 1 d G . . C53 C -0.4081(3) 0.32534(13) 0.1788(2) 0.0366(18) Uani 1 1 d G . . C54 C -0.4822(3) 0.34563(16) 0.1357(3) 0.0397(19) Uani 1 1 d GD . . C55 C -0.4737(3) 0.38452(16) 0.0959(3) 0.0404(18) Uani 1 1 d G . . H55A H -0.5233 0.3981 0.0671 0.048 Uiso 1 1 calc R . . C56 C -0.5765(5) 0.3265(3) 0.1326(4) 0.050(2) Uani 1 1 d D . . C57 C -0.6482(6) 0.3551(3) 0.0829(5) 0.059(3) Uani 1 1 d D . . H57A H -0.7049 0.3423 0.0826 0.089 Uiso 1 1 calc R . . H57B H -0.6386 0.3549 0.0346 0.089 Uiso 1 1 calc R . . H57C H -0.6457 0.3859 0.1005 0.089 Uiso 1 1 calc R . . C58 C -0.5854(6) 0.2773(3) 0.1014(5) 0.057(2) Uani 1 1 d D . . H58A H -0.6436 0.2660 0.0999 0.086 Uiso 1 1 calc R . . H58B H -0.5430 0.2578 0.1317 0.086 Uiso 1 1 calc R . . H58C H -0.5752 0.2776 0.0532 0.086 Uiso 1 1 calc R . . C59 C -0.5973(6) 0.3268(4) 0.2094(5) 0.063(3) Uani 1 1 d D . . H59A H -0.6554 0.3150 0.2063 0.094 Uiso 1 1 calc R . . H59B H -0.5940 0.3575 0.2275 0.094 Uiso 1 1 calc R . . H59C H -0.5553 0.3081 0.2416 0.094 Uiso 1 1 calc R . . C60 C -0.2416(5) 0.3276(3) 0.2280(4) 0.040(2) Uani 1 1 d D . . H60A H -0.1891 0.3388 0.2194 0.048 Uiso 1 1 calc R . . C61 C -0.1541(5) 0.2867(2) 0.3296(4) 0.0383(18) Uani 1 1 d . . . H61A H -0.1548 0.3004 0.3767 0.046 Uiso 1 1 calc R . . C62 C -0.0673(5) 0.3022(3) 0.3089(5) 0.044(2) Uani 1 1 d . . . H62A H -0.0631 0.2886 0.2631 0.053 Uiso 1 1 calc R . . H62B H -0.0669 0.3351 0.3036 0.053 Uiso 1 1 calc R . . C63 C 0.0106(6) 0.2871(3) 0.3689(5) 0.054(2) Uani 1 1 d . . . H63A H 0.0650 0.2955 0.3556 0.065 Uiso 1 1 calc R . . H63B H 0.0086 0.3031 0.4134 0.065 Uiso 1 1 calc R . . C64 C 0.0102(5) 0.2365(3) 0.3820(4) 0.047(2) Uani 1 1 d . . . H64A H 0.0201 0.2208 0.3395 0.056 Uiso 1 1 calc R . . H64B H 0.0585 0.2290 0.4224 0.056 Uiso 1 1 calc R . . C65 C -0.0739(6) 0.2196(3) 0.3982(5) 0.053(2) Uani 1 1 d . . . H65A H -0.0795 0.2313 0.4449 0.063 Uiso 1 1 calc R . . H65B H -0.0725 0.1865 0.4009 0.063 Uiso 1 1 calc R . . C66 C -0.1540(5) 0.2348(2) 0.3391(4) 0.0378(17) Uani 1 1 d . . . H66A H -0.1487 0.2209 0.2932 0.045 Uiso 1 1 calc R . . C67 C -0.2540(5) 0.1834(3) 0.3796(4) 0.0384(18) Uani 1 1 d D . . H67A H -0.2045 0.1651 0.3944 0.046 Uiso 1 1 calc R . . C68 C -0.3388(3) 0.16454(16) 0.3899(3) 0.0339(18) Uani 1 1 d G . . C69 C -0.4205(3) 0.18571(13) 0.3717(3) 0.0396(19) Uani 1 1 d G . . C70 C -0.4948(3) 0.16303(18) 0.3823(3) 0.044(2) Uani 1 1 d GD . . C71 C -0.4874(3) 0.11919(18) 0.4110(3) 0.045(2) Uani 1 1 d G . . H71A H -0.5372 0.1040 0.4180 0.054 Uiso 1 1 calc R . . C72 C -0.4057(4) 0.09802(14) 0.4292(3) 0.056(2) Uani 1 1 d G . . C73 C -0.3314(3) 0.12070(17) 0.4187(3) 0.046(2) Uani 1 1 d G . . H73A H -0.2767 0.1065 0.4308 0.055 Uiso 1 1 calc R . . C74 C -0.5866(5) 0.1868(3) 0.3664(4) 0.043(2) Uani 1 1 d D . . C75 C -0.5823(7) 0.2306(3) 0.4110(5) 0.069(3) Uani 1 1 d D . . H75A H -0.5365 0.2499 0.4015 0.104 Uiso 1 1 calc R . . H75B H -0.5701 0.2231 0.4617 0.104 Uiso 1 1 calc R . . H75C H -0.6376 0.2462 0.3979 0.104 Uiso 1 1 calc R . . C76 C -0.6167(6) 0.1999(3) 0.2843(4) 0.055(2) Uani 1 1 d D . . H76A H -0.5733 0.2193 0.2711 0.083 Uiso 1 1 calc R . . H76B H -0.6719 0.2157 0.2762 0.083 Uiso 1 1 calc R . . H76C H -0.6232 0.1727 0.2553 0.083 Uiso 1 1 calc R . . C77 C -0.6608(6) 0.1559(3) 0.3841(6) 0.073(3) Uani 1 1 d D . . H77A H -0.6453 0.1471 0.4342 0.109 Uiso 1 1 calc R . . H77B H -0.6676 0.1292 0.3542 0.109 Uiso 1 1 calc R . . H77C H -0.7151 0.1726 0.3749 0.109 Uiso 1 1 calc R . . C80 C -0.3794(6) -0.0373(2) 0.4943(5) 0.097(4) Uani 1 1 d G . . C81 C -0.3653(7) -0.0721(3) 0.4484(5) 0.132(6) Uani 1 1 d G . . H81A H -0.3603 -0.0654 0.4015 0.159 Uiso 1 1 calc R . . C82 C -0.3588(7) -0.1170(2) 0.4726(6) 0.164(9) Uani 1 1 d G . . H82A H -0.3493 -0.1404 0.4419 0.196 Uiso 1 1 calc R . . N8 N -0.3663(8) -0.1271(3) 0.5427(7) 0.194(9) Uani 1 1 d G . . C83 C -0.3803(10) -0.0923(4) 0.5886(6) 0.35(2) Uani 1 1 d G . . H83A H -0.3854 -0.0990 0.6355 0.416 Uiso 1 1 calc R . . C84 C -0.3869(9) -0.0473(3) 0.5644(6) 0.226(12) Uani 1 1 d G . . H84A H -0.3963 -0.0240 0.5951 0.271 Uiso 1 1 calc R . . C78 C -0.3965(6) 0.0498(3) 0.4569(6) 0.065(3) Uani 1 1 d D . . C85 C -0.7656(13) 0.4919(15) 0.7694(12) 0.348(8) Uiso 1 1 d G . . H85A H -0.7068 0.4844 0.7874 0.417 Uiso 1 1 calc R . . C86 C -0.795(2) 0.5361(12) 0.7765(10) 0.348(8) Uiso 1 1 d G . . H86A H -0.7551 0.5583 0.7992 0.417 Uiso 1 1 calc R . . C87 C -0.882(3) 0.5473(8) 0.7497(14) 0.348(8) Uiso 1 1 d G . . H87A H -0.9018 0.5769 0.7544 0.417 Uiso 1 1 calc R . . C88 C -0.9413(13) 0.5142(15) 0.7157(12) 0.348(8) Uiso 1 1 d G . . H88A H -1.0001 0.5217 0.6978 0.417 Uiso 1 1 calc R . . C89 C -0.912(2) 0.4700(12) 0.7087(11) 0.348(8) Uiso 1 1 d G . . H89A H -0.9519 0.4478 0.6860 0.417 Uiso 1 1 calc R . . C90 C -0.825(3) 0.4588(9) 0.7355(15) 0.348(8) Uiso 1 1 d G . . H90A H -0.8052 0.4292 0.7308 0.417 Uiso 1 1 calc R . . C79 C -0.3886(7) 0.0132(4) 0.4776(8) 0.099(5) Uani 1 1 d D . . C91 C -0.7085(12) 0.9239(13) 0.7219(9) 0.306(7) Uiso 1 1 d G . . H91A H -0.7669 0.9320 0.7039 0.368 Uiso 1 1 calc R . . C92 C -0.643(2) 0.9569(7) 0.7310(11) 0.306(7) Uiso 1 1 d G . . H92A H -0.6576 0.9871 0.7191 0.368 Uiso 1 1 calc R . . C93 C -0.5557(19) 0.9447(10) 0.7579(11) 0.306(7) Uiso 1 1 d G . . H93A H -0.5119 0.9668 0.7640 0.368 Uiso 1 1 calc R . . C94 C -0.5338(12) 0.8996(12) 0.7757(9) 0.306(7) Uiso 1 1 d G . . H94A H -0.4754 0.8914 0.7937 0.368 Uiso 1 1 calc R . . C95 C -0.599(2) 0.8665(7) 0.7666(11) 0.306(7) Uiso 1 1 d G . . H95A H -0.5847 0.8363 0.7785 0.368 Uiso 1 1 calc R . . C96 C -0.6866(18) 0.8787(10) 0.7397(11) 0.306(7) Uiso 1 1 d G . . H96A H -0.7305 0.8566 0.7336 0.368 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 0.0506(6) 0.0254(5) 0.0409(5) 0.0009(4) 0.0103(4) -0.0010(4) Zn2 0.0509(6) 0.0260(5) 0.0372(5) 0.0018(4) 0.0106(4) 0.0014(4) O1 0.044(3) 0.036(3) 0.057(3) -0.007(3) 0.014(3) 0.001(2) O2 0.045(3) 0.033(3) 0.047(3) -0.012(2) 0.010(2) 0.001(2) O3 0.051(4) 0.029(3) 0.049(3) 0.006(2) 0.013(2) -0.006(2) O4 0.047(3) 0.034(3) 0.049(3) 0.011(3) 0.013(2) 0.005(3) N2 0.062(5) 0.027(3) 0.045(4) -0.004(3) 0.006(3) -0.004(3) N3 0.056(4) 0.023(3) 0.039(3) 0.008(3) 0.011(3) 0.010(3) N6 0.045(4) 0.028(3) 0.044(4) 0.010(3) 0.009(3) -0.006(3) N7 0.048(4) 0.033(3) 0.032(3) 0.004(3) 0.009(3) 0.003(3) N1 0.068(5) 0.027(4) 0.045(4) -0.002(3) 0.017(3) -0.001(3) C1 0.111(9) 0.030(5) 0.061(6) -0.003(4) 0.022(5) 0.004(5) C2 0.149(11) 0.040(5) 0.037(5) -0.002(4) 0.030(5) 0.004(6) C3 0.058(6) 0.037(5) 0.047(5) -0.003(4) 0.014(4) 0.010(4) C4 0.30(2) 0.036(6) 0.054(6) 0.000(5) 0.044(9) 0.057(9) C5 0.245(17) 0.039(5) 0.048(6) -0.004(5) 0.020(7) 0.031(8) C6 0.049(6) 0.044(6) 0.046(5) -0.010(5) 0.000(4) 0.005(4) C7 0.062(6) 0.040(5) 0.043(5) -0.006(4) -0.005(4) 0.006(4) C8 0.069(6) 0.033(4) 0.038(5) -0.016(4) 0.007(4) 0.001(4) C9 0.044(5) 0.040(4) 0.047(5) -0.009(4) 0.009(4) -0.002(4) C10 0.038(5) 0.031(4) 0.050(5) -0.007(4) 0.012(4) -0.002(3) C11 0.039(5) 0.036(5) 0.040(4) -0.003(4) 0.010(3) 0.008(3) C12 0.047(5) 0.044(5) 0.036(5) -0.001(4) -0.003(4) -0.001(4) C13 0.052(5) 0.038(5) 0.041(5) -0.013(4) 0.008(4) 0.011(4) C14 0.046(5) 0.044(5) 0.053(5) -0.008(4) 0.006(4) 0.004(4) C15 0.046(6) 0.063(6) 0.115(9) -0.029(6) 0.013(6) -0.009(5) C16 0.060(6) 0.047(5) 0.084(7) -0.006(5) 0.010(5) 0.010(4) C17 0.067(7) 0.069(7) 0.070(6) -0.018(5) 0.032(5) -0.010(5) C18 0.052(6) 0.048(5) 0.049(5) 0.005(4) 0.020(4) 0.000(4) C19 0.050(5) 0.033(4) 0.039(4) -0.003(4) 0.013(3) 0.001(4) C20 0.060(6) 0.047(5) 0.043(4) 0.004(4) 0.007(4) -0.001(4) C21 0.049(5) 0.058(5) 0.060(5) 0.008(5) 0.010(4) 0.011(4) C22 0.048(5) 0.052(5) 0.055(5) 0.000(4) 0.009(4) 0.011(4) C23 0.046(5) 0.038(5) 0.037(4) 0.006(3) -0.002(3) -0.003(4) C24 0.043(5) 0.041(4) 0.044(4) 0.010(3) 0.007(3) 0.009(3) C25 0.050(5) 0.030(4) 0.033(4) -0.001(3) 0.005(3) -0.001(3) C26 0.053(6) 0.031(4) 0.040(5) 0.000(4) 0.001(4) -0.011(4) C27 0.067(6) 0.032(5) 0.034(4) 0.006(4) 0.005(4) 0.005(4) C28 0.047(5) 0.038(4) 0.038(4) -0.006(4) 0.004(3) 0.010(4) C29 0.046(6) 0.058(6) 0.053(5) -0.015(4) 0.013(4) 0.017(4) C30 0.058(6) 0.024(4) 0.048(5) -0.002(4) 0.015(4) 0.002(4) C31 0.062(6) 0.030(4) 0.038(5) 0.001(4) 0.004(4) -0.010(4) C32 0.046(6) 0.067(6) 0.062(5) -0.007(5) 0.017(4) 0.012(5) C33 0.043(6) 0.095(9) 0.095(8) -0.008(7) 0.020(5) -0.015(5) C34 0.056(6) 0.075(7) 0.053(5) -0.012(5) 0.004(4) 0.005(5) C35 0.054(7) 0.118(9) 0.102(8) -0.057(8) 0.028(6) 0.000(7) C36 0.058(6) 0.050(6) 0.058(5) -0.010(5) 0.023(4) 0.004(4) C37 0.069(7) 0.048(6) 0.088(7) -0.023(5) 0.040(5) -0.011(5) C38 0.075(8) 0.062(7) 0.094(8) -0.024(7) 0.036(6) -0.009(6) C39 0.095(12) 0.088(10) 0.32(2) -0.113(13) -0.013(14) 0.012(8) C40 0.139(15) 0.065(9) 0.27(2) -0.068(11) -0.028(14) 0.006(9) N4 0.091(9) 0.079(8) 0.267(18) -0.054(10) 0.053(10) -0.021(7) C48 0.050(6) 0.047(6) 0.060(6) 0.013(5) 0.010(4) -0.003(4) N5 0.060(5) 0.042(4) 0.044(4) 0.002(3) 0.005(3) 0.002(3) C43 0.134(10) 0.033(5) 0.060(6) 0.001(5) 0.030(6) 0.008(5) C44 0.162(11) 0.052(6) 0.050(6) 0.004(5) 0.040(6) -0.032(6) C45 0.064(6) 0.031(5) 0.049(5) 0.016(4) 0.001(4) -0.008(4) C46 0.159(12) 0.064(7) 0.055(6) 0.022(6) 0.008(6) -0.025(7) C47 0.130(10) 0.049(5) 0.052(5) 0.006(5) 0.017(5) -0.033(6) C49 0.056(6) 0.044(5) 0.043(5) 0.010(4) 0.010(4) -0.013(4) C50 0.056(6) 0.040(5) 0.041(5) 0.007(4) 0.009(4) -0.003(4) C51 0.051(6) 0.039(5) 0.058(6) -0.004(4) 0.011(4) -0.010(4) C52 0.059(6) 0.025(4) 0.031(4) 0.006(3) 0.013(4) -0.006(3) C53 0.053(5) 0.023(4) 0.034(4) 0.002(3) 0.010(3) 0.008(3) C54 0.056(5) 0.029(4) 0.033(4) -0.006(3) 0.009(4) -0.001(4) C55 0.044(5) 0.036(4) 0.040(4) 0.004(4) 0.006(3) 0.000(4) C56 0.056(6) 0.037(5) 0.060(5) 0.009(4) 0.020(4) 0.011(4) C57 0.047(6) 0.050(5) 0.078(6) 0.028(5) 0.009(5) 0.002(4) C58 0.048(5) 0.038(5) 0.080(6) -0.003(4) 0.005(4) -0.016(4) C59 0.045(6) 0.072(7) 0.073(6) 0.004(5) 0.016(5) 0.002(5) C60 0.039(5) 0.034(4) 0.047(4) -0.011(4) 0.007(3) -0.008(3) C61 0.044(5) 0.024(3) 0.043(4) 0.000(3) 0.002(3) 0.001(3) C62 0.046(5) 0.033(4) 0.057(5) 0.011(4) 0.016(4) -0.001(4) C63 0.053(6) 0.045(5) 0.059(5) -0.005(4) 0.003(4) -0.010(4) C64 0.043(5) 0.050(5) 0.046(4) 0.005(4) 0.009(3) 0.000(4) C65 0.048(6) 0.047(5) 0.061(5) 0.015(4) 0.007(4) 0.006(4) C66 0.046(5) 0.035(4) 0.034(4) 0.004(3) 0.012(3) 0.001(3) C67 0.050(5) 0.034(4) 0.032(4) -0.002(3) 0.009(3) 0.002(4) C68 0.044(5) 0.025(4) 0.032(4) 0.003(3) 0.007(3) -0.001(3) C69 0.047(5) 0.022(4) 0.048(5) 0.001(4) 0.008(4) -0.004(3) C70 0.038(5) 0.045(5) 0.050(5) -0.001(4) 0.011(4) -0.001(4) C71 0.039(5) 0.043(5) 0.055(5) 0.005(4) 0.011(4) 0.001(4) C72 0.059(6) 0.048(6) 0.060(6) 0.018(5) 0.010(5) 0.000(5) C73 0.046(6) 0.039(5) 0.052(5) 0.005(4) 0.007(4) -0.002(4) C74 0.044(5) 0.037(4) 0.051(5) 0.007(4) 0.017(4) 0.006(4) C75 0.081(8) 0.076(7) 0.048(5) -0.007(5) 0.009(5) 0.034(6) C76 0.040(5) 0.064(6) 0.058(5) 0.011(5) 0.002(4) 0.012(4) C77 0.053(6) 0.072(7) 0.099(7) 0.038(6) 0.031(5) 0.002(5) C80 0.080(9) 0.054(7) 0.156(13) 0.043(8) 0.025(8) -0.003(6) C81 0.186(16) 0.032(6) 0.149(13) 0.027(7) -0.024(11) 0.005(7) C82 0.111(12) 0.043(7) 0.29(2) -0.019(10) -0.049(14) -0.009(7) N8 0.194(17) 0.156(15) 0.232(18) 0.145(15) 0.047(14) -0.015(12) C83 0.44(5) 0.13(2) 0.57(6) 0.17(3) 0.32(4) 0.12(3) C84 0.33(3) 0.151(16) 0.22(2) 0.164(16) 0.107(19) 0.061(17) C78 0.044(6) 0.048(6) 0.100(8) 0.027(6) 0.011(5) -0.001(4) C79 0.061(7) 0.063(7) 0.165(13) 0.066(8) 0.008(7) -0.009(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 O1 1.971(5) . ? Zn1 O2 1.995(5) . ? Zn1 N2 2.082(7) . ? Zn1 N3 2.098(7) . ? Zn1 N5 2.111(4) 1_556 ? Zn2 O4 1.950(6) . ? Zn2 O3 1.979(5) . ? Zn2 N6 2.084(7) . ? Zn2 N7 2.101(6) . ? Zn2 N1 2.123(4) . ? O1 C27 1.348(6) . ? O2 C11 1.350(6) . ? O3 C53 1.339(6) . ? O4 C69 1.348(6) . ? N2 C18 1.277(9) . ? N2 C19 1.494(10) . ? N3 C25 1.273(8) . ? N3 C24 1.485(9) . ? N6 C60 1.264(9) . ? N6 C61 1.487(9) . ? N7 C67 1.265(9) . ? N7 C66 1.510(10) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.466(9) . ? C4 C5 1.3900 . ? C6 C7 1.165(10) . ? C7 C8 1.484(9) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C14 1.560(8) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C18 1.493(9) . ? C14 C16 1.531(10) . ? C14 C17 1.547(12) . ? C14 C15 1.558(11) . ? C19 C24 1.509(10) . ? C19 C20 1.524(11) . ? C20 C21 1.482(11) . ? C21 C22 1.527(11) . ? C22 C23 1.568(11) . ? C23 C24 1.528(11) . ? C25 C26 1.479(9) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C32 1.561(9) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C36 1.500(9) . ? C32 C35 1.529(10) . ? C32 C34 1.535(10) . ? C32 C33 1.564(11) . ? C36 C37 1.196(10) . ? C37 C38 1.425(11) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N4 1.3900 . ? N4 C41 1.3900 . ? C41 C42 1.3900 . ? C48 C49 1.208(10) . ? C48 C45 1.460(9) . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn1 2.111(4) 1_554 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C49 C50 1.457(9) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C60 1.479(8) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C56 1.564(9) . ? C56 C57 1.537(10) . ? C56 C58 1.555(10) . ? C56 C59 1.558(11) . ? C61 C66 1.532(9) . ? C61 C62 1.561(11) . ? C62 C63 1.531(11) . ? C63 C64 1.504(10) . ? C64 C65 1.498(12) . ? C65 C66 1.544(11) . ? C67 C68 1.488(9) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C74 1.559(8) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C78 1.504(9) . ? C74 C75 1.531(10) . ? C74 C77 1.564(10) . ? C74 C76 1.567(10) . ? C80 C81 1.3900 . ? C80 C84 1.3900 . ? C80 C79 1.513(12) . ? C81 C82 1.3900 . ? C82 N8 1.3900 . ? N8 C83 1.3900 . ? C83 C84 1.3900 . ? C78 C79 1.139(11) . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 C96 1.3900 . ? 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 O2 96.6(2) . . ? O1 Zn1 N2 155.1(2) . . ? O2 Zn1 N2 87.0(2) . . ? O1 Zn1 N3 88.3(2) . . ? O2 Zn1 N3 155.2(2) . . ? N2 Zn1 N3 78.8(2) . . ? O1 Zn1 N5 99.7(2) . 1_556 ? O2 Zn1 N5 99.8(2) . 1_556 ? N2 Zn1 N5 104.0(2) . 1_556 ? N3 Zn1 N5 103.3(2) . 1_556 ? O4 Zn2 O3 98.6(2) . . ? O4 Zn2 N6 167.5(2) . . ? O3 Zn2 N6 86.8(2) . . ? O4 Zn2 N7 89.3(2) . . ? O3 Zn2 N7 139.0(2) . . ? N6 Zn2 N7 79.4(2) . . ? O4 Zn2 N1 94.4(2) . . ? O3 Zn2 N1 105.7(2) . . ? N6 Zn2 N1 94.9(2) . . ? N7 Zn2 N1 113.8(2) . . ? C27 O1 Zn1 131.4(4) . . ? C11 O2 Zn1 127.9(4) . . ? C53 O3 Zn2 126.9(4) . . ? C69 O4 Zn2 133.7(4) . . ? C18 N2 C19 119.9(7) . . ? C18 N2 Zn1 124.4(6) . . ? C19 N2 Zn1 115.7(4) . . ? C25 N3 C24 122.5(7) . . ? C25 N3 Zn1 125.8(5) . . ? C24 N3 Zn1 110.9(4) . . ? C60 N6 C61 122.1(7) . . ? C60 N6 Zn2 127.3(6) . . ? C61 N6 Zn2 110.4(4) . . ? C67 N7 C66 120.9(6) . . ? C67 N7 Zn2 124.4(6) . . ? C66 N7 Zn2 114.2(4) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn2 121.1(3) . . ? C5 N1 Zn2 118.9(3) . . ? C2 C1 N1 120.0 . . ? C3 C2 C1 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 C6 118.1(5) . . ? C2 C3 C6 121.9(5) . . ? C5 C4 C3 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 174.8(10) . . ? C6 C7 C8 173.7(9) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 121.8(5) . . ? C13 C8 C7 118.2(5) . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 C14 122.6(4) . . ? C9 C10 C14 117.2(4) . . ? O2 C11 C10 119.6(4) . . ? O2 C11 C12 120.3(4) . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 C18 114.9(5) . . ? C11 C12 C18 125.1(5) . . ? C12 C13 C8 120.0 . . ? C16 C14 C17 108.4(7) . . ? C16 C14 C15 108.7(7) . . ? C17 C14 C15 105.8(8) . . ? C16 C14 C10 108.4(7) . . ? C17 C14 C10 111.1(7) . . ? C15 C14 C10 114.3(6) . . ? N2 C18 C12 125.2(8) . . ? N2 C19 C24 107.5(6) . . ? N2 C19 C20 116.5(6) . . ? C24 C19 C20 111.2(6) . . ? C21 C20 C19 110.9(7) . . ? C20 C21 C22 112.2(7) . . ? C21 C22 C23 109.7(7) . . ? C24 C23 C22 108.3(6) . . ? N3 C24 C19 108.4(6) . . ? N3 C24 C23 116.1(6) . . ? C19 C24 C23 111.1(7) . . ? N3 C25 C26 125.6(7) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 124.3(4) . . ? C31 C26 C25 115.5(4) . . ? O1 C27 C28 117.3(4) . . ? O1 C27 C26 122.2(4) . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C32 122.0(5) . . ? C29 C28 C32 117.8(5) . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C29 C30 C36 121.3(5) . . ? C31 C30 C36 118.5(5) . . ? C30 C31 C26 120.0 . . ? C35 C32 C34 107.0(8) . . ? C35 C32 C28 112.4(7) . . ? C34 C32 C28 110.8(7) . . ? C35 C32 C33 108.3(8) . . ? C34 C32 C33 107.7(8) . . ? C28 C32 C33 110.4(6) . . ? C37 C36 C30 178.1(11) . . ? C36 C37 C38 179.8(15) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 120.8(8) . . ? C42 C38 C37 119.0(8) . . ? C40 C39 C38 120.0 . . ? C39 C40 N4 120.0 . . ? C41 N4 C40 120.0 . . ? C42 C41 N4 120.0 . . ? C41 C42 C38 120.0 . . ? C49 C48 C45 172.2(10) . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn1 120.3(3) . 1_554 ? C47 N5 Zn1 119.5(3) . 1_554 ? C44 C43 N5 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 C48 121.0(5) . . ? C46 C45 C48 119.0(5) . . ? C45 C46 C47 120.0 . . ? C46 C47 N5 120.0 . . ? C48 C49 C50 177.7(10) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 122.5(5) . . ? C55 C50 C49 117.5(5) . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 C60 113.9(4) . . ? C53 C52 C60 126.0(4) . . ? O3 C53 C52 120.2(4) . . ? O3 C53 C54 119.7(4) . . ? C52 C53 C54 120.0 . . ? C55 C54 C53 120.0 . . ? C55 C54 C56 118.6(4) . . ? C53 C54 C56 121.4(4) . . ? C54 C55 C50 120.0 . . ? C57 C56 C58 106.4(7) . . ? C57 C56 C59 107.0(7) . . ? C58 C56 C59 109.9(7) . . ? C57 C56 C54 112.1(6) . . ? C58 C56 C54 110.5(6) . . ? C59 C56 C54 110.8(7) . . ? N6 C60 C52 122.8(7) . . ? N6 C61 C66 107.2(6) . . ? N6 C61 C62 117.2(6) . . ? C66 C61 C62 109.9(6) . . ? C63 C62 C61 108.6(7) . . ? C64 C63 C62 112.0(7) . . ? C65 C64 C63 113.4(7) . . ? C64 C65 C66 111.1(7) . . ? N7 C66 C61 107.2(6) . . ? N7 C66 C65 115.2(6) . . ? C61 C66 C65 110.6(6) . . ? N7 C67 C68 126.5(7) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 126.6(4) . . ? C73 C68 C67 113.4(4) . . ? O4 C69 C68 119.3(4) . . ? O4 C69 C70 120.5(4) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C74 118.6(4) . . ? C69 C70 C74 121.3(4) . . ? C70 C71 C72 120.0 . . ? C73 C72 C71 120.0 . . ? C73 C72 C78 118.8(5) . . ? C71 C72 C78 121.1(5) . . ? C72 C73 C68 120.0 . . ? C75 C74 C70 110.1(6) . . ? C75 C74 C77 108.0(7) . . ? C70 C74 C77 113.2(6) . . ? C75 C74 C76 107.9(7) . . ? C70 C74 C76 110.9(6) . . ? C77 C74 C76 106.5(7) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 127.5(9) . . ? C84 C80 C79 112.5(9) . . ? C80 C81 C82 120.0 . . ? C81 C82 N8 120.0 . . ? C83 N8 C82 120.0 . . ? N8 C83 C84 120.0 . . ? C83 C84 C80 120.0 . . ? C79 C78 C72 179.2(13) . . ? C86 C85 C90 120.0 . . ? C85 C86 C87 120.0 . . ? C88 C87 C86 120.0 . . ? C87 C88 C89 120.0 . . ? C88 C89 C90 120.0 . . ? C89 C90 C85 120.0 . . ? C78 C79 C80 172.1(16) . . ? C92 C91 C96 120.0 . . ? C93 C92 C91 120.0 . . ? C92 C93 C94 120.0 . . ? C95 C94 C93 120.0 . . ? C94 C95 C96 120.0 . . ? C95 C96 C91 120.0 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.771 _refine_diff_density_min -0.948 _refine_diff_density_rms 0.087 data_1b.Benzene _database_code_depnum_ccdc_archive 'CCDC 707607' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H96 N8 O4 Zn2' _chemical_formula_weight 1556.55 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 C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 14.4846(14) _cell_length_b 25.908(3) _cell_length_c 22.624(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.096(2) _cell_angle_gamma 90.00 _cell_volume 8484.6(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 22741 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.219 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3280 _exptl_absorpt_coefficient_mu 0.621 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_T_max 0.657 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22741 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14483 _reflns_number_gt 8812 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0782P)^2^+6.6875P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.09(2) _refine_ls_number_reflns 14483 _refine_ls_number_parameters 793 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.1863 _refine_ls_wR_factor_gt 0.1588 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.107 _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 0.64629(7) 0.24201(3) 0.17385(4) 0.0713(3) Uani 1 1 d . . . Zn2 Zn 0.64557(7) -0.11440(3) 0.67410(4) 0.0686(3) Uani 1 1 d . . . O1 O 0.5589(5) 0.2955(3) 0.1391(3) 0.0875(19) Uani 1 1 d . . . O2 O 0.5630(4) 0.2128(2) 0.2314(2) 0.0814(18) Uani 1 1 d . . . O3 O 0.5616(5) -0.0804(3) 0.7289(3) 0.0866(19) Uani 1 1 d . . . O4 O 0.5582(4) -0.1687(2) 0.6435(3) 0.0843(19) Uani 1 1 d . . . N2 N 0.7568(5) 0.2052(3) 0.2203(3) 0.0714(19) Uani 1 1 d D . . N3 N 0.7544(5) 0.2945(3) 0.1623(3) 0.075(2) Uani 1 1 d D . . N6 N 0.7526(5) -0.1623(3) 0.6492(3) 0.076(2) Uani 1 1 d D . . N7 N 0.7553(5) -0.0873(3) 0.7295(3) 0.0719(19) Uani 1 1 d D . . N1 N 0.6396(4) -0.0601(2) 0.60421(18) 0.076(2) Uani 1 1 d G . . C1 C 0.6466(5) -0.0073(2) 0.61420(18) 0.106(4) Uani 1 1 d G . . H1A H 0.6550 0.0052 0.6526 0.128 Uiso 1 1 calc R . . C2 C 0.6411(6) 0.02692(17) 0.5669(3) 0.113(4) Uani 1 1 d G . . H2A H 0.6459 0.0623 0.5735 0.135 Uiso 1 1 calc R . . C3 C 0.6286(5) 0.0083(2) 0.5095(2) 0.067(2) Uani 1 1 d G . . C4 C 0.6216(5) -0.0445(2) 0.49951(17) 0.112(4) Uani 1 1 d G . . H4A H 0.6132 -0.0570 0.4611 0.135 Uiso 1 1 calc R . . C5 C 0.6271(5) -0.07871(17) 0.5469(2) 0.093(3) Uani 1 1 d G . . H5A H 0.6223 -0.1140 0.5402 0.112 Uiso 1 1 calc R . . C6 C 0.6192(8) 0.0441(4) 0.4603(4) 0.089(3) Uani 1 1 d . . . C7 C 0.6098(8) 0.0708(4) 0.4178(4) 0.092(3) Uani 1 1 d . . . C8 C 0.5988(5) 0.10697(18) 0.3660(2) 0.072(2) Uani 1 1 d G . . C9 C 0.5107(4) 0.1231(2) 0.3480(3) 0.085(3) Uani 1 1 d G . . H9A H 0.4594 0.1106 0.3670 0.102 Uiso 1 1 calc R . . C10 C 0.4992(3) 0.1580(2) 0.3017(3) 0.084(3) Uani 1 1 d G . . C11 C 0.5758(4) 0.1767(2) 0.2733(2) 0.066(2) Uani 1 1 d G . . C12 C 0.6640(3) 0.1606(2) 0.2913(2) 0.075(3) Uani 1 1 d G . . C13 C 0.6754(3) 0.1257(2) 0.3377(2) 0.076(3) Uani 1 1 d G . . H13A H 0.7344 0.1149 0.3497 0.091 Uiso 1 1 calc R . . C14 C 0.3996(7) 0.1732(4) 0.2803(4) 0.081(3) Uani 1 1 d D . . C15 C 0.3894(7) 0.2320(4) 0.2936(5) 0.105(3) Uani 1 1 d D . . H15A H 0.4325 0.2512 0.2711 0.158 Uiso 1 1 calc R . . H15B H 0.4016 0.2381 0.3350 0.158 Uiso 1 1 calc R . . H15C H 0.3276 0.2429 0.2830 0.158 Uiso 1 1 calc R . . C16 C 0.3815(7) 0.1616(5) 0.2141(5) 0.107(3) Uani 1 1 d . . . H16A H 0.3870 0.1251 0.2074 0.161 Uiso 1 1 calc R . . H16B H 0.4259 0.1796 0.1914 0.161 Uiso 1 1 calc R . . H16C H 0.3204 0.1728 0.2024 0.161 Uiso 1 1 calc R . . C17 C 0.3249(8) 0.1440(5) 0.3160(5) 0.118(4) Uani 1 1 d . . . H17A H 0.3288 0.1076 0.3083 0.177 Uiso 1 1 calc R . . H17B H 0.2645 0.1562 0.3039 0.177 Uiso 1 1 calc R . . H17C H 0.3355 0.1502 0.3575 0.177 Uiso 1 1 calc R . . C18 C 0.7507(6) 0.1750(3) 0.2647(3) 0.062(2) Uani 1 1 d D . . H18A H 0.8051 0.1613 0.2811 0.074 Uiso 1 1 calc R . . C19 C 0.8443(5) 0.2193(3) 0.1958(3) 0.074(2) Uani 1 1 d . . . H19A H 0.8431 0.2053 0.1555 0.089 Uiso 1 1 calc R . . C20 C 0.9308(7) 0.2003(4) 0.2247(4) 0.087(3) Uani 1 1 d . . . H20A H 0.9294 0.1629 0.2261 0.105 Uiso 1 1 calc R . . H20B H 0.9354 0.2130 0.2650 0.105 Uiso 1 1 calc R . . C21 C 1.0165(6) 0.2178(3) 0.1915(4) 0.096(3) Uani 1 1 d . . . H21A H 1.0719 0.2076 0.2139 0.115 Uiso 1 1 calc R . . H21B H 1.0169 0.2007 0.1534 0.115 Uiso 1 1 calc R . . C22 C 1.0170(7) 0.2757(4) 0.1825(5) 0.113(4) Uani 1 1 d . . . H22A H 1.0675 0.2966 0.1923 0.135 Uiso 1 1 calc R . . C23 C 0.9271(7) 0.2961(4) 0.1558(5) 0.093(3) Uani 1 1 d . . . H23A H 0.9205 0.2845 0.1151 0.111 Uiso 1 1 calc R . . H23B H 0.9292 0.3335 0.1555 0.111 Uiso 1 1 calc R . . C24 C 0.8440(5) 0.2787(3) 0.1890(3) 0.074(2) Uani 1 1 d . . . H24A H 0.8492 0.2937 0.2287 0.088 Uiso 1 1 calc R . . C25 C 0.7445(7) 0.3394(4) 0.1406(4) 0.078(3) Uani 1 1 d D . . H25A H 0.7978 0.3593 0.1390 0.093 Uiso 1 1 calc R . . C26 C 0.6590(4) 0.3635(2) 0.1179(3) 0.074(3) Uani 1 1 d G . . C27 C 0.5707(5) 0.3431(2) 0.1212(2) 0.066(2) Uani 1 1 d G . . C28 C 0.4944(4) 0.3723(3) 0.1028(3) 0.077(3) Uani 1 1 d G . . C29 C 0.5065(5) 0.4219(3) 0.0811(3) 0.085(3) Uani 1 1 d G . . H29A H 0.4555 0.4414 0.0688 0.102 Uiso 1 1 calc R . . C30 C 0.5949(6) 0.44235(19) 0.0778(3) 0.094(3) Uani 1 1 d G . . C31 C 0.6712(4) 0.4132(3) 0.0962(3) 0.093(3) Uani 1 1 d G . . H31A H 0.7303 0.4268 0.0940 0.112 Uiso 1 1 calc R . . C32 C 0.3935(7) 0.3508(4) 0.0986(4) 0.085(3) Uani 1 1 d . . . C33 C 0.3864(9) 0.3078(5) 0.0522(5) 0.116(4) Uani 1 1 d . . . H33A H 0.4039 0.3212 0.0146 0.175 Uiso 1 1 calc R . . H33B H 0.3240 0.2954 0.0490 0.175 Uiso 1 1 calc R . . H33C H 0.4269 0.2800 0.0638 0.175 Uiso 1 1 calc R . . C34 C 0.3222(7) 0.3918(6) 0.0813(5) 0.133(5) Uani 1 1 d . . . H34A H 0.3389 0.4080 0.0450 0.199 Uiso 1 1 calc R . . H34B H 0.3204 0.4174 0.1120 0.199 Uiso 1 1 calc R . . H34C H 0.2625 0.3761 0.0761 0.199 Uiso 1 1 calc R . . C35 C 0.3650(8) 0.3261(6) 0.1574(5) 0.125(4) Uani 1 1 d . . . H35A H 0.3029 0.3134 0.1530 0.187 Uiso 1 1 calc R . . H35B H 0.3684 0.3516 0.1882 0.187 Uiso 1 1 calc R . . H35C H 0.4060 0.2981 0.1674 0.187 Uiso 1 1 calc R . . C36 C 0.6075(8) 0.4954(6) 0.0575(5) 0.100(4) Uani 1 1 d . . . C37 C 0.6173(9) 0.5416(6) 0.0418(5) 0.112(4) Uani 1 1 d . . . C38 C 0.6312(9) 0.5945(4) 0.0291(9) 0.349(10) Uani 1 1 d G . . C39 C 0.6074(10) 0.6078(5) -0.0290(8) 0.349(10) Uani 1 1 d G . . H39A H 0.5903 0.5822 -0.0562 0.419 Uiso 1 1 calc R . . C40 C 0.6092(9) 0.6592(6) -0.0466(6) 0.349(10) Uani 1 1 d G . . H40A H 0.5932 0.6680 -0.0854 0.419 Uiso 1 1 calc R . . N4 N 0.6347(8) 0.6973(4) -0.0060(8) 0.349(10) Uani 1 1 d G . . C41 C 0.6585(10) 0.6841(6) 0.0521(7) 0.349(10) Uani 1 1 d G . . H41A H 0.6755 0.7096 0.0793 0.419 Uiso 1 1 calc R . . C42 C 0.6567(9) 0.6327(7) 0.0697(6) 0.349(10) Uani 1 1 d G . . H42A H 0.6726 0.6238 0.1086 0.419 Uiso 1 1 calc R . . N5 N 0.6445(7) -0.5697(3) 0.4902(7) 0.38(2) Uani 1 1 d G . . C43 C 0.6640(8) -0.5565(2) 0.5488(6) 0.47(3) Uani 1 1 d G . . H43A H 0.6817 -0.5818 0.5761 0.560 Uiso 1 1 calc R . . C44 C 0.6569(7) -0.5054(3) 0.5668(4) 0.265(12) Uani 1 1 d G . . H44A H 0.6699 -0.4965 0.6060 0.318 Uiso 1 1 calc R . . C45 C 0.6304(5) -0.4675(3) 0.5261(3) 0.108(3) Uani 1 1 d G . . C46 C 0.6109(6) -0.4808(4) 0.4674(4) 0.356(17) Uani 1 1 d G . . H46A H 0.5932 -0.4555 0.4401 0.427 Uiso 1 1 calc R . . C47 C 0.6180(6) -0.5319(5) 0.4494(5) 0.46(3) Uani 1 1 d G . . H47A H 0.6050 -0.5408 0.4102 0.554 Uiso 1 1 calc R . . C48 C 0.6252(8) -0.4132(5) 0.5438(5) 0.099(4) Uani 1 1 d . . . C49 C 0.6131(8) -0.3699(4) 0.5561(5) 0.092(3) Uani 1 1 d . . . C50 C 0.5975(5) -0.31613(17) 0.5776(2) 0.078(3) Uani 1 1 d G . . C51 C 0.5091(4) -0.2959(2) 0.5815(3) 0.082(3) Uani 1 1 d G . . H51A H 0.4580 -0.3157 0.5701 0.099 Uiso 1 1 calc R . . C52 C 0.4971(3) -0.2460(3) 0.6025(2) 0.076(3) Uani 1 1 d GD . . C53 C 0.5735(4) -0.21633(18) 0.6195(2) 0.077(3) Uani 1 1 d G . . C54 C 0.6620(3) -0.2366(2) 0.6156(2) 0.064(2) Uani 1 1 d G . . C55 C 0.6739(3) -0.2865(2) 0.5947(3) 0.069(2) Uani 1 1 d G . . H55A H 0.7331 -0.3001 0.5921 0.082 Uiso 1 1 calc R . . C56 C 0.3971(7) -0.2239(4) 0.6032(4) 0.085(3) Uani 1 1 d D . . C57 C 0.3692(8) -0.2085(5) 0.6662(5) 0.115(4) Uani 1 1 d . . . H57A H 0.3713 -0.2384 0.6913 0.173 Uiso 1 1 calc R . . H57B H 0.3077 -0.1946 0.6646 0.173 Uiso 1 1 calc R . . H57C H 0.4114 -0.1829 0.6818 0.173 Uiso 1 1 calc R . . C58 C 0.3227(8) -0.2634(5) 0.5809(5) 0.117(4) Uani 1 1 d . . . H58A H 0.3206 -0.2917 0.6081 0.175 Uiso 1 1 calc R . . H58B H 0.3383 -0.2759 0.5426 0.175 Uiso 1 1 calc R . . H58C H 0.2635 -0.2468 0.5782 0.175 Uiso 1 1 calc R . . C59 C 0.3935(9) -0.1789(5) 0.5586(6) 0.125(4) Uani 1 1 d . . . H59A H 0.4381 -0.1532 0.5705 0.188 Uiso 1 1 calc R . . H59B H 0.3328 -0.1639 0.5574 0.188 Uiso 1 1 calc R . . H59C H 0.4072 -0.1916 0.5200 0.188 Uiso 1 1 calc R . . C60 C 0.7472(7) -0.2082(4) 0.6296(3) 0.071(2) Uani 1 1 d D . . H60A H 0.8025 -0.2253 0.6236 0.085 Uiso 1 1 calc R . . C61 C 0.8436(5) -0.1360(3) 0.6593(3) 0.076(2) Uani 1 1 d . . . H61A H 0.8443 -0.1071 0.6313 0.092 Uiso 1 1 calc R . . C62 C 0.9306(7) -0.1673(5) 0.6489(5) 0.099(3) Uani 1 1 d . . . H62A H 0.9279 -0.1814 0.6091 0.118 Uiso 1 1 calc R . . H62B H 0.9348 -0.1958 0.6766 0.118 Uiso 1 1 calc R . . C63 C 1.0153(8) -0.1327(4) 0.6570(5) 0.105(3) Uani 1 1 d . . . H63A H 1.0708 -0.1527 0.6510 0.126 Uiso 1 1 calc R . . H63B H 1.0125 -0.1051 0.6281 0.126 Uiso 1 1 calc R . . C64 C 1.0185(6) -0.1103(4) 0.7186(4) 0.104(3) Uani 1 1 d . . . H64A H 1.0718 -0.0878 0.7231 0.125 Uiso 1 1 calc R . . H64B H 1.0261 -0.1381 0.7471 0.125 Uiso 1 1 calc R . . C65 C 0.9310(6) -0.0794(4) 0.7325(4) 0.086(3) Uani 1 1 d . . . H65A H 0.9341 -0.0686 0.7736 0.104 Uiso 1 1 calc R . . H65B H 0.9274 -0.0487 0.7080 0.104 Uiso 1 1 calc R . . C66 C 0.8460(5) -0.1121(3) 0.7210(3) 0.0726(19) Uani 1 1 d . . . H66A H 0.8504 -0.1408 0.7491 0.087 Uiso 1 1 calc R . . C67 C 0.7467(7) -0.0533(4) 0.7699(4) 0.084(3) Uani 1 1 d D . . H67A H 0.8014 -0.0429 0.7890 0.101 Uiso 1 1 calc R . . C68 C 0.6640(4) -0.0289(2) 0.7901(2) 0.062(2) Uani 1 1 d G . . C69 C 0.5763(4) -0.0435(2) 0.7695(2) 0.079(3) Uani 1 1 d G . . C70 C 0.4986(3) -0.0222(2) 0.7944(3) 0.071(2) Uani 1 1 d G . . C71 C 0.5087(4) 0.0136(2) 0.8399(3) 0.077(2) Uani 1 1 d G . . H71A H 0.4568 0.0278 0.8565 0.093 Uiso 1 1 calc R . . C72 C 0.5965(5) 0.02818(19) 0.8605(2) 0.083(3) Uani 1 1 d G . . C73 C 0.6741(4) 0.0069(2) 0.8356(2) 0.074(3) Uani 1 1 d G . . H73A H 0.7329 0.0167 0.8494 0.089 Uiso 1 1 calc R . . C74 C 0.3986(8) -0.0365(4) 0.7731(4) 0.099(3) Uani 1 1 d D . . C75 C 0.3780(8) -0.0946(4) 0.7863(5) 0.118(4) Uani 1 1 d D . . H75A H 0.3162 -0.1027 0.7727 0.177 Uiso 1 1 calc R . . H75B H 0.3844 -0.1006 0.8281 0.177 Uiso 1 1 calc R . . H75C H 0.4209 -0.1159 0.7661 0.177 Uiso 1 1 calc R . . C76 C 0.3880(10) -0.0274(6) 0.7067(5) 0.144(5) Uani 1 1 d D . . H76A H 0.3266 -0.0365 0.6933 0.216 Uiso 1 1 calc R . . H76B H 0.4319 -0.0482 0.6867 0.216 Uiso 1 1 calc R . . H76C H 0.3989 0.0084 0.6984 0.216 Uiso 1 1 calc R . . C77 C 0.3254(8) -0.0045(5) 0.8049(6) 0.151(6) Uani 1 1 d D . . H77A H 0.2648 -0.0147 0.7908 0.226 Uiso 1 1 calc R . . H77B H 0.3344 0.0315 0.7969 0.226 Uiso 1 1 calc R . . H77C H 0.3315 -0.0104 0.8467 0.226 Uiso 1 1 calc R . . C78 C 0.6106(7) 0.0608(4) 0.9118(4) 0.079(3) Uani 1 1 d . . . C79 C 0.6169(7) 0.0900(4) 0.9522(4) 0.083(3) Uani 1 1 d . . . C80 C 0.6258(5) 0.1259(2) 1.0033(2) 0.078(3) Uani 1 1 d G . . C81 C 0.6418(6) 0.10512(16) 1.0594(3) 0.092(3) Uani 1 1 d G . . H81A H 0.6480 0.0696 1.0641 0.111 Uiso 1 1 calc R . . C82 C 0.6488(5) 0.1374(2) 1.10838(19) 0.101(4) Uani 1 1 d G . . H82A H 0.6595 0.1235 1.1459 0.121 Uiso 1 1 calc R . . N8 N 0.6396(5) 0.19050(19) 1.1013(2) 0.073(2) Uani 1 1 d G . . C83 C 0.6236(6) 0.21125(17) 1.0452(3) 0.127(5) Uani 1 1 d G . . H83A H 0.6175 0.2468 1.0405 0.152 Uiso 1 1 calc R . . C84 C 0.6167(6) 0.1789(2) 0.99620(18) 0.115(4) Uani 1 1 d G . . H84A H 0.6059 0.1928 0.9587 0.138 Uiso 1 1 calc R . . C85 C 0.1006(5) 0.0763(3) 0.2395(4) 0.153(5) Uiso 1 1 d G . . H85A H 0.1601 0.0848 0.2287 0.184 Uiso 1 1 calc R . . C86 C 0.0385(5) 0.0552(3) 0.1979(3) 0.125(3) Uiso 1 1 d G . . H86A H 0.0564 0.0496 0.1593 0.150 Uiso 1 1 calc R . . C87 C -0.0504(5) 0.0425(3) 0.2139(3) 0.128(3) Uiso 1 1 d G . . H87A H -0.0920 0.0283 0.1861 0.154 Uiso 1 1 calc R . . C88 C -0.0771(5) 0.0508(3) 0.2715(3) 0.103(3) Uiso 1 1 d G . . H88A H -0.1366 0.0423 0.2822 0.124 Uiso 1 1 calc R . . C89 C -0.0150(6) 0.0719(3) 0.3131(3) 0.131(4) Uiso 1 1 d G . . H89A H -0.0328 0.0775 0.3516 0.158 Uiso 1 1 calc R . . C90 C 0.0739(6) 0.0846(3) 0.2971(4) 0.157(5) Uiso 1 1 d G . . H90A H 0.1155 0.0987 0.3249 0.188 Uiso 1 1 calc R . . C91 C 0.5000 0.1886(8) 0.5000 0.146(7) Uiso 1 2 d SD . . H91A H 0.5000 0.1528 0.5000 0.175 Uiso 1 2 calc SR . . C92 C 0.5780(10) 0.2176(6) 0.5034(6) 0.172(5) Uiso 1 1 d D . . H92A H 0.6347 0.2007 0.5051 0.207 Uiso 1 1 calc R . . C93 C 0.5774(10) 0.2698(5) 0.5045(5) 0.147(5) Uiso 1 1 d D . . H93A H 0.6335 0.2871 0.5085 0.177 Uiso 1 1 calc R . . C94 C 0.5000 0.2977(8) 0.5000 0.148(6) Uiso 1 2 d SD . . H94A H 0.5000 0.3336 0.5000 0.178 Uiso 1 2 calc SR . . C95 C 0.5000 0.8477(11) 1.0000 0.221(12) Uiso 1 2 d SD . . H95A H 0.5000 0.8118 1.0000 0.265 Uiso 1 2 calc SR . . C96 C 0.5789(13) 0.8749(6) 1.0002(6) 0.197(7) Uiso 1 1 d D . . H96A H 0.6345 0.8569 1.0018 0.236 Uiso 1 1 calc R . . C97 C 0.5818(11) 0.9263(6) 0.9982(6) 0.174(6) Uiso 1 1 d D . . H97A H 0.6373 0.9441 0.9957 0.209 Uiso 1 1 calc R . . C98 C 0.5000 0.9510(12) 1.0000 0.219(12) Uiso 1 2 d SD . . H98A H 0.5000 0.9869 1.0000 0.263 Uiso 1 2 calc SR . . 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 0.0784(8) 0.0831(7) 0.0522(6) -0.0005(5) 0.0007(5) -0.0021(6) Zn2 0.0763(8) 0.0766(7) 0.0529(6) -0.0003(5) 0.0007(5) 0.0015(6) O1 0.080(5) 0.095(5) 0.087(4) -0.010(4) 0.005(3) -0.018(4) O2 0.082(5) 0.101(4) 0.062(3) 0.025(3) 0.004(3) -0.002(4) O3 0.072(4) 0.107(5) 0.081(4) -0.004(4) 0.005(3) -0.012(4) O4 0.079(5) 0.082(4) 0.091(4) -0.014(3) 0.000(3) -0.018(3) N2 0.066(4) 0.084(4) 0.064(4) -0.005(3) 0.001(3) -0.007(3) N3 0.080(5) 0.080(5) 0.065(4) 0.006(3) -0.002(3) 0.013(4) N6 0.072(5) 0.083(5) 0.072(4) -0.002(4) -0.004(3) 0.006(4) N7 0.082(5) 0.087(4) 0.047(3) -0.001(3) 0.008(3) -0.001(4) N1 0.071(5) 0.111(6) 0.045(4) -0.004(4) 0.008(3) 0.014(5) C1 0.143(11) 0.074(6) 0.101(7) 0.029(6) -0.006(7) 0.026(6) C2 0.177(12) 0.097(7) 0.064(6) -0.001(5) 0.007(6) 0.030(8) C3 0.063(5) 0.066(5) 0.072(5) 0.003(4) 0.003(4) 0.000(4) C4 0.191(12) 0.113(8) 0.031(4) 0.006(5) -0.020(5) -0.046(8) C5 0.146(10) 0.063(5) 0.069(6) -0.004(4) -0.015(6) -0.024(6) C6 0.091(7) 0.111(8) 0.067(6) 0.010(6) 0.004(5) 0.010(6) C7 0.094(8) 0.118(8) 0.065(6) 0.016(6) 0.012(5) 0.006(6) C8 0.088(7) 0.078(5) 0.050(4) -0.004(4) -0.014(4) -0.003(5) C9 0.087(7) 0.087(6) 0.081(6) 0.010(5) 0.008(5) -0.021(5) C10 0.091(8) 0.080(6) 0.083(6) -0.005(5) 0.028(5) 0.010(5) C11 0.071(6) 0.072(5) 0.054(5) 0.002(4) 0.001(4) 0.008(5) C12 0.081(8) 0.096(7) 0.047(5) 0.010(5) -0.005(4) -0.004(6) C13 0.071(6) 0.095(6) 0.063(5) -0.014(5) 0.009(4) -0.008(5) C14 0.070(6) 0.083(6) 0.090(6) 0.000(5) 0.009(5) -0.005(5) C15 0.081(6) 0.121(8) 0.113(7) -0.002(6) 0.012(5) 0.014(6) C16 0.089(7) 0.118(8) 0.114(8) -0.001(6) -0.016(6) -0.002(6) C17 0.098(8) 0.119(8) 0.136(9) 0.024(7) -0.001(7) -0.002(7) C18 0.060(5) 0.064(5) 0.060(5) 0.007(4) -0.002(4) 0.005(4) C19 0.082(5) 0.084(5) 0.055(4) 0.005(4) -0.003(4) 0.002(4) C20 0.081(7) 0.086(6) 0.095(6) -0.004(5) 0.007(5) -0.006(5) C21 0.072(5) 0.097(6) 0.117(7) 0.005(5) 0.001(5) 0.005(4) C22 0.073(6) 0.115(8) 0.149(10) 0.031(7) -0.018(6) -0.010(5) C23 0.076(7) 0.089(7) 0.112(7) 0.007(6) -0.009(6) 0.000(6) C24 0.071(5) 0.086(5) 0.063(4) -0.006(4) 0.004(4) 0.002(4) C25 0.068(6) 0.091(7) 0.074(5) -0.026(5) 0.000(4) 0.004(5) C26 0.101(9) 0.065(6) 0.056(5) 0.006(4) -0.008(5) 0.015(5) C27 0.079(7) 0.072(6) 0.047(5) 0.005(4) 0.002(4) -0.012(5) C28 0.074(7) 0.100(8) 0.058(5) -0.007(5) -0.001(4) -0.002(6) C29 0.088(8) 0.108(8) 0.058(6) -0.007(6) -0.003(5) -0.007(7) C30 0.142(11) 0.084(7) 0.055(6) -0.002(5) -0.004(6) 0.030(8) C31 0.106(9) 0.104(8) 0.069(6) -0.012(6) -0.004(6) 0.013(7) C32 0.069(7) 0.121(8) 0.064(6) -0.011(6) -0.002(4) 0.001(6) C33 0.102(9) 0.126(9) 0.121(9) -0.039(8) -0.007(7) -0.019(7) C34 0.078(8) 0.179(12) 0.141(10) 0.028(10) -0.013(7) 0.045(9) C35 0.093(8) 0.216(12) 0.066(6) 0.006(7) 0.004(5) -0.006(8) C36 0.088(8) 0.143(11) 0.069(7) -0.001(7) 0.005(5) 0.016(8) C37 0.088(8) 0.159(11) 0.088(8) 0.028(8) -0.009(6) 0.013(8) C38 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) C39 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) C40 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) N4 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) C41 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) C42 0.158(8) 0.284(11) 0.61(2) 0.286(15) 0.140(12) 0.045(8) N5 0.143(12) 0.188(13) 0.83(5) -0.31(2) 0.22(2) -0.084(10) C43 0.44(3) 0.093(10) 0.91(7) -0.10(2) 0.56(4) -0.073(15) C44 0.34(2) 0.026(4) 0.45(3) -0.022(8) 0.32(2) -0.015(7) C45 0.061(5) 0.134(7) 0.130(7) -0.101(6) 0.038(4) -0.033(5) C46 0.093(8) 0.62(4) 0.35(2) -0.45(3) -0.040(10) 0.046(13) C47 0.065(8) 0.50(4) 0.81(6) -0.57(4) -0.086(18) 0.065(15) C48 0.101(8) 0.096(7) 0.102(8) -0.040(7) 0.018(6) -0.025(7) C49 0.113(9) 0.070(6) 0.090(7) -0.008(6) -0.019(6) -0.014(6) C50 0.095(8) 0.070(6) 0.068(6) 0.000(5) -0.012(5) 0.010(6) C51 0.080(7) 0.093(7) 0.072(6) 0.005(6) -0.017(5) -0.026(6) C52 0.091(8) 0.086(7) 0.050(5) 0.011(5) -0.009(4) -0.005(6) C53 0.083(8) 0.084(6) 0.063(5) 0.019(5) -0.012(5) -0.023(6) C54 0.056(6) 0.074(6) 0.061(5) 0.013(4) 0.003(4) 0.014(4) C55 0.067(6) 0.071(6) 0.067(5) 0.008(4) -0.010(4) 0.005(5) C56 0.095(8) 0.096(7) 0.063(5) -0.007(5) -0.008(5) -0.010(6) C57 0.102(8) 0.141(8) 0.104(8) -0.026(7) 0.006(6) -0.021(7) C58 0.101(9) 0.148(10) 0.101(7) -0.004(8) -0.012(6) 0.019(9) C59 0.091(9) 0.157(11) 0.127(10) 0.034(9) -0.007(7) 0.021(8) C60 0.084(6) 0.079(6) 0.049(4) -0.006(4) 0.004(4) 0.014(5) C61 0.077(5) 0.084(5) 0.069(5) 0.009(4) 0.011(4) -0.009(4) C62 0.081(7) 0.122(8) 0.094(7) -0.030(6) 0.010(5) 0.029(7) C63 0.092(7) 0.110(7) 0.115(8) -0.014(6) 0.026(5) -0.017(6) C64 0.072(5) 0.127(8) 0.112(7) 0.005(6) -0.011(5) -0.010(6) C65 0.071(7) 0.116(7) 0.071(5) -0.007(5) -0.008(4) -0.011(6) C66 0.077(5) 0.085(5) 0.055(4) -0.004(4) 0.001(3) 0.011(5) C67 0.095(7) 0.108(7) 0.049(5) 0.013(5) -0.001(4) -0.007(6) C68 0.076(7) 0.057(5) 0.053(5) 0.004(4) 0.001(4) 0.001(5) C69 0.112(9) 0.082(6) 0.045(5) 0.002(4) 0.011(5) 0.010(6) C70 0.069(6) 0.076(5) 0.067(5) 0.002(4) -0.006(4) 0.014(4) C71 0.077(7) 0.085(5) 0.070(5) -0.004(4) 0.010(4) -0.010(5) C72 0.104(8) 0.077(5) 0.070(5) -0.013(4) 0.034(5) 0.011(5) C73 0.097(8) 0.064(5) 0.059(5) -0.010(4) -0.019(5) -0.005(5) C74 0.091(8) 0.110(8) 0.095(7) -0.031(6) -0.004(5) 0.022(6) C75 0.107(8) 0.118(9) 0.131(9) -0.019(7) 0.029(7) -0.003(7) C76 0.150(12) 0.160(11) 0.118(10) 0.020(9) -0.053(8) -0.001(10) C77 0.074(8) 0.180(12) 0.197(13) -0.074(10) -0.013(8) 0.023(8) C78 0.089(7) 0.081(6) 0.068(6) -0.007(5) 0.008(5) 0.008(5) C79 0.083(7) 0.098(7) 0.069(5) -0.015(5) 0.007(5) 0.008(5) C80 0.072(6) 0.111(7) 0.051(4) -0.016(5) 0.004(4) -0.003(5) C81 0.133(9) 0.066(5) 0.079(6) -0.001(5) 0.010(6) -0.017(6) C82 0.176(11) 0.087(7) 0.040(4) 0.023(5) 0.009(5) 0.003(7) N8 0.088(6) 0.069(4) 0.061(4) -0.003(4) -0.001(4) -0.001(4) C83 0.206(15) 0.132(8) 0.043(5) -0.025(6) 0.012(7) 0.007(9) C84 0.174(13) 0.079(6) 0.092(8) -0.006(6) 0.014(7) 0.024(7) _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 1.959(6) . ? Zn1 O1 2.017(7) . ? Zn1 N3 2.098(8) . ? Zn1 N2 2.111(7) . ? Zn1 N8 2.11(5) 1_554 ? Zn2 O3 1.975(7) . ? Zn2 O4 2.000(6) . ? Zn2 N6 2.079(8) . ? Zn2 N7 2.108(7) . ? Zn2 N1 2.116(4) . ? O1 C27 1.311(8) . ? O2 C11 1.339(7) . ? O3 C69 1.338(7) . ? O4 C53 1.369(7) . ? N2 C18 1.277(8) . ? N2 C19 1.450(10) . ? N3 C25 1.267(10) . ? N3 C24 1.470(10) . ? N6 C60 1.273(9) . ? N6 C61 1.493(10) . ? N7 C67 1.278(9) . ? N7 C66 1.481(10) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.452(11) . ? C4 C5 1.3900 . ? C6 C7 1.188(12) . ? C7 C8 1.504(11) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C14 1.555(11) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C18 1.462(9) . ? C14 C16 1.540(13) . ? C14 C15 1.562(11) . ? C14 C17 1.568(13) . ? C19 C20 1.476(11) . ? C19 C24 1.546(10) . ? C20 C21 1.541(12) . ? C21 C22 1.515(13) . ? C22 C23 1.510(13) . ? C23 C24 1.512(12) . ? C25 C26 1.463(10) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C32 1.563(10) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C36 1.463(15) . ? C32 C34 1.524(14) . ? C32 C33 1.530(14) . ? C32 C35 1.545(14) . ? C36 C37 1.259(16) . ? C37 C38 1.416(18) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N4 1.3900 . ? N4 C41 1.3900 . ? C41 C42 1.3900 . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C45 C48 1.465(13) . ? C46 C47 1.3900 . ? C48 C49 1.170(13) . ? C49 C50 1.497(12) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C56 1.558(10) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C60 1.461(10) . ? C56 C59 1.540(14) . ? C56 C57 1.548(13) . ? C56 C58 1.556(14) . ? C61 C62 1.524(12) . ? C61 C66 1.529(10) . ? C62 C63 1.525(14) . ? C63 C64 1.509(12) . ? C64 C65 1.541(13) . ? C65 C66 1.508(11) . ? C67 C68 1.442(11) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C74 1.554(12) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C78 1.444(10) . ? C74 C76 1.522(12) . ? C74 C77 1.544(12) . ? C74 C75 1.565(12) . ? C78 C79 1.187(12) . ? C79 C80 1.486(11) . ? C80 C81 1.3900 . ? C80 C84 1.3900 . ? C81 C82 1.3900 . ? C82 N8 1.3900 . ? N8 C83 1.3900 . ? N8 Zn1 2.115(4) 1_556 ? C83 C84 1.3900 . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C91 C92 1.355(13) . ? C91 C92 1.355(13) 2_656 ? C92 C93 1.354(13) . ? C93 C94 1.334(14) . ? C94 C93 1.334(14) 2_656 ? C95 C96 1.342(14) . ? C95 C96 1.342(14) 2_657 ? C96 C97 1.332(14) . ? C97 C98 1.349(14) . ? C98 C97 1.349(14) 2_657 ? 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 97.6(3) . . ? O2 Zn1 N3 144.4(3) . . ? O1 Zn1 N3 88.1(3) . . ? O2 Zn1 N2 88.2(3) . . ? O1 Zn1 N2 163.5(3) . . ? N3 Zn1 N2 78.4(3) . . ? O2 Zn1 N8 105(2) . 1_554 ? O1 Zn1 N8 97(2) . 1_554 ? N3 Zn1 N8 109(2) . 1_554 ? N2 Zn1 N8 97(2) . 1_554 ? O3 Zn2 O4 97.7(3) . . ? O3 Zn2 N6 156.7(3) . . ? O4 Zn2 N6 87.4(3) . . ? O3 Zn2 N7 86.9(3) . . ? O4 Zn2 N7 153.4(3) . . ? N6 Zn2 N7 78.9(3) . . ? O3 Zn2 N1 99.4(2) . . ? O4 Zn2 N1 101.6(2) . . ? N6 Zn2 N1 101.8(3) . . ? N7 Zn2 N1 103.4(3) . . ? C27 O1 Zn1 132.8(5) . . ? C11 O2 Zn1 131.8(5) . . ? C69 O3 Zn2 131.6(5) . . ? C53 O4 Zn2 131.4(5) . . ? C18 N2 C19 122.8(7) . . ? C18 N2 Zn1 126.5(6) . . ? C19 N2 Zn1 110.7(5) . . ? C25 N3 C24 120.0(8) . . ? C25 N3 Zn1 124.7(7) . . ? C24 N3 Zn1 114.8(5) . . ? C60 N6 C61 121.5(8) . . ? C60 N6 Zn2 128.0(7) . . ? C61 N6 Zn2 110.5(5) . . ? C67 N7 C66 120.1(8) . . ? C67 N7 Zn2 124.3(7) . . ? C66 N7 Zn2 115.6(5) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn2 122.2(3) . . ? C5 N1 Zn2 117.8(3) . . ? C2 C1 N1 120.0 . . ? C3 C2 C1 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 C6 120.0(6) . . ? C4 C3 C6 120.0(6) . . ? C3 C4 C5 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 175.8(11) . . ? C6 C7 C8 177.0(11) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 119.0(6) . . ? C13 C8 C7 120.9(6) . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C14 118.9(5) . . ? C11 C10 C14 121.0(5) . . ? O2 C11 C12 121.3(5) . . ? O2 C11 C10 118.6(5) . . ? C12 C11 C10 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 C18 126.6(5) . . ? C13 C12 C18 113.4(5) . . ? C12 C13 C8 120.0 . . ? C16 C14 C10 112.0(8) . . ? C16 C14 C15 111.3(9) . . ? C10 C14 C15 106.3(8) . . ? C16 C14 C17 108.0(8) . . ? C10 C14 C17 111.6(8) . . ? C15 C14 C17 107.4(9) . . ? N2 C18 C12 124.4(7) . . ? N2 C19 C20 119.1(7) . . ? N2 C19 C24 106.8(7) . . ? C20 C19 C24 112.1(7) . . ? C19 C20 C21 111.8(8) . . ? C22 C21 C20 111.5(8) . . ? C23 C22 C21 113.0(9) . . ? C22 C23 C24 112.8(8) . . ? N3 C24 C23 114.8(7) . . ? N3 C24 C19 108.6(6) . . ? C23 C24 C19 110.3(7) . . ? N3 C25 C26 127.6(9) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 125.9(6) . . ? C31 C26 C25 113.8(6) . . ? O1 C27 C26 120.4(6) . . ? O1 C27 C28 119.6(6) . . ? C26 C27 C28 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C32 123.7(6) . . ? C29 C28 C32 116.0(6) . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C29 C30 C36 120.1(7) . . ? C31 C30 C36 119.9(7) . . ? C30 C31 C26 120.0 . . ? C34 C32 C33 107.7(8) . . ? C34 C32 C35 108.0(9) . . ? C33 C32 C35 106.1(9) . . ? C34 C32 C28 112.9(9) . . ? C33 C32 C28 109.9(8) . . ? C35 C32 C28 111.9(7) . . ? C37 C36 C30 177.8(12) . . ? C36 C37 C38 175.1(15) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 113.5(14) . . ? C42 C38 C37 126.2(14) . . ? C40 C39 C38 120.0 . . ? C39 C40 N4 120.0 . . ? C40 N4 C41 120.0 . . ? C42 C41 N4 120.0 . . ? C41 C42 C38 120.0 . . ? C43 N5 C47 120.0 . . ? C44 C43 N5 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 C48 120.7(6) . . ? C46 C45 C48 119.2(6) . . ? C47 C46 C45 120.0 . . ? C46 C47 N5 120.0 . . ? C49 C48 C45 174.1(13) . . ? C48 C49 C50 174.7(11) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 121.5(6) . . ? C55 C50 C49 118.5(6) . . ? C50 C51 C52 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 C56 118.2(6) . . ? C53 C52 C56 121.7(6) . . ? O4 C53 C54 121.9(5) . . ? O4 C53 C52 117.9(5) . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 C60 124.7(5) . . ? C55 C54 C60 115.2(5) . . ? C54 C55 C50 120.0 . . ? C59 C56 C57 113.9(9) . . ? C59 C56 C58 106.1(8) . . ? C57 C56 C58 105.5(9) . . ? C59 C56 C52 106.3(8) . . ? C57 C56 C52 112.2(7) . . ? C58 C56 C52 112.8(8) . . ? N6 C60 C54 125.9(9) . . ? N6 C61 C62 117.7(7) . . ? N6 C61 C66 108.4(6) . . ? C62 C61 C66 111.4(7) . . ? C61 C62 C63 109.6(9) . . ? C64 C63 C62 109.6(8) . . ? C63 C64 C65 113.0(7) . . ? C66 C65 C64 110.2(8) . . ? N7 C66 C65 117.2(7) . . ? N7 C66 C61 107.7(6) . . ? C65 C66 C61 112.1(6) . . ? N7 C67 C68 129.2(9) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 122.3(6) . . ? C73 C68 C67 117.5(6) . . ? O3 C69 C70 116.8(5) . . ? O3 C69 C68 123.0(5) . . ? C70 C69 C68 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C74 117.4(5) . . ? C69 C70 C74 122.6(5) . . ? C70 C71 C72 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 C78 122.0(6) . . ? C73 C72 C78 117.7(6) . . ? C72 C73 C68 120.0 . . ? C76 C74 C77 109.2(10) . . ? C76 C74 C70 109.1(9) . . ? C77 C74 C70 112.2(8) . . ? C76 C74 C75 108.9(10) . . ? C77 C74 C75 106.8(10) . . ? C70 C74 C75 110.6(8) . . ? C79 C78 C72 174.9(10) . . ? C78 C79 C80 179.0(11) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 118.4(6) . . ? C84 C80 C79 121.6(6) . . ? C82 C81 C80 120.0 . . ? C81 C82 N8 120.0 . . ? C82 N8 C83 120.0 . . ? C82 N8 Zn1 122.2(3) . 1_556 ? C83 N8 Zn1 117.8(3) . 1_556 ? C84 C83 N8 120.0 . . ? C83 C84 C80 120.0 . . ? C86 C85 C90 120.0 . . ? C85 C86 C87 120.0 . . ? C88 C87 C86 120.0 . . ? C87 C88 C89 120.0 . . ? C90 C89 C88 120.0 . . ? C89 C90 C85 120.0 . . ? C92 C91 C92 113(2) . 2_656 ? C93 C92 C91 123.2(18) . . ? C94 C93 C92 123.1(16) . . ? C93 C94 C93 114.5(19) 2_656 . ? C96 C95 C96 117(3) . 2_657 ? C97 C96 C95 124(2) . . ? C96 C97 C98 116(2) . . ? C97 C98 C97 123(3) . 2_657 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.612 _refine_diff_density_min -0.358 _refine_diff_density_rms 0.060 data_1a.Toluene _database_code_depnum_ccdc_archive 'CCDC 707608' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C91 H92 N8 O4 Zn2' _chemical_formula_weight 1492.47 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 C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 15.5160(14) _cell_length_b 28.981(3) _cell_length_c 19.4548(18) _cell_angle_alpha 90.00 _cell_angle_beta 103.236(2) _cell_angle_gamma 90.00 _cell_volume 8515.9(13) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 22174 _cell_measurement_theta_min 2.03 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.164 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3144 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.420 _exptl_absorpt_correction_T_max 0.561 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22174 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_sigmaI/netI 0.1107 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13580 _reflns_number_gt 7563 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0795P)^2^+0.3177P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(2) _refine_ls_number_reflns 13580 _refine_ls_number_parameters 797 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1386 _refine_ls_R_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.1951 _refine_ls_wR_factor_gt 0.1587 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.070 _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 0.85334(6) 0.33464(3) 0.19103(6) 0.0475(3) Uani 1 1 d . . . Zn2 Zn 0.84440(6) -0.03779(3) 0.69008(5) 0.0455(3) Uani 1 1 d . . . N3 N 0.7480(4) 0.3126(2) 0.2341(4) 0.0441(19) Uani 1 1 d D . . N4 N 0.7479(5) 0.3739(3) 0.1333(4) 0.0455(19) Uani 1 1 d . . . N6 N 0.7361(5) -0.0068(2) 0.7191(4) 0.050(2) Uani 1 1 d D . . N7 N 0.7442(5) -0.0840(2) 0.6486(4) 0.052(2) Uani 1 1 d D . . O1 O 0.9337(4) 0.3822(2) 0.1699(4) 0.0603(19) Uani 1 1 d . . . O2 O 0.9331(4) 0.3095(2) 0.2789(4) 0.0619(19) Uani 1 1 d . . . O3 O 0.9197(4) -0.0160(2) 0.7805(4) 0.0576(19) Uani 1 1 d . . . O4 O 0.9303(4) -0.0805(2) 0.6639(4) 0.061(2) Uani 1 1 d . . . N1 N 0.8587(4) 0.01263(19) 0.6141(4) 0.063(3) Uani 1 1 d G . . C1 C 0.8517(6) 0.00216(19) 0.5433(4) 0.115(5) Uani 1 1 d G . . H1A H 0.8423 -0.0282 0.5277 0.138 Uiso 1 1 calc R . . C2 C 0.8587(6) 0.0370(3) 0.4958(3) 0.125(6) Uani 1 1 d G . . H2A H 0.8541 0.0300 0.4484 0.150 Uiso 1 1 calc R . . C3 C 0.8727(6) 0.0823(2) 0.5191(4) 0.065(3) Uani 1 1 d G . . C4 C 0.8797(6) 0.09279(17) 0.5899(4) 0.130(6) Uani 1 1 d G . . H4A H 0.8891 0.1231 0.6054 0.156 Uiso 1 1 calc R . . C5 C 0.8727(6) 0.0579(2) 0.6374(3) 0.127(6) Uani 1 1 d G . . H5A H 0.8773 0.0650 0.6847 0.152 Uiso 1 1 calc R . . C6 C 0.8791(7) 0.1202(4) 0.4701(7) 0.072(4) Uani 1 1 d . . . C7 C 0.8839(7) 0.1535(5) 0.4357(7) 0.070(3) Uani 1 1 d . . . C8 C 0.8971(4) 0.19450(18) 0.3938(4) 0.061(3) Uani 1 1 d G . . C9 C 0.9820(4) 0.2108(2) 0.3963(3) 0.057(3) Uani 1 1 d G . . H9A H 1.0308 0.1955 0.4233 0.068 Uiso 1 1 calc R . . C10 C 0.9940(3) 0.2500(2) 0.3584(4) 0.052(3) Uani 1 1 d G . . C11 C 0.9210(4) 0.27290(18) 0.3180(3) 0.054(3) Uani 1 1 d G . . C12 C 0.8361(3) 0.2566(2) 0.3155(4) 0.051(3) Uani 1 1 d G . . C13 C 0.8241(3) 0.2174(2) 0.3534(4) 0.063(3) Uani 1 1 d G . . H13A H 0.7673 0.2065 0.3518 0.076 Uiso 1 1 calc R . . C14 C 1.0907(6) 0.2678(4) 0.3644(7) 0.072(3) Uani 1 1 d . . . C15 C 1.1124(8) 0.2698(5) 0.2928(8) 0.103(4) Uani 1 1 d . . . H15A H 1.0700 0.2890 0.2620 0.154 Uiso 1 1 calc R . . H15B H 1.1104 0.2393 0.2734 0.154 Uiso 1 1 calc R . . H15C H 1.1707 0.2824 0.2974 0.154 Uiso 1 1 calc R . . C16 C 1.0948(8) 0.3168(4) 0.3976(9) 0.122(6) Uani 1 1 d . . . H16A H 1.0539 0.3368 0.3668 0.182 Uiso 1 1 calc R . . H16B H 1.1537 0.3289 0.4039 0.182 Uiso 1 1 calc R . . H16C H 1.0793 0.3150 0.4425 0.182 Uiso 1 1 calc R . . C17 C 1.1600(8) 0.2387(4) 0.4176(10) 0.148(7) Uani 1 1 d . . . H17A H 1.1621 0.2080 0.3994 0.221 Uiso 1 1 calc R . . H17B H 1.1432 0.2373 0.4621 0.221 Uiso 1 1 calc R . . H17C H 1.2173 0.2527 0.4240 0.221 Uiso 1 1 calc R . . C18 C 0.7552(6) 0.2787(3) 0.2778(5) 0.052(3) Uani 1 1 d D . . H18A H 0.7026 0.2670 0.2860 0.062 Uiso 1 1 calc R . . C19 C 0.6617(5) 0.3334(3) 0.2036(5) 0.053(2) Uani 1 1 d . . . H19A H 0.6578 0.3609 0.2320 0.064 Uiso 1 1 calc R . . C20 C 0.5800(5) 0.3053(3) 0.2041(6) 0.053(2) Uani 1 1 d . . . H20A H 0.5790 0.2976 0.2524 0.064 Uiso 1 1 calc R . . H20B H 0.5822 0.2767 0.1787 0.064 Uiso 1 1 calc R . . C21 C 0.4952(5) 0.3317(4) 0.1699(5) 0.074(3) Uani 1 1 d . . . H21A H 0.4444 0.3117 0.1674 0.089 Uiso 1 1 calc R . . H21B H 0.4888 0.3580 0.1990 0.089 Uiso 1 1 calc R . . C22 C 0.4970(6) 0.3483(4) 0.0955(6) 0.077(3) Uani 1 1 d D . . H22A H 0.4447 0.3667 0.0768 0.092 Uiso 1 1 calc R . . H22B H 0.4961 0.3219 0.0647 0.092 Uiso 1 1 calc R . . C23 C 0.5816(5) 0.3777(3) 0.0967(6) 0.059(3) Uani 1 1 d D . . H23A H 0.5832 0.3865 0.0489 0.071 Uiso 1 1 calc R . . H23B H 0.5797 0.4056 0.1238 0.071 Uiso 1 1 calc R . . C24 C 0.6625(5) 0.3511(3) 0.1287(4) 0.047(2) Uani 1 1 d . . . H24A H 0.6621 0.3237 0.0991 0.056 Uiso 1 1 calc R . . C25 C 0.7543(6) 0.4153(3) 0.1108(6) 0.057(3) Uani 1 1 d . . . H25A H 0.7017 0.4309 0.0925 0.069 Uiso 1 1 calc R . . C26 C 0.8359(3) 0.43984(19) 0.1114(4) 0.045(3) Uani 1 1 d G . . C27 C 0.9201(4) 0.42098(16) 0.1331(3) 0.046(2) Uani 1 1 d G . . C28 C 0.9933(3) 0.4453(2) 0.1228(4) 0.056(3) Uani 1 1 d G . . C29 C 0.9824(3) 0.4884(2) 0.0908(4) 0.068(3) Uani 1 1 d G . . H29A H 1.0314 0.5046 0.0839 0.082 Uiso 1 1 calc R . . C30 C 0.8982(4) 0.50726(17) 0.0690(4) 0.058(3) Uani 1 1 d G . . C31 C 0.8249(3) 0.4830(2) 0.0794(4) 0.059(3) Uani 1 1 d G . . H31A H 0.7685 0.4956 0.0648 0.071 Uiso 1 1 calc R . . C32 C 1.0876(7) 0.4254(4) 0.1438(7) 0.070(3) Uani 1 1 d . . . C33 C 1.1568(6) 0.4564(5) 0.1242(7) 0.113(5) Uani 1 1 d . . . H33A H 1.1431 0.4610 0.0740 0.169 Uiso 1 1 calc R . . H33B H 1.2140 0.4422 0.1388 0.169 Uiso 1 1 calc R . . H33C H 1.1572 0.4856 0.1475 0.169 Uiso 1 1 calc R . . C34 C 1.1163(8) 0.4162(5) 0.2227(7) 0.098(4) Uani 1 1 d . . . H34A H 1.0756 0.3950 0.2364 0.148 Uiso 1 1 calc R . . H34B H 1.1166 0.4446 0.2481 0.148 Uiso 1 1 calc R . . H34C H 1.1746 0.4031 0.2336 0.148 Uiso 1 1 calc R . . C35 C 1.0884(8) 0.3813(5) 0.1019(8) 0.122(6) Uani 1 1 d . . . H35A H 1.0466 0.3598 0.1133 0.183 Uiso 1 1 calc R . . H35B H 1.1466 0.3680 0.1137 0.183 Uiso 1 1 calc R . . H35C H 1.0725 0.3881 0.0524 0.183 Uiso 1 1 calc R . . C36 C 0.8861(7) 0.5530(4) 0.0359(7) 0.068(3) Uani 1 1 d . . . C37 C 0.8775(7) 0.5901(4) 0.0094(8) 0.081(4) Uani 1 1 d . . . C38 C 0.8697(7) 0.6355(3) -0.0200(7) 0.088(4) Uani 1 1 d G . . C39 C 0.8928(8) 0.6743(4) 0.0223(6) 0.175(8) Uani 1 1 d G . . H39A H 0.9132 0.6710 0.0709 0.210 Uiso 1 1 calc R . . C40 C 0.8853(8) 0.7180(3) -0.0080(8) 0.211(11) Uani 1 1 d G . . H40A H 0.9007 0.7439 0.0203 0.253 Uiso 1 1 calc R . . N2 N 0.8548(7) 0.7229(3) -0.0805(9) 0.176(8) Uani 1 1 d G . . C41 C 0.8318(8) 0.6841(5) -0.1228(6) 0.226(12) Uani 1 1 d G . . H41A H 0.8114 0.6874 -0.1714 0.271 Uiso 1 1 calc R . . C42 C 0.8392(8) 0.6405(4) -0.0925(6) 0.176(9) Uani 1 1 d G . . H42A H 0.8238 0.6145 -0.1208 0.211 Uiso 1 1 calc R . . N5 N 0.8673(4) 0.2825(2) 1.1185(4) 0.054(2) Uani 1 1 d G . . C43 C 0.8400(5) 0.29012(19) 1.0462(4) 0.093(4) Uani 1 1 d G . . H43A H 0.8184 0.3189 1.0293 0.112 Uiso 1 1 calc R . . C44 C 0.8451(6) 0.2547(3) 0.9991(3) 0.114(5) Uani 1 1 d G . . H44A H 0.8268 0.2598 0.9507 0.137 Uiso 1 1 calc R . . C45 C 0.8774(5) 0.2117(2) 1.0243(4) 0.066(3) Uani 1 1 d G . . C46 C 0.9047(6) 0.20413(19) 1.0966(5) 0.125(6) Uani 1 1 d G . . H46A H 0.9263 0.1754 1.1134 0.150 Uiso 1 1 calc R . . C47 C 0.8996(5) 0.2395(3) 1.1436(3) 0.110(5) Uani 1 1 d G . . H47A H 0.9179 0.2345 1.1920 0.132 Uiso 1 1 calc R . . C48 C 0.8775(7) 0.1737(4) 0.9735(6) 0.063(3) Uani 1 1 d . . . C49 C 0.8804(7) 0.1413(3) 0.9392(6) 0.064(3) Uani 1 1 d . . . C50 C 0.8890(4) 0.09881(18) 0.8983(3) 0.057(3) Uani 1 1 d G . . C51 C 0.9725(4) 0.0801(2) 0.9023(3) 0.061(3) Uani 1 1 d G . . H51A H 1.0220 0.0936 0.9313 0.073 Uiso 1 1 calc R . . C52 C 0.9818(3) 0.0411(2) 0.8630(4) 0.053(3) Uani 1 1 d G . . C53 C 0.9077(4) 0.02093(17) 0.8196(3) 0.050(3) Uani 1 1 d G . . C54 C 0.8243(3) 0.0397(2) 0.8156(3) 0.050(3) Uani 1 1 d G . . C55 C 0.8149(3) 0.0786(2) 0.8550(4) 0.060(3) Uani 1 1 d G . . H55A H 0.7590 0.0911 0.8523 0.072 Uiso 1 1 calc R . . C56 C 1.0774(6) 0.0224(3) 0.8685(6) 0.059(3) Uani 1 1 d . . . C57 C 1.0981(7) 0.0228(5) 0.7951(7) 0.088(4) Uani 1 1 d . . . H57A H 1.1567 0.0111 0.7983 0.133 Uiso 1 1 calc R . . H57B H 1.0944 0.0539 0.7774 0.133 Uiso 1 1 calc R . . H57C H 1.0560 0.0038 0.7636 0.133 Uiso 1 1 calc R . . C58 C 1.1495(7) 0.0511(4) 0.9188(7) 0.087(4) Uani 1 1 d . . . H58A H 1.1385 0.0509 0.9654 0.130 Uiso 1 1 calc R . . H58B H 1.1481 0.0823 0.9020 0.130 Uiso 1 1 calc R . . H58C H 1.2067 0.0379 0.9203 0.130 Uiso 1 1 calc R . . C59 C 1.0850(7) -0.0275(3) 0.8958(7) 0.083(4) Uani 1 1 d . . . H59A H 1.0728 -0.0284 0.9420 0.125 Uiso 1 1 calc R . . H59B H 1.1438 -0.0388 0.8983 0.125 Uiso 1 1 calc R . . H59C H 1.0431 -0.0466 0.8643 0.125 Uiso 1 1 calc R . . C60 C 0.7412(6) 0.0233(3) 0.7684(5) 0.055(3) Uani 1 1 d D . . H60A H 0.6884 0.0358 0.7749 0.067 Uiso 1 1 calc R . . C61 C 0.6529(5) -0.0198(3) 0.6724(5) 0.045(2) Uani 1 1 d . . . H61A H 0.6541 -0.0061 0.6265 0.054 Uiso 1 1 calc R . . C62 C 0.5681(6) -0.0044(4) 0.6878(6) 0.062(3) Uani 1 1 d . . . H62A H 0.5681 0.0289 0.6919 0.074 Uiso 1 1 calc R . . H62B H 0.5623 -0.0174 0.7324 0.074 Uiso 1 1 calc R . . C63 C 0.4919(6) -0.0193(3) 0.6307(6) 0.075(3) Uani 1 1 d . . . H63A H 0.4947 -0.0035 0.5873 0.090 Uiso 1 1 calc R . . H63B H 0.4373 -0.0102 0.6432 0.090 Uiso 1 1 calc R . . C64 C 0.4905(6) -0.0707(4) 0.6183(6) 0.076(3) Uani 1 1 d . . . H64A H 0.4811 -0.0865 0.6600 0.091 Uiso 1 1 calc R . . H64B H 0.4415 -0.0783 0.5792 0.091 Uiso 1 1 calc R . . C65 C 0.5748(6) -0.0875(4) 0.6022(6) 0.064(3) Uani 1 1 d . . . H65A H 0.5807 -0.0751 0.5572 0.077 Uiso 1 1 calc R . . H65B H 0.5737 -0.1209 0.5987 0.077 Uiso 1 1 calc R . . C66 C 0.6549(5) -0.0721(3) 0.6612(4) 0.0430(19) Uani 1 1 d . . . H66A H 0.6495 -0.0871 0.7052 0.052 Uiso 1 1 calc R . . C67 C 0.7555(6) -0.1234(3) 0.6212(5) 0.045(2) Uani 1 1 d D . . H67A H 0.7053 -0.1416 0.6063 0.054 Uiso 1 1 calc R . . C68 C 0.8380(3) -0.1423(2) 0.6111(4) 0.044(3) Uani 1 1 d G . . C69 C 0.9201(4) -0.12087(17) 0.6310(3) 0.050(3) Uani 1 1 d G . . C70 C 0.9954(3) -0.1431(2) 0.6205(4) 0.054(3) Uani 1 1 d GD . . C71 C 0.9887(3) -0.1867(2) 0.5901(4) 0.061(3) Uani 1 1 d G . . H71A H 1.0391 -0.2016 0.5830 0.073 Uiso 1 1 calc R . . C72 C 0.9066(4) -0.20815(17) 0.5702(4) 0.062(3) Uani 1 1 d G . . C73 C 0.8313(3) -0.1860(2) 0.5807(4) 0.053(3) Uani 1 1 d G . . H73A H 0.7764 -0.2003 0.5674 0.063 Uiso 1 1 calc R . . C74 C 1.0883(6) -0.1196(3) 0.6349(6) 0.061(3) Uani 1 1 d D . . C75 C 1.1190(7) -0.1079(4) 0.7147(6) 0.081(4) Uani 1 1 d D . . H75A H 1.1255 -0.1359 0.7418 0.121 Uiso 1 1 calc R . . H75B H 1.0758 -0.0885 0.7285 0.121 Uiso 1 1 calc R . . H75C H 1.1748 -0.0921 0.7232 0.121 Uiso 1 1 calc R . . C76 C 1.0819(8) -0.0727(4) 0.5945(7) 0.098(4) Uani 1 1 d D . . H76A H 1.0637 -0.0782 0.5446 0.147 Uiso 1 1 calc R . . H76B H 1.1387 -0.0579 0.6050 0.147 Uiso 1 1 calc R . . H76C H 1.0393 -0.0532 0.6091 0.147 Uiso 1 1 calc R . . C77 C 1.1601(8) -0.1491(5) 0.6143(10) 0.139(7) Uani 1 1 d . . . H77A H 1.1652 -0.1779 0.6394 0.208 Uiso 1 1 calc R . . H77B H 1.2157 -0.1331 0.6263 0.208 Uiso 1 1 calc R . . H77C H 1.1446 -0.1549 0.5644 0.208 Uiso 1 1 calc R . . C78 C 0.8971(6) -0.2545(3) 0.5389(6) 0.062(3) Uani 1 1 d . . . C79 C 0.8883(7) -0.2912(5) 0.5125(8) 0.084(4) Uani 1 1 d . . . C80 C 0.8772(6) -0.3366(2) 0.4759(7) 0.093(5) Uani 1 1 d G . . C81 C 0.8816(7) -0.3766(4) 0.5160(5) 0.145(7) Uani 1 1 d G . . H81A H 0.8900 -0.3746 0.5648 0.174 Uiso 1 1 calc R . . C82 C 0.8733(7) -0.4194(3) 0.4831(8) 0.155(9) Uani 1 1 d G . . H82A H 0.8762 -0.4462 0.5100 0.186 Uiso 1 1 calc R . . N8 N 0.8607(7) -0.4223(3) 0.4102(8) 0.198(9) Uani 1 1 d G . . C83 C 0.8564(9) -0.3823(5) 0.3701(5) 0.244(13) Uani 1 1 d G . . H83A H 0.8479 -0.3843 0.3213 0.293 Uiso 1 1 calc R . . C84 C 0.8646(8) -0.3395(4) 0.4030(6) 0.164(8) Uani 1 1 d G . . H84A H 0.8617 -0.3127 0.3761 0.196 Uiso 1 1 calc R . . C85 C 0.8634(11) 0.7079(6) 0.2195(11) 0.213(3) Uiso 1 1 d D . . H85A H 0.8135 0.6958 0.1857 0.320 Uiso 1 1 calc R . . H85B H 0.8849 0.7351 0.2006 0.320 Uiso 1 1 calc R . . H85C H 0.8458 0.7157 0.2622 0.320 Uiso 1 1 calc R . . C86 C 0.9377(9) 0.6712(6) 0.2356(9) 0.213(3) Uiso 1 1 d GD . . C87 C 0.9390(9) 0.6285(6) 0.2031(7) 0.213(3) Uiso 1 1 d G . . H87A H 0.8893 0.6183 0.1702 0.256 Uiso 1 1 calc R . . C88 C 1.0145(12) 0.6012(5) 0.2196(8) 0.213(3) Uiso 1 1 d G . . H88A H 1.0154 0.5727 0.1979 0.256 Uiso 1 1 calc R . . C89 C 1.0888(9) 0.6165(6) 0.2687(8) 0.213(3) Uiso 1 1 d G . . H89A H 1.1393 0.5982 0.2798 0.256 Uiso 1 1 calc R . . C90 C 1.0875(9) 0.6591(6) 0.3013(7) 0.213(3) Uiso 1 1 d G . . H90A H 1.1372 0.6693 0.3341 0.256 Uiso 1 1 calc R . . C91 C 1.0120(12) 0.6864(5) 0.2847(8) 0.213(3) Uiso 1 1 d G . . H91B H 1.0112 0.7150 0.3064 0.256 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 0.0586(6) 0.0319(6) 0.0539(8) 0.0003(6) 0.0168(6) 0.0023(5) Zn2 0.0577(6) 0.0309(6) 0.0494(7) -0.0016(6) 0.0151(5) -0.0007(5) N3 0.055(4) 0.040(4) 0.037(4) -0.003(4) 0.010(4) 0.004(3) N4 0.056(4) 0.037(4) 0.043(5) 0.002(3) 0.009(4) -0.004(3) N6 0.068(5) 0.031(4) 0.049(5) 0.001(4) 0.011(4) 0.000(3) N7 0.054(4) 0.037(4) 0.064(6) 0.003(4) 0.012(4) 0.010(3) O1 0.054(4) 0.047(4) 0.082(5) 0.011(4) 0.023(4) -0.003(3) O2 0.064(4) 0.056(4) 0.061(5) 0.017(4) 0.005(4) -0.009(3) O3 0.063(4) 0.040(3) 0.065(5) -0.024(4) 0.004(4) 0.005(3) O4 0.049(4) 0.045(4) 0.086(6) -0.029(4) 0.011(4) -0.011(3) N1 0.077(5) 0.028(4) 0.088(8) 0.001(5) 0.028(5) -0.004(4) C1 0.223(16) 0.065(8) 0.067(10) 0.037(7) 0.055(10) 0.002(9) C2 0.249(17) 0.046(7) 0.108(12) -0.006(7) 0.104(12) -0.014(9) C3 0.082(7) 0.066(8) 0.054(8) 0.020(6) 0.027(6) -0.010(6) C4 0.264(18) 0.050(8) 0.084(11) -0.011(8) 0.058(11) -0.065(10) C5 0.245(16) 0.064(8) 0.051(8) 0.004(7) -0.009(9) -0.083(9) C6 0.067(7) 0.066(8) 0.084(10) 0.014(8) 0.022(7) 0.001(6) C7 0.072(7) 0.080(9) 0.064(9) 0.002(7) 0.030(7) -0.005(6) C8 0.085(7) 0.027(5) 0.068(8) 0.013(5) 0.010(6) 0.012(5) C9 0.075(6) 0.036(5) 0.058(7) 0.021(5) 0.014(5) -0.004(4) C10 0.059(6) 0.042(5) 0.059(7) 0.011(5) 0.021(5) 0.010(4) C11 0.060(6) 0.048(6) 0.054(7) 0.015(5) 0.013(5) 0.000(5) C12 0.057(6) 0.028(5) 0.066(8) 0.002(5) 0.008(5) 0.000(4) C13 0.057(6) 0.064(7) 0.063(8) 0.006(7) 0.003(6) -0.007(5) C14 0.050(6) 0.067(7) 0.094(10) 0.015(7) 0.005(6) -0.007(5) C15 0.086(8) 0.102(10) 0.132(13) 0.021(10) 0.050(9) 0.007(7) C16 0.096(9) 0.076(9) 0.165(14) 0.008(10) -0.028(9) -0.004(7) C17 0.076(8) 0.095(10) 0.26(2) 0.090(12) 0.009(11) 0.007(7) C18 0.059(6) 0.052(6) 0.044(6) -0.006(5) 0.014(5) -0.008(5) C19 0.059(5) 0.047(5) 0.054(6) -0.001(5) 0.014(4) 0.001(5) C20 0.050(5) 0.052(6) 0.057(6) 0.004(5) 0.011(5) 0.004(4) C21 0.053(5) 0.088(7) 0.084(8) 0.001(6) 0.019(5) 0.007(5) C22 0.065(6) 0.074(8) 0.084(8) 0.022(6) 0.001(6) -0.013(5) C23 0.045(5) 0.050(6) 0.080(8) 0.003(5) 0.006(5) -0.006(4) C24 0.055(5) 0.040(5) 0.044(5) -0.011(4) 0.007(4) -0.001(4) C25 0.054(6) 0.051(6) 0.062(7) -0.019(5) 0.003(5) 0.002(4) C26 0.041(5) 0.033(6) 0.057(7) 0.006(5) 0.005(5) 0.006(4) C27 0.059(6) 0.031(5) 0.047(7) -0.010(5) 0.008(5) -0.010(4) C28 0.051(5) 0.062(7) 0.054(7) 0.027(5) 0.011(5) -0.007(4) C29 0.057(6) 0.051(6) 0.093(9) 0.019(6) 0.010(6) -0.008(5) C30 0.066(6) 0.040(6) 0.067(8) 0.003(6) 0.013(6) -0.008(5) C31 0.053(6) 0.047(6) 0.075(9) 0.007(6) 0.011(6) 0.003(5) C32 0.071(7) 0.064(7) 0.083(9) 0.021(6) 0.031(6) -0.004(5) C33 0.059(6) 0.135(10) 0.151(12) 0.075(10) 0.038(8) -0.006(7) C34 0.078(8) 0.139(11) 0.075(9) 0.033(8) 0.012(7) 0.023(7) C35 0.064(7) 0.147(14) 0.163(16) 0.040(12) 0.041(9) 0.032(8) C36 0.067(6) 0.054(7) 0.077(9) 0.020(7) 0.007(6) 0.000(5) C37 0.068(7) 0.064(7) 0.115(11) 0.046(8) 0.024(7) 0.008(6) C38 0.089(8) 0.067(9) 0.117(13) 0.026(9) 0.042(9) 0.002(6) C39 0.26(2) 0.055(10) 0.20(2) 0.049(12) 0.021(17) -0.023(12) C40 0.29(3) 0.075(13) 0.30(3) 0.030(17) 0.14(3) 0.033(15) N2 0.186(14) 0.106(12) 0.27(2) 0.107(15) 0.116(16) 0.059(11) C41 0.39(3) 0.117(17) 0.22(2) 0.085(18) 0.17(2) 0.06(2) C42 0.28(2) 0.090(12) 0.19(2) 0.087(13) 0.108(18) 0.042(13) N5 0.067(5) 0.045(5) 0.051(6) -0.009(4) 0.019(4) 0.006(4) C43 0.184(13) 0.031(6) 0.075(10) 0.020(6) 0.051(9) 0.022(7) C44 0.209(15) 0.075(9) 0.045(8) -0.015(7) 0.003(9) 0.030(9) C45 0.069(7) 0.028(5) 0.103(11) -0.023(6) 0.021(7) 0.005(5) C46 0.214(16) 0.085(10) 0.065(10) -0.030(8) 0.009(10) 0.023(10) C47 0.192(13) 0.071(9) 0.082(10) -0.012(8) 0.063(9) 0.018(8) C48 0.074(7) 0.052(7) 0.060(8) -0.015(6) 0.010(6) 0.013(5) C49 0.077(7) 0.042(6) 0.060(8) -0.020(6) -0.011(6) 0.017(5) C50 0.071(6) 0.058(6) 0.044(7) -0.008(5) 0.019(6) 0.024(5) C51 0.054(6) 0.058(6) 0.064(7) 0.000(6) -0.002(5) -0.004(5) C52 0.056(5) 0.041(5) 0.058(7) -0.007(5) 0.002(5) 0.006(4) C53 0.059(6) 0.029(5) 0.060(7) -0.002(5) 0.009(5) -0.003(4) C54 0.050(5) 0.060(7) 0.039(6) -0.013(5) 0.011(5) -0.003(5) C55 0.073(7) 0.047(6) 0.065(8) -0.008(6) 0.025(6) 0.007(5) C56 0.061(6) 0.050(6) 0.062(7) -0.010(5) 0.006(5) -0.010(5) C57 0.062(7) 0.106(10) 0.103(11) -0.004(8) 0.031(7) 0.003(6) C58 0.062(6) 0.089(8) 0.099(10) -0.043(8) -0.002(7) -0.002(6) C59 0.072(6) 0.070(8) 0.110(10) 0.011(7) 0.026(7) 0.032(5) C60 0.061(6) 0.035(5) 0.074(8) 0.000(5) 0.025(6) 0.001(4) C61 0.044(5) 0.039(5) 0.050(6) -0.002(4) 0.005(4) -0.005(3) C62 0.053(6) 0.056(6) 0.076(8) 0.002(5) 0.016(6) 0.011(5) C63 0.053(6) 0.074(7) 0.096(9) 0.013(6) 0.014(6) 0.005(5) C64 0.049(6) 0.082(8) 0.092(9) -0.014(7) 0.007(6) -0.005(5) C65 0.060(6) 0.060(6) 0.073(8) -0.004(6) 0.018(6) -0.016(5) C66 0.054(5) 0.034(4) 0.047(5) 0.005(4) 0.023(4) 0.002(3) C67 0.056(5) 0.030(5) 0.049(6) -0.006(4) 0.013(5) -0.007(4) C68 0.048(6) 0.034(6) 0.051(7) 0.002(5) 0.011(5) 0.002(4) C69 0.062(6) 0.042(6) 0.047(7) -0.015(5) 0.016(5) -0.001(5) C70 0.047(5) 0.047(6) 0.069(7) 0.001(5) 0.017(5) -0.011(4) C71 0.053(6) 0.065(7) 0.068(8) -0.011(6) 0.018(6) 0.000(5) C72 0.093(8) 0.042(6) 0.054(7) -0.016(6) 0.026(6) 0.003(5) C73 0.073(7) 0.036(6) 0.050(7) -0.004(5) 0.018(6) -0.005(5) C74 0.065(6) 0.050(6) 0.068(8) -0.008(6) 0.017(6) -0.007(5) C75 0.052(6) 0.110(9) 0.074(9) -0.014(7) 0.000(6) 0.004(6) C76 0.086(8) 0.101(9) 0.102(10) 0.022(8) 0.010(7) -0.043(7) C77 0.078(8) 0.111(11) 0.239(19) -0.076(12) 0.059(11) -0.008(7) C78 0.061(6) 0.037(6) 0.088(9) -0.014(6) 0.019(6) 0.011(5) C79 0.071(7) 0.071(8) 0.109(11) -0.010(9) 0.018(7) 0.009(6) C80 0.073(7) 0.046(7) 0.160(16) -0.038(9) 0.024(9) 0.000(6) C81 0.183(15) 0.085(12) 0.176(18) -0.014(13) 0.060(14) -0.027(11) C82 0.154(13) 0.054(9) 0.24(2) -0.084(12) 0.001(15) 0.016(8) N8 0.224(17) 0.094(11) 0.29(2) -0.119(16) 0.080(17) -0.017(11) C83 0.35(3) 0.104(15) 0.24(3) -0.110(18) 0.01(2) 0.018(18) C84 0.26(2) 0.135(16) 0.090(13) -0.039(12) 0.018(14) 0.026(14) _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 1.964(6) . ? Zn1 O2 2.003(7) . ? Zn1 N4 2.096(7) . ? Zn1 N3 2.100(7) . ? Zn1 N5 2.112(5) 1_554 ? Zn2 O4 1.970(6) . ? Zn2 O3 1.980(6) . ? Zn2 N7 2.071(7) . ? Zn2 N6 2.094(8) . ? Zn2 N1 2.126(5) . ? N3 C18 1.286(9) . ? N3 C19 1.464(10) . ? N4 C25 1.288(11) . ? N4 C24 1.465(10) . ? N6 C60 1.286(10) . ? N6 C61 1.449(10) . ? N7 C67 1.289(9) . ? N7 C66 1.502(10) . ? O1 C27 1.324(8) . ? O2 C11 1.344(7) . ? O3 C53 1.349(7) . ? O4 C69 1.325(7) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.472(14) . ? C4 C5 1.3900 . ? C6 C7 1.186(15) . ? C7 C8 1.482(14) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C14 1.566(11) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C18 1.451(10) . ? C14 C15 1.506(17) . ? C14 C16 1.557(16) . ? C14 C17 1.558(16) . ? C19 C20 1.507(11) . ? C19 C24 1.547(11) . ? C20 C21 1.536(12) . ? C21 C22 1.531(13) . ? C22 C23 1.561(11) . ? C23 C24 1.483(11) . ? C25 C26 1.449(10) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C32 1.538(11) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C36 1.468(12) . ? C32 C33 1.514(14) . ? C32 C35 1.517(16) . ? C32 C34 1.522(15) . ? C36 C37 1.187(14) . ? C37 C38 1.428(13) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N2 1.3900 . ? N2 C41 1.3900 . ? C41 C42 1.3900 . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn1 2.112(5) 1_556 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C45 C48 1.480(12) . ? C46 C47 1.3900 . ? C48 C49 1.159(13) . ? C49 C50 1.488(11) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C56 1.560(10) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C60 1.479(10) . ? C56 C57 1.534(16) . ? C56 C59 1.537(14) . ? C56 C58 1.549(13) . ? C61 C62 1.482(11) . ? C61 C66 1.534(10) . ? C62 C63 1.488(13) . ? C63 C64 1.510(12) . ? C64 C65 1.494(13) . ? C65 C66 1.551(12) . ? C67 C68 1.447(9) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C74 1.560(9) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C78 1.467(11) . ? C74 C77 1.528(15) . ? C74 C75 1.555(12) . ? C74 C76 1.561(12) . ? C78 C79 1.177(15) . ? C79 C80 1.485(15) . ? C80 C81 1.3900 . ? C80 C84 1.3900 . ? C81 C82 1.3900 . ? C82 N8 1.3900 . ? N8 C83 1.3900 . ? C83 C84 1.3900 . ? C85 C86 1.549(14) . ? C86 C87 1.3900 . ? C86 C91 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C90 C91 1.3900 . ? 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 O2 97.8(3) . . ? O1 Zn1 N4 87.9(3) . . ? O2 Zn1 N4 155.3(3) . . ? O1 Zn1 N3 152.5(3) . . ? O2 Zn1 N3 86.2(3) . . ? N4 Zn1 N3 78.2(3) . . ? O1 Zn1 N5 101.2(3) . 1_554 ? O2 Zn1 N5 99.9(3) . 1_554 ? N4 Zn1 N5 102.5(3) . 1_554 ? N3 Zn1 N5 104.9(3) . 1_554 ? O4 Zn2 O3 97.7(3) . . ? O4 Zn2 N7 89.1(3) . . ? O3 Zn2 N7 142.2(3) . . ? O4 Zn2 N6 166.3(3) . . ? O3 Zn2 N6 88.3(3) . . ? N7 Zn2 N6 78.8(3) . . ? O4 Zn2 N1 93.9(3) . . ? O3 Zn2 N1 105.3(3) . . ? N7 Zn2 N1 111.3(3) . . ? N6 Zn2 N1 96.3(3) . . ? C18 N3 C19 121.0(8) . . ? C18 N3 Zn1 122.6(6) . . ? C19 N3 Zn1 115.8(5) . . ? C25 N4 C24 122.7(7) . . ? C25 N4 Zn1 125.1(6) . . ? C24 N4 Zn1 111.8(5) . . ? C60 N6 C61 122.6(8) . . ? C60 N6 Zn2 125.2(7) . . ? C61 N6 Zn2 111.9(5) . . ? C67 N7 C66 119.2(7) . . ? C67 N7 Zn2 125.0(6) . . ? C66 N7 Zn2 115.2(5) . . ? C27 O1 Zn1 132.7(5) . . ? C11 O2 Zn1 129.1(5) . . ? C53 O3 Zn2 128.6(5) . . ? C69 O4 Zn2 131.8(5) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn2 122.8(4) . . ? C5 N1 Zn2 117.1(4) . . ? N1 C1 C2 120.0 . . ? C3 C2 C1 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 C6 118.5(7) . . ? C2 C3 C6 121.5(7) . . ? C3 C4 C5 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 173.8(14) . . ? C6 C7 C8 175.7(12) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 120.2(6) . . ? C13 C8 C7 119.8(6) . . ? C8 C9 C10 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C14 118.2(6) . . ? C11 C10 C14 121.8(6) . . ? O2 C11 C12 120.2(5) . . ? O2 C11 C10 119.8(5) . . ? C12 C11 C10 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 C18 124.9(5) . . ? C13 C12 C18 115.1(5) . . ? C12 C13 C8 120.0 . . ? C15 C14 C16 110.5(12) . . ? C15 C14 C17 111.7(11) . . ? C16 C14 C17 105.2(10) . . ? C15 C14 C10 111.0(10) . . ? C16 C14 C10 106.2(9) . . ? C17 C14 C10 112.0(9) . . ? N3 C18 C12 127.2(8) . . ? N3 C19 C20 117.9(7) . . ? N3 C19 C24 108.3(6) . . ? C20 C19 C24 111.9(7) . . ? C19 C20 C21 111.6(8) . . ? C22 C21 C20 111.5(8) . . ? C21 C22 C23 110.8(9) . . ? C24 C23 C22 110.5(8) . . ? N4 C24 C23 117.2(7) . . ? N4 C24 C19 107.1(6) . . ? C23 C24 C19 112.3(8) . . ? N4 C25 C26 126.2(8) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 124.5(6) . . ? C31 C26 C25 114.9(6) . . ? O1 C27 C28 118.2(5) . . ? O1 C27 C26 121.4(5) . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C32 122.1(5) . . ? C29 C28 C32 117.8(5) . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 C36 119.7(6) . . ? C29 C30 C36 120.3(6) . . ? C30 C31 C26 120.0 . . ? C33 C32 C35 105.8(11) . . ? C33 C32 C34 107.3(11) . . ? C35 C32 C34 110.9(11) . . ? C33 C32 C28 113.4(9) . . ? C35 C32 C28 107.3(9) . . ? C34 C32 C28 111.9(10) . . ? C37 C36 C30 179.2(12) . . ? C36 C37 C38 177.6(15) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 121.4(10) . . ? C42 C38 C37 118.6(10) . . ? C40 C39 C38 120.0 . . ? C39 C40 N2 120.0 . . ? C40 N2 C41 120.0 . . ? N2 C41 C42 120.0 . . ? C41 C42 C38 120.0 . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn1 120.6(4) . 1_556 ? C47 N5 Zn1 119.3(4) . 1_556 ? N5 C43 C44 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 C48 119.2(7) . . ? C46 C45 C48 120.7(7) . . ? C47 C46 C45 120.0 . . ? C46 C47 N5 120.0 . . ? C49 C48 C45 173.6(12) . . ? C48 C49 C50 176.5(11) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 119.3(6) . . ? C55 C50 C49 120.7(6) . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 C56 117.5(5) . . ? C53 C52 C56 122.5(5) . . ? O3 C53 C54 121.7(5) . . ? O3 C53 C52 118.3(5) . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 C60 125.3(5) . . ? C55 C54 C60 114.6(5) . . ? C54 C55 C50 120.0 . . ? C57 C56 C59 108.3(10) . . ? C57 C56 C58 108.0(9) . . ? C59 C56 C58 107.5(9) . . ? C57 C56 C52 109.3(8) . . ? C59 C56 C52 110.3(8) . . ? C58 C56 C52 113.3(8) . . ? N6 C60 C54 125.2(8) . . ? N6 C61 C62 120.0(8) . . ? N6 C61 C66 107.6(6) . . ? C62 C61 C66 111.9(7) . . ? C61 C62 C63 110.7(9) . . ? C62 C63 C64 112.6(8) . . ? C65 C64 C63 112.0(9) . . ? C64 C65 C66 110.0(9) . . ? N7 C66 C61 107.4(6) . . ? N7 C66 C65 115.2(7) . . ? C61 C66 C65 110.5(7) . . ? N7 C67 C68 126.8(8) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 125.2(5) . . ? C73 C68 C67 114.8(5) . . ? O4 C69 C68 122.0(5) . . ? O4 C69 C70 117.9(5) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C74 116.7(6) . . ? C69 C70 C74 123.1(6) . . ? C70 C71 C72 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 C78 121.5(6) . . ? C73 C72 C78 118.5(6) . . ? C72 C73 C68 120.0 . . ? C77 C74 C75 108.0(10) . . ? C77 C74 C70 114.1(8) . . ? C75 C74 C70 109.5(8) . . ? C77 C74 C76 108.8(10) . . ? C75 C74 C76 106.3(9) . . ? C70 C74 C76 109.8(8) . . ? C79 C78 C72 178.5(13) . . ? C78 C79 C80 177.3(15) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 118.9(10) . . ? C84 C80 C79 121.1(10) . . ? C82 C81 C80 120.0 . . ? N8 C82 C81 120.0 . . ? C83 N8 C82 120.0 . . ? C84 C83 N8 120.0 . . ? C83 C84 C80 120.0 . . ? C87 C86 C91 120.0 . . ? C87 C86 C85 127.4(14) . . ? C91 C86 C85 112.4(14) . . ? C86 C87 C88 120.0 . . ? C87 C88 C89 120.0 . . ? C90 C89 C88 120.0 . . ? C89 C90 C91 120.0 . . ? C90 C91 C86 120.0 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.491 _refine_diff_density_min -0.347 _refine_diff_density_rms 0.066 data_1b.Toluene _database_code_depnum_ccdc_archive 'CCDC 707609' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94.50 H96 N8 O4 Zn2' _chemical_formula_weight 1538.53 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 14.929(7) _cell_length_b 25.901(12) _cell_length_c 22.477(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.000(5) _cell_angle_gamma 90.00 _cell_volume 8691(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 18748 _cell_measurement_theta_min 2.87 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3244 _exptl_absorpt_coefficient_mu 0.605 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.491 _exptl_absorpt_correction_T_max 0.589 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18748 _diffrn_reflns_av_R_equivalents 0.0620 _diffrn_reflns_av_sigmaI/netI 0.1836 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10558 _reflns_number_gt 3933 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0557P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.08(3) _refine_ls_number_reflns 10558 _refine_ls_number_parameters 753 _refine_ls_number_restraints 62 _refine_ls_R_factor_all 0.1881 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.1769 _refine_ls_wR_factor_gt 0.1413 _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_restrained_S_all 1.149 _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 0.85095(13) 0.60898(5) -0.17643(7) 0.0653(6) Uani 1 1 d . . . Zn2 Zn 0.84990(14) 0.96439(5) 0.32378(8) 0.0685(6) Uani 1 1 d . . . O1 O 0.9240(10) 0.9353(5) 0.2655(5) 0.098(4) Uani 1 1 d . . . O2 O 0.9360(8) 1.0170(5) 0.3560(6) 0.083(4) Uani 1 1 d . . . O3 O 0.9353(8) 0.6435(4) -0.2340(5) 0.066(3) Uani 1 1 d . . . O4 O 0.9385(8) 0.5586(4) -0.1493(5) 0.079(4) Uani 1 1 d . . . N2 N 0.7421(9) 0.9294(5) 0.2792(5) 0.064(4) Uani 1 1 d D . . N3 N 0.7484(11) 1.0166(7) 0.3413(7) 0.082(5) Uani 1 1 d D . . N6 N 0.7467(9) 0.6335(5) -0.2311(6) 0.072(4) Uani 1 1 d D . . N7 N 0.7450(11) 0.5602(5) -0.1555(6) 0.071(4) Uani 1 1 d D . . N1 N 0.8585(7) 0.6573(3) -0.1030(4) 0.074(4) Uani 1 1 d G . . C1 C 0.8801(10) 0.6388(3) -0.0467(5) 0.25(2) Uani 1 1 d G . . H1A H 0.8883 0.6036 -0.0408 0.296 Uiso 1 1 calc R . . C2 C 0.8894(11) 0.6729(4) 0.0006(4) 0.146(11) Uani 1 1 d G . . H2A H 0.9038 0.6605 0.0382 0.176 Uiso 1 1 calc R . . C3 C 0.8771(9) 0.7255(4) -0.0083(4) 0.071(5) Uani 1 1 d G . . C4 C 0.8556(10) 0.7441(3) -0.0645(5) 0.097(7) Uani 1 1 d G . . H4A H 0.8474 0.7793 -0.0705 0.117 Uiso 1 1 calc R . . C5 C 0.8463(9) 0.7100(3) -0.1119(3) 0.078(6) Uani 1 1 d G . . H5A H 0.8319 0.7224 -0.1495 0.094 Uiso 1 1 calc R . . C6 C 0.8764(18) 0.7642(9) 0.0402(8) 0.128(10) Uani 1 1 d D . . C7 C 0.8873(15) 0.7936(6) 0.0798(8) 0.094(7) Uani 1 1 d D . . C8 C 0.8965(9) 0.8276(4) 0.1308(4) 0.082(6) Uani 1 1 d G . . C9 C 0.9818(8) 0.8446(5) 0.1462(5) 0.090(6) Uani 1 1 d G . . H9A H 1.0316 0.8320 0.1261 0.108 Uiso 1 1 calc R . . C10 C 0.9925(6) 0.8803(5) 0.1918(5) 0.074(5) Uani 1 1 d GD . . C11 C 0.9180(8) 0.8991(4) 0.2219(4) 0.054(4) Uani 1 1 d G . . C12 C 0.8328(6) 0.8822(4) 0.2065(5) 0.076(6) Uani 1 1 d G . . C13 C 0.8220(7) 0.8464(4) 0.1609(5) 0.085(6) Uani 1 1 d G . . H13A H 0.7650 0.8351 0.1506 0.102 Uiso 1 1 calc R . . C14 C 1.0873(12) 0.8928(7) 0.2105(8) 0.100(7) Uani 1 1 d D . . C15 C 1.1671(15) 0.8614(9) 0.1833(12) 0.149(9) Uani 1 1 d D . . H15A H 1.2226 0.8741 0.1992 0.224 Uiso 1 1 calc R . . H15B H 1.1672 0.8655 0.1408 0.224 Uiso 1 1 calc R . . H15C H 1.1605 0.8256 0.1930 0.224 Uiso 1 1 calc R . . C16 C 1.0986(17) 0.9504(7) 0.2056(10) 0.135(9) Uani 1 1 d D . . H16A H 1.0501 0.9673 0.2257 0.202 Uiso 1 1 calc R . . H16B H 1.0987 0.9602 0.1644 0.202 Uiso 1 1 calc R . . H16C H 1.1544 0.9603 0.2235 0.202 Uiso 1 1 calc R . . C17 C 1.1026(15) 0.8853(7) 0.2760(10) 0.145(10) Uani 1 1 d D . . H17A H 1.0643 0.9083 0.2979 0.217 Uiso 1 1 calc R . . H17B H 1.1640 0.8927 0.2853 0.217 Uiso 1 1 calc R . . H17C H 1.0892 0.8503 0.2866 0.217 Uiso 1 1 calc R . . C18 C 0.7465(14) 0.9003(7) 0.2328(9) 0.093(7) Uani 1 1 d D . . H18A H 0.6933 0.8900 0.2149 0.111 Uiso 1 1 calc R . . C19 C 0.6549(10) 0.9449(5) 0.3085(7) 0.078(5) Uani 1 1 d D . . H19A H 0.6553 0.9314 0.3492 0.094 Uiso 1 1 calc R . . C20 C 0.5659(10) 0.9284(7) 0.2792(7) 0.079(5) Uani 1 1 d D . . H20A H 0.5636 0.9414 0.2388 0.095 Uiso 1 1 calc R . . H20B H 0.5628 0.8910 0.2776 0.095 Uiso 1 1 calc R . . C21 C 0.4871(10) 0.9490(6) 0.3140(8) 0.084(5) Uani 1 1 d D . . H21A H 0.4317 0.9383 0.2952 0.101 Uiso 1 1 calc R . . H21B H 0.4881 0.9352 0.3541 0.101 Uiso 1 1 calc R . . C22 C 0.4916(14) 1.0069(8) 0.3162(11) 0.138(9) Uani 1 1 d D . . H22A H 0.4398 1.0203 0.3371 0.165 Uiso 1 1 calc R . . H22B H 0.4913 1.0208 0.2761 0.165 Uiso 1 1 calc R . . C23 C 0.5764(9) 1.0230(6) 0.3479(7) 0.070(5) Uani 1 1 d . . . H23A H 0.5772 1.0089 0.3878 0.084 Uiso 1 1 calc R . . H23B H 0.5792 1.0604 0.3507 0.084 Uiso 1 1 calc R . . C24 C 0.6571(10) 1.0026(7) 0.3121(7) 0.080(5) Uani 1 1 d . . . H24A H 0.6551 1.0169 0.2718 0.096 Uiso 1 1 calc R . . C25 C 0.7630(14) 1.0607(7) 0.3651(7) 0.076(5) Uani 1 1 d D . . H25A H 0.7114 1.0801 0.3713 0.091 Uiso 1 1 calc R . . C26 C 0.8358(6) 1.0838(4) 0.3821(4) 0.047(4) Uani 1 1 d G . . C27 C 0.9196(8) 1.0612(3) 0.3750(4) 0.062(5) Uani 1 1 d G . . C28 C 0.9963(6) 1.0880(5) 0.3916(5) 0.126(9) Uani 1 1 d GD . . C29 C 0.9892(8) 1.1374(5) 0.4154(5) 0.088(6) Uani 1 1 d GD . . H29A H 1.0406 1.1553 0.4265 0.105 Uiso 1 1 calc R . . C30 C 0.9055(10) 1.1599(3) 0.4226(5) 0.086(7) Uani 1 1 d GD . . C31 C 0.8288(7) 1.1332(4) 0.4059(5) 0.075(6) Uani 1 1 d GD . . H31A H 0.7727 1.1483 0.4108 0.090 Uiso 1 1 calc R . . C32 C 1.0962(9) 1.0682(6) 0.3947(9) 0.090(7) Uani 1 1 d D . . C33 C 1.0930(18) 1.0236(12) 0.4392(14) 0.212(16) Uani 1 1 d D . . H33A H 1.0501 0.9984 0.4262 0.318 Uiso 1 1 calc R . . H33B H 1.0758 1.0365 0.4776 0.318 Uiso 1 1 calc R . . H33C H 1.1511 1.0079 0.4419 0.318 Uiso 1 1 calc R . . C34 C 1.1735(16) 1.1040(10) 0.4153(14) 0.186(14) Uani 1 1 d D . . H34A H 1.1779 1.1330 0.3888 0.279 Uiso 1 1 calc R . . H34B H 1.2289 1.0851 0.4149 0.279 Uiso 1 1 calc R . . H34C H 1.1617 1.1160 0.4549 0.279 Uiso 1 1 calc R . . C35 C 1.1259(15) 1.0419(10) 0.3363(8) 0.121(9) Uani 1 1 d D . . H35A H 1.1371 1.0678 0.3066 0.182 Uiso 1 1 calc R . . H35B H 1.0794 1.0192 0.3227 0.182 Uiso 1 1 calc R . . H35C H 1.1796 1.0225 0.3432 0.182 Uiso 1 1 calc R . . C36 C 0.8774(15) 1.2078(6) 0.4473(8) 0.119(8) Uani 1 1 d D . . C37 C 0.8738(14) 1.2486(7) 0.4697(10) 0.196(17) Uani 1 1 d D . . C38 C 0.8762(9) 1.2986(4) 0.4950(7) 0.156(4) Uani 1 1 d GD . . C39 C 0.8746(10) 1.3000(4) 0.5568(7) 0.156(4) Uani 1 1 d GD . . H39A H 0.8745 1.2693 0.5783 0.188 Uiso 1 1 calc R . . C40 C 0.8731(9) 1.3471(5) 0.5863(6) 0.156(4) Uani 1 1 d GD . . H40A H 0.8720 1.3480 0.6277 0.188 Uiso 1 1 calc R . . N4 N 0.8733(9) 1.3929(4) 0.5541(7) 0.156(4) Uani 1 1 d G . . C41 C 0.8749(10) 1.3915(4) 0.4923(7) 0.156(4) Uani 1 1 d GD . . H41A H 0.8750 1.4222 0.4707 0.188 Uiso 1 1 calc R . . C42 C 0.8764(10) 1.3444(6) 0.4627(6) 0.156(4) Uani 1 1 d G . . H42A H 0.8775 1.3435 0.4214 0.188 Uiso 1 1 calc R . . C48 C 0.8806(12) 0.8146(6) -0.4564(8) 0.076(6) Uani 1 1 d D . . N5 N 0.8558(7) 0.9108(4) -0.6044(3) 0.068(4) Uani 1 1 d G . . C43 C 0.8451(10) 0.8579(4) -0.6122(4) 0.135(9) Uani 1 1 d G . . H43A H 0.8350 0.8445 -0.6500 0.162 Uiso 1 1 calc R . . C44 C 0.8493(11) 0.8250(3) -0.5635(5) 0.132(10) Uani 1 1 d G . . H44A H 0.8421 0.7896 -0.5687 0.159 Uiso 1 1 calc R . . C45 C 0.8643(10) 0.8449(4) -0.5069(4) 0.091(6) Uani 1 1 d G . . C46 C 0.8751(10) 0.8978(5) -0.4991(3) 0.106(8) Uani 1 1 d G . . H46A H 0.8851 0.9112 -0.4613 0.127 Uiso 1 1 calc R . . C47 C 0.8709(9) 0.9307(3) -0.5479(3) 0.101(7) Uani 1 1 d G . . H47A H 0.8781 0.9661 -0.5427 0.121 Uiso 1 1 calc R . . C49 C 0.8845(12) 0.7877(7) -0.4126(8) 0.091(6) Uani 1 1 d D . . C50 C 0.8979(9) 0.7498(4) -0.3647(4) 0.076(5) Uani 1 1 d GD . . C51 C 0.8231(7) 0.7261(5) -0.3399(5) 0.077(6) Uani 1 1 d G . . H51A H 0.7663 0.7336 -0.3545 0.092 Uiso 1 1 calc R . . C52 C 0.8333(7) 0.6913(5) -0.2934(5) 0.065(5) Uani 1 1 d G . . C53 C 0.9183(9) 0.6800(4) -0.2717(4) 0.095(7) Uani 1 1 d G . . C54 C 0.9931(7) 0.7037(5) -0.2965(5) 0.072(5) Uani 1 1 d GD . . C55 C 0.9829(7) 0.7385(5) -0.3430(5) 0.082(5) Uani 1 1 d G . . H55A H 1.0329 0.7543 -0.3596 0.099 Uiso 1 1 calc R . . C56 C 1.0912(11) 0.6895(7) -0.2801(7) 0.121(9) Uani 1 1 d D . . C58 C 1.1102(13) 0.6334(7) -0.3001(11) 0.133(9) Uani 1 1 d D . . H58A H 1.1709 0.6245 -0.2905 0.199 Uiso 1 1 calc R . . H58B H 1.1013 0.6305 -0.3423 0.199 Uiso 1 1 calc R . . H58C H 1.0701 0.6103 -0.2799 0.199 Uiso 1 1 calc R . . C57 C 1.0975(14) 0.6991(8) -0.2112(7) 0.128(9) Uani 1 1 d D . . H57A H 1.0840 0.7346 -0.2028 0.192 Uiso 1 1 calc R . . H57B H 1.1570 0.6913 -0.1978 0.192 Uiso 1 1 calc R . . H57C H 1.0554 0.6772 -0.1911 0.192 Uiso 1 1 calc R . . C59 C 1.1585(14) 0.7207(13) -0.3173(14) 0.23(2) Uani 1 1 d D . . H59A H 1.1567 0.7563 -0.3054 0.343 Uiso 1 1 calc R . . H59B H 1.1432 0.7180 -0.3587 0.343 Uiso 1 1 calc R . . H59C H 1.2177 0.7073 -0.3111 0.343 Uiso 1 1 calc R . . C60 C 0.7538(11) 0.6693(6) -0.2702(6) 0.061(5) Uani 1 1 d D . . H60A H 0.7003 0.6823 -0.2851 0.073 Uiso 1 1 calc R . . C61 C 0.6598(12) 0.6121(7) -0.2190(6) 0.080(4) Uani 1 1 d . . . H61A H 0.6556 0.5834 -0.2472 0.096 Uiso 1 1 calc R . . C62 C 0.5783(12) 0.6408(7) -0.2298(9) 0.096(6) Uani 1 1 d D . . H62A H 0.5790 0.6530 -0.2706 0.116 Uiso 1 1 calc R . . H62B H 0.5784 0.6710 -0.2042 0.116 Uiso 1 1 calc R . . C63 C 0.4887(10) 0.6105(8) -0.2192(8) 0.108(6) Uani 1 1 d D . . H63A H 0.4386 0.6343 -0.2213 0.129 Uiso 1 1 calc R . . H63B H 0.4812 0.5849 -0.2503 0.129 Uiso 1 1 calc R . . C64 C 0.4882(15) 0.5835(8) -0.1583(9) 0.112(7) Uani 1 1 d D . . H64A H 0.4360 0.5613 -0.1553 0.135 Uiso 1 1 calc R . . H64B H 0.4847 0.6091 -0.1270 0.135 Uiso 1 1 calc R . . C65 C 0.5736(13) 0.5510(8) -0.1504(14) 0.152(12) Uani 1 1 d D . . H65A H 0.5741 0.5233 -0.1794 0.183 Uiso 1 1 calc R . . H65B H 0.5739 0.5358 -0.1110 0.183 Uiso 1 1 calc R . . C66 C 0.6592(11) 0.5854(6) -0.1586(6) 0.080(5) Uani 1 1 d D . . H66A H 0.6579 0.6123 -0.1279 0.096 Uiso 1 1 calc R . . C68 C 0.8429(6) 0.4917(5) -0.1206(6) 0.095(7) Uani 1 1 d G . . C69 C 0.8303(7) 0.4427(5) -0.0968(6) 0.092(7) Uani 1 1 d G . . H69A H 0.7729 0.4288 -0.0944 0.111 Uiso 1 1 calc R . . C70 C 0.9033(10) 0.4144(4) -0.0767(5) 0.073(5) Uani 1 1 d GD . . C71 C 0.9890(8) 0.4351(4) -0.0802(4) 0.091(6) Uani 1 1 d G . . H71A H 1.0379 0.4162 -0.0667 0.110 Uiso 1 1 calc R . . C72 C 1.0017(6) 0.4841(4) -0.1040(4) 0.049(4) Uani 1 1 d G . . C73 C 0.9287(7) 0.5124(3) -0.1242(5) 0.094(7) Uani 1 1 d G . . C74 C 1.0930(13) 0.5066(7) -0.1076(6) 0.095(6) Uani 1 1 d D . . C77 C 1.1620(12) 0.4670(9) -0.0839(10) 0.128(8) Uani 1 1 d D . . H77A H 1.1465 0.4575 -0.0439 0.192 Uiso 1 1 calc R . . H77B H 1.2207 0.4822 -0.0843 0.192 Uiso 1 1 calc R . . H77C H 1.1615 0.4369 -0.1088 0.192 Uiso 1 1 calc R . . C75 C 1.1007(14) 0.5520(7) -0.0633(8) 0.107(7) Uani 1 1 d D . . H75A H 1.0850 0.5403 -0.0242 0.160 Uiso 1 1 calc R . . H75B H 1.0609 0.5792 -0.0751 0.160 Uiso 1 1 calc R . . H75C H 1.1612 0.5646 -0.0631 0.160 Uiso 1 1 calc R . . C76 C 1.1220(13) 0.5190(8) -0.1720(7) 0.095(6) Uani 1 1 d D . . H76A H 1.0825 0.5445 -0.1885 0.143 Uiso 1 1 calc R . . H76B H 1.1193 0.4882 -0.1956 0.143 Uiso 1 1 calc R . . H76C H 1.1822 0.5321 -0.1718 0.143 Uiso 1 1 calc R . . C78 C 0.8991(13) 0.3628(6) -0.0524(7) 0.078(5) Uani 1 1 d D . . C79 C 0.8831(10) 0.3221(5) -0.0344(8) 0.090(6) Uani 1 1 d D . . C80 C 0.8711(13) 0.2701(5) -0.0139(10) 0.212(7) Uani 1 1 d GD . . C81 C 0.8968(13) 0.2590(5) 0.0441(9) 0.212(7) Uani 1 1 d G . . H81A H 0.9152 0.2855 0.0693 0.255 Uiso 1 1 calc R . . C82 C 0.8950(12) 0.2084(6) 0.0646(8) 0.212(7) Uani 1 1 d G . . H82A H 0.9122 0.2009 0.1034 0.255 Uiso 1 1 calc R . . N8 N 0.8675(11) 0.1688(5) 0.0269(9) 0.212(7) Uani 1 1 d G . . C83 C 0.8418(12) 0.1800(6) -0.0311(9) 0.212(7) Uani 1 1 d G . . H83A H 0.8235 0.1535 -0.0563 0.255 Uiso 1 1 calc R . . C84 C 0.8437(12) 0.2306(7) -0.0515(8) 0.212(7) Uani 1 1 d G . . H84A H 0.8265 0.2380 -0.0904 0.255 Uiso 1 1 calc R . . C67 C 0.7514(13) 0.5156(6) -0.1338(7) 0.074(5) Uani 1 1 d D . . H67A H 0.6996 0.4969 -0.1257 0.088 Uiso 1 1 calc R . . C86 C 0.5300(11) 0.8087(6) 0.7803(10) 0.188(10) Uiso 1 1 d GD . . C87 C 0.4478(13) 0.7944(6) 0.8042(7) 0.131(6) Uiso 1 1 d G . . H87A H 0.4312 0.8060 0.8418 0.157 Uiso 1 1 calc R . . C88 C 0.3902(9) 0.7630(6) 0.7718(10) 0.167(8) Uiso 1 1 d G . . H88A H 0.3352 0.7534 0.7878 0.200 Uiso 1 1 calc R . . C89 C 0.4149(13) 0.7457(6) 0.7156(10) 0.201(10) Uiso 1 1 d G . . H89A H 0.3764 0.7247 0.6939 0.242 Uiso 1 1 calc R . . C90 C 0.4971(15) 0.7600(8) 0.6917(8) 0.269(16) Uiso 1 1 d G . . H90A H 0.5137 0.7485 0.6541 0.323 Uiso 1 1 calc R . . C91 C 0.5547(11) 0.7915(8) 0.7241(10) 0.191(10) Uiso 1 1 d GD . . H91A H 0.6097 0.8011 0.7081 0.229 Uiso 1 1 calc R . . C85 C 0.609(4) 0.831(3) 0.818(3) 0.68(7) Uiso 1 1 d D . . H85A H 0.5872 0.8425 0.8556 1.016 Uiso 1 1 calc R . . H85B H 0.6358 0.8595 0.7970 1.016 Uiso 1 1 calc R . . H85C H 0.6534 0.8045 0.8238 1.016 Uiso 1 1 calc R . . C92 C 0.5000 0.1485(10) 0.5000 0.259(9) Uiso 1 2 d SD . . C93 C 0.5794(13) 0.1246(9) 0.5064(10) 0.259(9) Uiso 1 1 d D . . H93A H 0.6328 0.1428 0.5101 0.310 Uiso 1 1 calc R . . C94 C 0.5764(13) 0.0700(9) 0.5070(10) 0.259(9) Uiso 1 1 d D . . H94A H 0.6297 0.0519 0.5125 0.310 Uiso 1 1 calc R . . C95 C 0.5000 0.0428(10) 0.5000 0.259(9) Uiso 1 2 d SD . . H95A H 0.5000 0.0069 0.5000 0.310 Uiso 1 2 calc SR . . C96 C 0.5000 0.2052(12) 0.5000 0.259(9) Uiso 1 2 d SD . . H96A H 0.5593 0.2176 0.5083 0.388 Uiso 0.50 1 calc PR . . H96B H 0.4595 0.2176 0.5300 0.388 Uiso 0.50 1 calc PR . . H96C H 0.4811 0.2176 0.4617 0.388 Uiso 0.50 1 calc PR . . 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 0.0790(15) 0.0684(12) 0.0484(10) -0.0009(11) -0.0032(10) -0.0022(13) Zn2 0.0857(16) 0.0676(12) 0.0521(11) -0.0007(12) -0.0021(10) 0.0026(13) O1 0.106(11) 0.114(9) 0.074(8) -0.030(8) -0.010(8) 0.016(8) O2 0.076(9) 0.078(8) 0.096(9) 0.002(7) -0.015(7) -0.007(7) O3 0.066(7) 0.067(6) 0.064(6) 0.024(5) -0.002(6) 0.009(5) O4 0.090(9) 0.073(8) 0.072(7) 0.020(7) 0.003(7) -0.019(7) N2 0.090(11) 0.058(7) 0.044(7) -0.001(5) 0.000(7) 0.003(6) N3 0.079(12) 0.091(11) 0.076(10) 0.008(9) 0.007(9) 0.003(9) N6 0.066(10) 0.097(10) 0.052(7) -0.011(7) 0.003(6) -0.010(7) N7 0.094(12) 0.054(8) 0.063(9) 0.013(7) 0.003(8) 0.002(8) N1 0.066(10) 0.043(7) 0.113(11) -0.015(7) 0.026(8) -0.016(6) C1 0.51(6) 0.123(18) 0.109(19) -0.017(15) -0.11(3) -0.11(2) C2 0.29(3) 0.077(12) 0.067(13) -0.039(11) -0.012(17) 0.027(17) C3 0.074(11) 0.093(12) 0.045(9) 0.009(9) -0.026(8) -0.018(9) C4 0.143(18) 0.037(8) 0.112(15) -0.026(9) 0.030(13) -0.017(9) C5 0.160(18) 0.052(8) 0.022(7) 0.013(6) -0.008(9) -0.011(10) C6 0.19(2) 0.15(2) 0.044(11) -0.018(13) -0.024(13) 0.069(17) C7 0.16(2) 0.071(11) 0.051(10) -0.010(9) 0.020(10) 0.029(11) C8 0.120(18) 0.064(11) 0.061(11) -0.008(9) -0.027(12) 0.003(11) C9 0.077(14) 0.116(13) 0.077(11) -0.039(11) 0.007(9) 0.009(10) C10 0.058(11) 0.117(13) 0.048(8) -0.016(9) 0.010(7) -0.017(9) C11 0.056(10) 0.047(8) 0.059(9) 0.006(7) -0.011(8) -0.011(7) C12 0.123(19) 0.066(11) 0.038(9) -0.002(8) -0.011(11) -0.017(12) C13 0.110(18) 0.063(11) 0.083(13) -0.030(10) -0.016(13) 0.002(11) C14 0.14(2) 0.099(14) 0.063(11) 0.002(10) 0.023(12) 0.010(13) C15 0.13(2) 0.138(17) 0.18(2) -0.080(17) 0.030(18) -0.042(15) C16 0.17(2) 0.135(18) 0.102(14) -0.002(13) -0.024(15) -0.060(15) C17 0.127(19) 0.102(14) 0.20(3) -0.076(15) 0.045(17) -0.026(12) C18 0.084(16) 0.064(11) 0.129(17) -0.006(12) -0.009(13) -0.003(10) C19 0.086(12) 0.084(11) 0.065(10) 0.004(8) 0.004(9) 0.004(8) C20 0.060(12) 0.097(12) 0.080(11) 0.016(10) -0.009(9) -0.019(10) C21 0.056(10) 0.111(13) 0.086(11) 0.011(9) -0.010(9) -0.009(8) C22 0.069(13) 0.18(2) 0.17(2) -0.067(19) 0.013(14) -0.010(13) C23 0.048(11) 0.095(12) 0.066(9) -0.035(9) 0.008(8) 0.003(9) C24 0.063(10) 0.115(13) 0.061(10) -0.028(9) -0.008(8) -0.005(8) C25 0.097(15) 0.076(13) 0.053(10) 0.017(10) 0.030(9) 0.015(11) C26 0.051(10) 0.058(9) 0.032(7) -0.021(6) -0.004(7) -0.010(7) C27 0.102(14) 0.026(7) 0.057(9) 0.000(6) -0.043(9) -0.028(8) C28 0.16(2) 0.130(19) 0.086(14) 0.052(13) 0.059(14) 0.064(17) C29 0.098(16) 0.086(13) 0.080(12) -0.029(10) 0.000(11) 0.002(13) C30 0.13(2) 0.087(14) 0.045(11) -0.020(10) -0.003(12) -0.012(14) C31 0.071(13) 0.086(13) 0.068(11) -0.021(9) -0.017(10) 0.010(10) C32 0.069(13) 0.064(11) 0.139(18) 0.025(11) -0.049(12) -0.002(10) C33 0.10(2) 0.31(4) 0.22(4) 0.06(3) 0.02(2) 0.09(2) C34 0.13(2) 0.16(2) 0.27(3) 0.01(2) -0.09(2) -0.073(19) C35 0.107(16) 0.19(2) 0.063(11) -0.035(13) -0.009(11) 0.048(15) C36 0.14(2) 0.107(16) 0.107(16) -0.033(13) -0.030(14) -0.017(14) C37 0.28(4) 0.16(2) 0.15(2) -0.07(2) -0.09(3) 0.08(2) C38 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) C39 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) C40 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) N4 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) C41 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) C42 0.153(7) 0.117(6) 0.199(10) -0.077(7) -0.019(8) 0.019(6) C48 0.082(13) 0.057(10) 0.091(13) 0.025(9) -0.024(10) 0.014(8) N5 0.087(10) 0.099(9) 0.019(5) -0.008(6) -0.022(6) 0.007(8) C43 0.18(3) 0.113(17) 0.110(17) 0.037(14) 0.000(17) 0.009(17) C44 0.22(3) 0.141(17) 0.039(10) -0.005(11) -0.028(14) 0.038(17) C45 0.085(13) 0.084(12) 0.105(15) 0.041(12) 0.026(10) -0.001(10) C46 0.19(2) 0.099(13) 0.031(9) -0.013(9) -0.025(11) -0.048(14) C47 0.20(2) 0.083(10) 0.018(7) -0.006(7) 0.006(9) -0.080(12) C49 0.070(12) 0.098(13) 0.106(14) -0.013(12) -0.040(11) 0.016(10) C50 0.073(13) 0.098(14) 0.058(10) 0.022(10) 0.007(9) -0.010(11) C51 0.079(15) 0.083(12) 0.069(12) -0.031(10) -0.031(11) 0.009(11) C52 0.053(12) 0.069(11) 0.072(12) 0.013(9) -0.008(10) -0.005(9) C53 0.137(19) 0.114(15) 0.033(8) 0.003(10) 0.015(10) -0.030(14) C54 0.102(14) 0.062(8) 0.052(9) 0.000(7) -0.023(9) -0.016(8) C55 0.106(15) 0.069(9) 0.071(10) 0.018(8) -0.001(10) -0.005(9) C56 0.078(15) 0.15(2) 0.132(19) 0.098(15) -0.013(12) -0.025(12) C58 0.080(13) 0.137(18) 0.18(2) 0.093(16) 0.060(13) 0.032(11) C57 0.138(19) 0.148(16) 0.097(13) -0.031(12) -0.069(14) -0.039(14) C59 0.066(16) 0.32(4) 0.31(4) 0.21(3) -0.02(2) -0.049(19) C60 0.059(12) 0.085(11) 0.038(8) 0.015(8) -0.017(7) 0.001(9) C61 0.094(12) 0.082(10) 0.064(9) -0.010(9) -0.022(9) 0.012(10) C62 0.103(16) 0.111(14) 0.075(11) 0.008(11) 0.018(11) 0.012(13) C63 0.065(10) 0.148(15) 0.110(14) -0.036(13) 0.024(9) -0.032(11) C64 0.117(17) 0.115(14) 0.106(15) 0.001(12) 0.016(12) -0.010(13) C65 0.083(18) 0.094(16) 0.28(3) -0.001(18) 0.00(2) -0.034(14) C66 0.104(13) 0.090(11) 0.044(8) 0.009(8) 0.024(8) 0.000(9) C68 0.104(18) 0.065(12) 0.118(15) -0.044(11) 0.003(13) -0.017(11) C69 0.116(19) 0.071(13) 0.091(14) -0.035(10) -0.002(13) -0.004(13) C70 0.072(14) 0.083(14) 0.064(11) 0.004(10) 0.001(10) 0.006(11) C71 0.078(15) 0.121(15) 0.074(12) -0.007(12) -0.027(11) 0.032(13) C72 0.037(9) 0.056(9) 0.053(8) 0.017(7) -0.021(7) 0.022(7) C73 0.065(13) 0.136(18) 0.080(12) -0.034(13) 0.045(10) -0.027(13) C74 0.117(18) 0.127(16) 0.041(9) 0.014(10) 0.014(10) 0.033(14) C77 0.073(14) 0.170(19) 0.142(17) 0.064(18) -0.023(13) -0.012(15) C75 0.117(17) 0.106(13) 0.097(14) -0.044(12) -0.005(12) 0.004(12) C76 0.101(15) 0.104(12) 0.080(12) 0.015(10) 0.017(10) 0.018(10) C78 0.085(12) 0.076(12) 0.073(11) 0.008(9) -0.009(9) 0.018(9) C79 0.063(11) 0.079(12) 0.129(16) 0.042(11) 0.023(10) 0.028(9) C80 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) C81 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) C82 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) N8 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) C83 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) C84 0.203(12) 0.140(9) 0.294(17) 0.122(11) 0.107(11) 0.039(8) C67 0.075(13) 0.070(11) 0.077(11) 0.011(9) -0.023(9) -0.008(9) _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 1.944(12) . ? Zn1 O3 2.014(12) . ? Zn1 N1 2.075(7) . ? Zn1 N7 2.078(15) . ? Zn1 N6 2.082(13) . ? Zn2 O1 1.873(14) . ? Zn2 O2 2.009(11) . ? Zn2 N3 2.070(17) . ? Zn2 N2 2.102(13) . ? Zn2 N5 2.131(8) 1_556 ? O1 C11 1.358(13) . ? O2 C27 1.247(13) . ? O3 C53 1.296(11) . ? O4 C73 1.332(13) . ? N2 C18 1.287(17) . ? N2 C19 1.51(2) . ? N3 C25 1.280(16) . ? N3 C24 1.56(2) . ? N6 C60 1.281(14) . ? N6 C61 1.44(2) . ? N7 C67 1.257(15) . ? N7 C66 1.44(2) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.48(2) . ? C4 C5 1.3900 . ? C6 C7 1.181(16) . ? C7 C8 1.452(17) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C14 1.511(17) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C18 1.49(2) . ? C14 C17 1.501(19) . ? C14 C16 1.505(15) . ? C14 C15 1.57(2) . ? C19 C24 1.50(2) . ? C19 C20 1.542(16) . ? C20 C21 1.510(18) . ? C21 C22 1.501(17) . ? C22 C23 1.51(2) . ? C23 C24 1.54(2) . ? C25 C26 1.30(2) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C32 1.579(13) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C36 1.422(17) . ? C32 C33 1.53(2) . ? C32 C35 1.544(18) . ? C32 C34 1.552(14) . ? C36 C37 1.173(17) . ? C37 C38 1.414(17) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N4 1.3900 . ? N4 C41 1.3900 . ? C41 C42 1.3900 . ? C48 C49 1.206(16) . ? C48 C45 1.402(16) . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn2 2.131(8) 1_554 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C49 C50 1.472(16) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C60 1.416(18) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C56 1.554(16) . ? C56 C59 1.538(15) . ? C56 C58 1.550(19) . ? C56 C57 1.570(15) . ? C61 C62 1.45(2) . ? C61 C66 1.525(19) . ? C62 C63 1.570(17) . ? C63 C64 1.536(18) . ? C64 C65 1.536(19) . ? C65 C66 1.568(18) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C68 C67 1.530(18) . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C78 1.445(15) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C74 1.484(19) . ? C74 C76 1.543(14) . ? C74 C75 1.545(16) . ? C74 C77 1.548(17) . ? C78 C79 1.155(15) . ? C79 C80 1.433(14) . ? C80 C81 1.3900 . ? C80 C84 1.3900 . ? C81 C82 1.3900 . ? C82 N8 1.3900 . ? N8 C83 1.3900 . ? C83 C84 1.3900 . ? C86 C87 1.3900 . ? C86 C91 1.3900 . ? C86 C85 1.56(2) . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C90 C91 1.3900 . ? C92 C93 1.344(19) 2_656 ? C92 C93 1.344(19) . ? C92 C96 1.47(2) . ? C93 C94 1.416(15) . ? C94 C95 1.349(18) . ? C95 C94 1.349(18) 2_656 ? 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 O3 94.5(5) . . ? O4 Zn1 N1 96.8(5) . . ? O3 Zn1 N1 102.1(4) . . ? O4 Zn1 N7 91.9(5) . . ? O3 Zn1 N7 153.0(5) . . ? N1 Zn1 N7 103.2(5) . . ? O4 Zn1 N6 153.2(5) . . ? O3 Zn1 N6 87.3(5) . . ? N1 Zn1 N6 109.0(5) . . ? N7 Zn1 N6 75.6(6) . . ? O1 Zn2 O2 98.5(6) . . ? O1 Zn2 N3 146.0(6) . . ? O2 Zn2 N3 87.5(6) . . ? O1 Zn2 N2 86.8(6) . . ? O2 Zn2 N2 162.7(5) . . ? N3 Zn2 N2 79.2(6) . . ? O1 Zn2 N5 104.0(5) . 1_556 ? O2 Zn2 N5 98.2(4) . 1_556 ? N3 Zn2 N5 108.2(6) . 1_556 ? N2 Zn2 N5 96.4(4) . 1_556 ? C11 O1 Zn2 138.0(11) . . ? C27 O2 Zn2 128.3(10) . . ? C53 O3 Zn1 128.5(9) . . ? C73 O4 Zn1 131.4(9) . . ? C18 N2 C19 123.5(15) . . ? C18 N2 Zn2 126.8(14) . . ? C19 N2 Zn2 109.6(9) . . ? C25 N3 C24 122.3(17) . . ? C25 N3 Zn2 122.6(14) . . ? C24 N3 Zn2 114.1(11) . . ? C60 N6 C61 118.8(14) . . ? C60 N6 Zn1 124.3(12) . . ? C61 N6 Zn1 116.5(10) . . ? C67 N7 C66 120.2(16) . . ? C67 N7 Zn1 126.0(14) . . ? C66 N7 Zn1 113.0(9) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn1 121.8(5) . . ? C5 N1 Zn1 118.1(5) . . ? N1 C1 C2 120.0 . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 C6 115.7(10) . . ? C2 C3 C6 124.0(11) . . ? C3 C4 C5 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 171(2) . . ? C6 C7 C8 176(2) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 118.4(13) . . ? C13 C8 C7 121.4(12) . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C14 117.1(11) . . ? C11 C10 C14 122.6(11) . . ? O1 C11 C12 117.3(10) . . ? O1 C11 C10 122.7(10) . . ? C12 C11 C10 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 C18 126.2(10) . . ? C13 C12 C18 113.7(10) . . ? C12 C13 C8 120.0 . . ? C17 C14 C16 100.5(17) . . ? C17 C14 C10 112.9(16) . . ? C16 C14 C10 107.2(15) . . ? C17 C14 C15 101.6(18) . . ? C16 C14 C15 113.5(19) . . ? C10 C14 C15 119.5(15) . . ? N2 C18 C12 123.3(17) . . ? C24 C19 N2 105.7(13) . . ? C24 C19 C20 108.6(13) . . ? N2 C19 C20 118.8(13) . . ? C21 C20 C19 110.6(13) . . ? C22 C21 C20 109.6(17) . . ? C21 C22 C23 109.3(16) . . ? C22 C23 C24 108.2(13) . . ? C19 C24 C23 110.8(15) . . ? C19 C24 N3 106.0(13) . . ? C23 C24 N3 112.6(12) . . ? N3 C25 C26 132.6(19) . . ? C25 C26 C27 121.7(12) . . ? C25 C26 C31 118.3(12) . . ? C27 C26 C31 120.0 . . ? O2 C27 C28 112.8(10) . . ? O2 C27 C26 127.2(10) . . ? C28 C27 C26 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 C32 110.7(9) . . ? C27 C28 C32 128.9(9) . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 C36 107.3(12) . . ? C29 C30 C36 132.6(12) . . ? C30 C31 C26 120.0 . . ? C33 C32 C35 103.5(17) . . ? C33 C32 C34 106.2(17) . . ? C35 C32 C34 107.6(19) . . ? C33 C32 C28 104.2(15) . . ? C35 C32 C28 112.1(12) . . ? C34 C32 C28 121.5(15) . . ? C37 C36 C30 165.5(19) . . ? C36 C37 C38 175(2) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 115.0(15) . . ? C42 C38 C37 124.9(15) . . ? C38 C39 C40 120.0 . . ? N4 C40 C39 120.0 . . ? C41 N4 C40 120.0 . . ? N4 C41 C42 120.0 . . ? C41 C42 C38 120.0 . . ? C49 C48 C45 172.8(19) . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn2 122.8(5) . 1_554 ? C47 N5 Zn2 117.2(5) . 1_554 ? N5 C43 C44 120.0 . . ? C45 C44 C43 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 C48 115.5(10) . . ? C44 C45 C48 124.1(10) . . ? C45 C46 C47 120.0 . . ? C46 C47 N5 120.0 . . ? C48 C49 C50 171.3(19) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 118.6(11) . . ? C55 C50 C49 121.4(11) . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 C60 116.6(11) . . ? C53 C52 C60 123.4(11) . . ? O3 C53 C54 115.3(10) . . ? O3 C53 C52 124.1(10) . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 C56 123.9(10) . . ? C55 C54 C56 115.7(10) . . ? C54 C55 C50 120.0 . . ? C59 C56 C58 102(2) . . ? C59 C56 C54 111.3(13) . . ? C58 C56 C54 109.0(14) . . ? C59 C56 C57 114(2) . . ? C58 C56 C57 115.0(16) . . ? C54 C56 C57 104.7(13) . . ? N6 C60 C52 127.8(15) . . ? N6 C61 C62 122.0(15) . . ? N6 C61 C66 110.4(12) . . ? C62 C61 C66 112.1(16) . . ? C61 C62 C63 115.7(15) . . ? C64 C63 C62 111.5(15) . . ? C63 C64 C65 110(2) . . ? C64 C65 C66 110.6(17) . . ? N7 C66 C61 104.1(13) . . ? N7 C66 C65 117.6(14) . . ? C61 C66 C65 111.6(16) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 108.8(10) . . ? C73 C68 C67 130.9(10) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C78 114.8(12) . . ? C69 C70 C78 125.2(12) . . ? C70 C71 C72 120.0 . . ? C73 C72 C71 120.0 . . ? C73 C72 C74 119.7(10) . . ? C71 C72 C74 120.3(10) . . ? O4 C73 C72 121.7(9) . . ? O4 C73 C68 118.2(9) . . ? C72 C73 C68 120.0 . . ? C72 C74 C76 113.0(13) . . ? C72 C74 C75 109.4(14) . . ? C76 C74 C75 115.2(16) . . ? C72 C74 C77 109.3(14) . . ? C76 C74 C77 105.9(15) . . ? C75 C74 C77 103.4(14) . . ? C79 C78 C70 170.4(19) . . ? C78 C79 C80 174.7(18) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 117.5(16) . . ? C84 C80 C79 122.2(16) . . ? C82 C81 C80 120.0 . . ? C81 C82 N8 120.0 . . ? C83 N8 C82 120.0 . . ? N8 C83 C84 120.0 . . ? C83 C84 C80 120.0 . . ? N7 C67 C68 121.0(17) . . ? C87 C86 C91 120.0 . . ? C87 C86 C85 124(2) . . ? C91 C86 C85 114(2) . . ? C86 C87 C88 120.0 . . ? C87 C88 C89 120.0 . . ? C90 C89 C88 120.0 . . ? C89 C90 C91 120.0 . . ? C90 C91 C86 120.0 . . ? C93 C92 C93 125.3(19) 2_656 . ? C93 C92 C96 117.4(9) 2_656 . ? C93 C92 C96 117.4(9) . . ? C92 C93 C94 115.7(18) . . ? C95 C94 C93 123.1(18) . . ? C94 C95 C94 117.2(19) . 2_656 ? _diffrn_measured_fraction_theta_max 0.867 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.867 _refine_diff_density_max 0.331 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.050 data_1a _database_code_depnum_ccdc_archive 'CCDC 707610' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C84 H84 N8 O4 Zn2' _chemical_formula_weight 1400.33 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 15.531(2) _cell_length_b 29.200(4) _cell_length_c 18.945(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.634(2) _cell_angle_gamma 90.00 _cell_volume 8384(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 21732 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.109 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2944 _exptl_absorpt_coefficient_mu 0.621 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.462 _exptl_absorpt_correction_T_max 0.581 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21732 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0692 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10662 _reflns_number_gt 7860 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.1028P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.014(18) _refine_ls_number_reflns 10662 _refine_ls_number_parameters 777 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0864 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1866 _refine_ls_wR_factor_gt 0.1681 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.129 _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 -0.35356(5) -0.35913(2) -0.19214(4) 0.0448(2) Uani 1 1 d . . . Zn2 Zn -0.34625(5) -0.73127(2) -0.69134(4) 0.0438(2) Uani 1 1 d . . . O1 O -0.4345(3) -0.31280(18) -0.1715(3) 0.0606(15) Uani 1 1 d . . . O2 O -0.4329(3) -0.38392(18) -0.2814(3) 0.0585(14) Uani 1 1 d . . . O3 O -0.4186(3) -0.71070(17) -0.7839(3) 0.0515(13) Uani 1 1 d . . . O4 O -0.4308(3) -0.77433(18) -0.6647(3) 0.0564(14) Uani 1 1 d . . . N2 N -0.2478(4) -0.3828(2) -0.2337(3) 0.0506(16) Uani 1 1 d D . . N3 N -0.2489(4) -0.3203(2) -0.1339(3) 0.0434(14) Uani 1 1 d . . . N6 N -0.2387(4) -0.6992(2) -0.7197(3) 0.0448(14) Uani 1 1 d D . . N7 N -0.2455(3) -0.7774(2) -0.6502(3) 0.0455(14) Uani 1 1 d D . . N1 N -0.3622(3) -0.68097(16) -0.6165(3) 0.0510(16) Uani 1 1 d G . . C1 C -0.3498(5) -0.69064(16) -0.5431(3) 0.116(4) Uani 1 1 d G . . H1A H -0.3369 -0.7204 -0.5265 0.140 Uiso 1 1 calc R . . C2 C -0.3567(6) -0.6559(2) -0.4945(2) 0.116(5) Uani 1 1 d G . . H2A H -0.3484 -0.6624 -0.4454 0.139 Uiso 1 1 calc R . . C3 C -0.3760(5) -0.61146(19) -0.5193(3) 0.070(3) Uani 1 1 d G . . C4 C -0.3885(5) -0.60178(15) -0.5927(3) 0.143(6) Uani 1 1 d G . . H4A H -0.4014 -0.5721 -0.6092 0.171 Uiso 1 1 calc R . . C5 C -0.3816(5) -0.63654(19) -0.6412(2) 0.128(5) Uani 1 1 d G . . H5A H -0.3899 -0.6301 -0.6903 0.154 Uiso 1 1 calc R . . C6 C -0.3830(5) -0.5742(3) -0.4723(5) 0.064(2) Uani 1 1 d . . . C7 C -0.3867(6) -0.5410(3) -0.4371(5) 0.065(2) Uani 1 1 d . . . C8 C -0.3973(3) -0.49949(15) -0.3951(3) 0.061(2) Uani 1 1 d G . . C9 C -0.4817(3) -0.48257(17) -0.3982(3) 0.056(2) Uani 1 1 d G . . H9A H -0.5304 -0.4976 -0.4258 0.068 Uiso 1 1 calc R . . C10 C -0.4933(2) -0.44321(17) -0.3601(3) 0.0513(19) Uani 1 1 d G . . C11 C -0.4205(3) -0.42078(14) -0.3188(3) 0.0472(18) Uani 1 1 d G . . C12 C -0.3361(2) -0.43769(16) -0.3157(3) 0.0495(19) Uani 1 1 d G . . C13 C -0.3245(3) -0.47705(17) -0.3538(3) 0.053(2) Uani 1 1 d G . . H13A H -0.2680 -0.4884 -0.3518 0.064 Uiso 1 1 calc R . . C14 C -0.5876(5) -0.4236(3) -0.3688(6) 0.070(3) Uani 1 1 d D . . C15 C -0.6574(6) -0.4534(4) -0.4198(7) 0.115(5) Uani 1 1 d . . . H15A H -0.6575 -0.4837 -0.4000 0.173 Uiso 1 1 calc R . . H15B H -0.6432 -0.4552 -0.4666 0.173 Uiso 1 1 calc R . . H15C H -0.7147 -0.4399 -0.4244 0.173 Uiso 1 1 calc R . . C16 C -0.5941(6) -0.3760(3) -0.4029(6) 0.097(4) Uani 1 1 d D . . H16A H -0.5537 -0.3557 -0.3722 0.146 Uiso 1 1 calc R . . H16B H -0.6531 -0.3646 -0.4083 0.146 Uiso 1 1 calc R . . H16C H -0.5793 -0.3777 -0.4494 0.146 Uiso 1 1 calc R . . C17 C -0.6124(6) -0.4200(5) -0.2943(6) 0.102(4) Uani 1 1 d . . . H17A H -0.6097 -0.4498 -0.2726 0.152 Uiso 1 1 calc R . . H17B H -0.6712 -0.4081 -0.3005 0.152 Uiso 1 1 calc R . . H17C H -0.5718 -0.3999 -0.2636 0.152 Uiso 1 1 calc R . . C18 C -0.2537(5) -0.4176(3) -0.2776(4) 0.053(2) Uani 1 1 d D . . H18A H -0.2015 -0.4304 -0.2850 0.064 Uiso 1 1 calc R . . C19 C -0.1629(4) -0.3608(3) -0.2053(4) 0.0535(17) Uani 1 1 d . . . H19A H -0.1586 -0.3340 -0.2354 0.064 Uiso 1 1 calc R . . C20 C -0.0804(5) -0.3910(3) -0.2035(5) 0.064(2) Uani 1 1 d . . . H20A H -0.0840 -0.4185 -0.1756 0.076 Uiso 1 1 calc R . . H20B H -0.0780 -0.4000 -0.2523 0.076 Uiso 1 1 calc R . . C21 C 0.0008(5) -0.3648(3) -0.1701(4) 0.071(2) Uani 1 1 d . . . H21A H 0.0076 -0.3396 -0.2019 0.086 Uiso 1 1 calc R . . H21B H 0.0516 -0.3847 -0.1661 0.086 Uiso 1 1 calc R . . C22 C -0.0004(5) -0.3460(3) -0.0970(5) 0.070(2) Uani 1 1 d . . . H22A H 0.0528 -0.3282 -0.0795 0.083 Uiso 1 1 calc R . . H22B H -0.0008 -0.3711 -0.0635 0.083 Uiso 1 1 calc R . . C23 C -0.0810(5) -0.3158(3) -0.0992(5) 0.060(2) Uani 1 1 d . . . H23A H -0.0789 -0.2895 -0.1301 0.072 Uiso 1 1 calc R . . H23B H -0.0813 -0.3048 -0.0509 0.072 Uiso 1 1 calc R . . C24 C -0.1647(4) -0.3436(2) -0.1284(4) 0.0489(16) Uani 1 1 d . . . H24A H -0.1639 -0.3704 -0.0972 0.059 Uiso 1 1 calc R . . C25 C -0.2557(5) -0.2794(3) -0.1128(4) 0.0485(19) Uani 1 1 d . . . H25A H -0.2033 -0.2637 -0.0953 0.058 Uiso 1 1 calc R . . C26 C -0.3365(2) -0.25460(16) -0.1131(3) 0.0453(19) Uani 1 1 d G . . C27 C -0.4206(3) -0.27311(13) -0.1345(3) 0.0483(18) Uani 1 1 d G . . C28 C -0.4936(2) -0.24804(17) -0.1257(3) 0.058(2) Uani 1 1 d G . . C29 C -0.4825(3) -0.20444(17) -0.0956(3) 0.068(2) Uani 1 1 d G . . H29A H -0.5314 -0.1877 -0.0898 0.082 Uiso 1 1 calc R . . C30 C -0.3984(3) -0.18592(14) -0.0743(3) 0.061(2) Uani 1 1 d G . . C31 C -0.3254(2) -0.21100(17) -0.0830(3) 0.054(2) Uani 1 1 d G . . H31A H -0.2691 -0.1986 -0.0687 0.064 Uiso 1 1 calc R . . C32 C -0.5871(5) -0.2693(4) -0.1421(6) 0.071(3) Uani 1 1 d . . . C33 C -0.5870(7) -0.3135(5) -0.1002(6) 0.118(5) Uani 1 1 d . . . H33A H -0.6450 -0.3267 -0.1113 0.177 Uiso 1 1 calc R . . H33B H -0.5702 -0.3073 -0.0492 0.177 Uiso 1 1 calc R . . H33C H -0.5457 -0.3346 -0.1134 0.177 Uiso 1 1 calc R . . C34 C -0.6177(5) -0.2797(4) -0.2221(6) 0.094(3) Uani 1 1 d . . . H34A H -0.6190 -0.2519 -0.2494 0.142 Uiso 1 1 calc R . . H34B H -0.6758 -0.2928 -0.2311 0.142 Uiso 1 1 calc R . . H34C H -0.5778 -0.3010 -0.2365 0.142 Uiso 1 1 calc R . . C35 C -0.6548(6) -0.2385(5) -0.1223(7) 0.119(5) Uani 1 1 d . . . H35A H -0.6566 -0.2101 -0.1483 0.178 Uiso 1 1 calc R . . H35B H -0.6397 -0.2325 -0.0713 0.178 Uiso 1 1 calc R . . H35C H -0.7115 -0.2530 -0.1346 0.178 Uiso 1 1 calc R . . C36 C -0.3855(6) -0.1394(3) -0.0457(6) 0.084(3) Uani 1 1 d . . . C37 C -0.3778(6) -0.1015(4) -0.0230(8) 0.105(4) Uani 1 1 d . . . C38 C -0.3722(7) -0.0553(3) -0.0016(7) 0.118(4) Uani 1 1 d G . . C39 C -0.3354(7) -0.0435(4) 0.0697(6) 0.279(17) Uani 1 1 d G . . H39A H -0.3130 -0.0662 0.1032 0.335 Uiso 1 1 calc R . . C40 C -0.3321(6) 0.0021(4) 0.0909(6) 0.172(7) Uani 1 1 d G . . H40A H -0.3075 0.0101 0.1386 0.206 Uiso 1 1 calc R . . N4 N -0.3655(7) 0.0360(3) 0.0407(9) 0.191(8) Uani 1 1 d G . . C41 C -0.4022(9) 0.0242(4) -0.0306(8) 0.348(19) Uiso 1 1 d G . . H41A H -0.4246 0.0468 -0.0641 0.417 Uiso 1 1 calc R . . C42 C -0.4056(8) -0.0215(5) -0.0517(5) 0.258(11) Uiso 1 1 d G . . H42A H -0.4302 -0.0294 -0.0994 0.310 Uiso 1 1 calc R . . C48 C -0.3807(6) -0.5188(4) -0.9720(6) 0.076(3) Uani 1 1 d . . . N5 N -0.3705(4) -0.41048(16) -1.1178(3) 0.0632(19) Uani 1 1 d G . . C43 C -0.3418(5) -0.40333(16) -1.0439(3) 0.090(3) Uani 1 1 d G . . H43A H -0.3195 -0.3749 -1.0267 0.109 Uiso 1 1 calc R . . C44 C -0.3463(5) -0.4386(2) -0.9956(2) 0.132(6) Uani 1 1 d G . . H44A H -0.3270 -0.4339 -0.9461 0.158 Uiso 1 1 calc R . . C45 C -0.3796(4) -0.48112(18) -1.0213(3) 0.059(2) Uani 1 1 d G . . C46 C -0.4083(5) -0.48827(15) -1.0953(3) 0.115(4) Uani 1 1 d G . . H46A H -0.4306 -0.5167 -1.1125 0.138 Uiso 1 1 calc R . . C47 C -0.4038(4) -0.4529(2) -1.1435(2) 0.101(4) Uani 1 1 d G . . H47A H -0.4231 -0.4577 -1.1930 0.121 Uiso 1 1 calc R . . C49 C -0.3835(5) -0.5521(3) -0.9371(5) 0.065(2) Uani 1 1 d . . . C50 C -0.3911(3) -0.59328(15) -0.8978(3) 0.059(2) Uani 1 1 d G . . C51 C -0.3169(3) -0.61337(17) -0.8544(3) 0.064(2) Uani 1 1 d G . . H51A H -0.2616 -0.6003 -0.8513 0.076 Uiso 1 1 calc R . . C52 C -0.3254(3) -0.65295(17) -0.8158(3) 0.0472(18) Uani 1 1 d G . . C53 C -0.4081(3) -0.67245(14) -0.8204(3) 0.0476(18) Uani 1 1 d G . . C54 C -0.4823(2) -0.65237(17) -0.8638(3) 0.0501(19) Uani 1 1 d G . . C55 C -0.4738(3) -0.61279(17) -0.9024(3) 0.060(2) Uani 1 1 d G . . H55A H -0.5235 -0.5994 -0.9314 0.072 Uiso 1 1 calc R . . C56 C -0.5777(5) -0.6722(3) -0.8704(5) 0.059(2) Uani 1 1 d . . . C57 C -0.6486(5) -0.6437(4) -0.9200(6) 0.095(4) Uani 1 1 d . . . H57A H -0.7053 -0.6576 -0.9230 0.143 Uiso 1 1 calc R . . H57B H -0.6362 -0.6423 -0.9674 0.143 Uiso 1 1 calc R . . H57C H -0.6489 -0.6133 -0.9009 0.143 Uiso 1 1 calc R . . C58 C -0.5815(5) -0.7208(3) -0.9004(6) 0.086(3) Uani 1 1 d . . . H58A H -0.6399 -0.7329 -0.9047 0.129 Uiso 1 1 calc R . . H58B H -0.5400 -0.7397 -0.8682 0.129 Uiso 1 1 calc R . . H58C H -0.5670 -0.7203 -0.9471 0.129 Uiso 1 1 calc R . . C59 C -0.5986(6) -0.6719(4) -0.7957(6) 0.086(3) Uani 1 1 d . . . H59A H -0.6565 -0.6843 -0.7986 0.129 Uiso 1 1 calc R . . H59B H -0.5964 -0.6410 -0.7780 0.129 Uiso 1 1 calc R . . H59C H -0.5560 -0.6902 -0.7634 0.129 Uiso 1 1 calc R . . C60 C -0.2444(5) -0.6692(3) -0.7692(4) 0.053(2) Uani 1 1 d D . . H60A H -0.1919 -0.6565 -0.7761 0.063 Uiso 1 1 calc R . . C61 C -0.1561(4) -0.7129(2) -0.6716(4) 0.0482(16) Uani 1 1 d . . . H61A H -0.1578 -0.6998 -0.6243 0.058 Uiso 1 1 calc R . . C62 C -0.0697(5) -0.6969(3) -0.6882(5) 0.059(2) Uani 1 1 d . . . H62A H -0.0630 -0.7100 -0.7337 0.070 Uiso 1 1 calc R . . H62B H -0.0706 -0.6638 -0.6931 0.070 Uiso 1 1 calc R . . C63 C 0.0060(5) -0.7106(3) -0.6300(5) 0.075(2) Uani 1 1 d . . . H63A H 0.0017 -0.6957 -0.5852 0.090 Uiso 1 1 calc R . . H63B H 0.0605 -0.7008 -0.6423 0.090 Uiso 1 1 calc R . . C64 C 0.0079(5) -0.7626(3) -0.6194(5) 0.069(2) Uani 1 1 d . . . H64A H 0.0562 -0.7706 -0.5795 0.083 Uiso 1 1 calc R . . H64B H 0.0180 -0.7774 -0.6627 0.083 Uiso 1 1 calc R . . C65 C -0.0806(5) -0.7802(3) -0.6032(5) 0.063(2) Uani 1 1 d . . . H65A H -0.0800 -0.8134 -0.6012 0.076 Uiso 1 1 calc R . . H65B H -0.0871 -0.7687 -0.5566 0.076 Uiso 1 1 calc R . . C66 C -0.1574(4) -0.7642(2) -0.6615(3) 0.0409(14) Uani 1 1 d . . . H66A H -0.1507 -0.7782 -0.7070 0.049 Uiso 1 1 calc R . . C67 C -0.2569(5) -0.8167(2) -0.6225(4) 0.0460(18) Uani 1 1 d D . . H67A H -0.2070 -0.8347 -0.6069 0.055 Uiso 1 1 calc R . . C68 C -0.3392(2) -0.83512(16) -0.6134(3) 0.0435(18) Uani 1 1 d G . . C69 C -0.4211(3) -0.81388(14) -0.6318(3) 0.0442(17) Uani 1 1 d G . . C70 C -0.4958(2) -0.83629(17) -0.6202(3) 0.0503(19) Uani 1 1 d GD . . C71 C -0.4885(3) -0.87994(17) -0.5902(3) 0.058(2) Uani 1 1 d G . . H71A H -0.5384 -0.8949 -0.5824 0.070 Uiso 1 1 calc R . . C72 C -0.4065(3) -0.90118(13) -0.5718(3) 0.062(2) Uani 1 1 d G . . C73 C -0.3319(2) -0.87877(16) -0.5834(3) 0.051(2) Uani 1 1 d G . . H73A H -0.2770 -0.8930 -0.5711 0.061 Uiso 1 1 calc R . . C74 C -0.5894(5) -0.8131(3) -0.6364(4) 0.056(2) Uani 1 1 d D . . C75 C -0.5840(6) -0.7686(4) -0.5916(6) 0.108(4) Uani 1 1 d D . . H75A H -0.6409 -0.7542 -0.6007 0.162 Uiso 1 1 calc R . . H75B H -0.5420 -0.7482 -0.6053 0.162 Uiso 1 1 calc R . . H75C H -0.5657 -0.7757 -0.5411 0.162 Uiso 1 1 calc R . . C76 C -0.6193(5) -0.8007(4) -0.7156(5) 0.081(3) Uani 1 1 d . . . H76A H -0.6239 -0.8280 -0.7444 0.121 Uiso 1 1 calc R . . H76B H -0.5772 -0.7803 -0.7291 0.121 Uiso 1 1 calc R . . H76C H -0.6759 -0.7859 -0.7234 0.121 Uiso 1 1 calc R . . C77 C -0.6604(6) -0.8427(4) -0.6121(8) 0.131(5) Uani 1 1 d D . . H77A H -0.6676 -0.8710 -0.6386 0.197 Uiso 1 1 calc R . . H77B H -0.7155 -0.8265 -0.6213 0.197 Uiso 1 1 calc R . . H77C H -0.6422 -0.8491 -0.5613 0.197 Uiso 1 1 calc R . . C78 C -0.3974(6) -0.9478(3) -0.5437(6) 0.075(3) Uani 1 1 d . . . C79 C -0.3884(6) -0.9846(4) -0.5183(7) 0.101(4) Uani 1 1 d . . . C80 C -0.3745(6) -1.0309(3) -0.4894(6) 0.140(7) Uani 1 1 d G . . C81 C -0.3789(8) -1.0693(3) -0.5335(6) 0.229(11) Uani 1 1 d G . . H81A H -0.3882 -1.0658 -0.5834 0.275 Uiso 1 1 calc R . . C82 C -0.3695(9) -1.1128(3) -0.5030(8) 0.33(2) Uani 1 1 d G . . H82A H -0.3725 -1.1384 -0.5325 0.400 Uiso 1 1 calc R . . N8 N -0.3556(8) -1.1179(3) -0.4284(9) 0.36(2) Uani 1 1 d G . . C83 C -0.3512(10) -1.0795(5) -0.3843(6) 0.42(3) Uani 1 1 d G . . H83A H -0.3419 -1.0830 -0.3344 0.507 Uiso 1 1 calc R . . C84 C -0.3606(9) -1.0360(4) -0.4148(6) 0.283(15) Uani 1 1 d G . . H84A H -0.3576 -1.0104 -0.3853 0.339 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 0.0573(5) 0.0316(5) 0.0467(5) -0.0003(4) 0.0140(4) -0.0035(4) Zn2 0.0550(5) 0.0294(5) 0.0484(5) 0.0023(4) 0.0143(4) 0.0011(4) O1 0.056(3) 0.044(3) 0.081(4) -0.017(3) 0.014(3) 0.001(2) O2 0.058(3) 0.048(3) 0.066(3) -0.015(3) 0.006(2) 0.004(2) O3 0.056(3) 0.036(3) 0.058(3) 0.018(3) 0.002(2) -0.005(2) O4 0.046(3) 0.048(3) 0.076(4) 0.017(3) 0.015(3) 0.004(2) N2 0.059(4) 0.045(4) 0.048(4) 0.003(3) 0.011(3) -0.007(3) N3 0.054(3) 0.028(3) 0.048(3) 0.001(3) 0.012(3) 0.002(2) N6 0.053(3) 0.036(3) 0.045(3) 0.004(3) 0.009(3) -0.003(2) N7 0.049(3) 0.041(3) 0.046(3) 0.002(3) 0.010(2) 0.004(3) N1 0.070(4) 0.032(4) 0.054(4) -0.005(3) 0.021(3) 0.004(3) C1 0.209(13) 0.066(8) 0.080(9) -0.018(7) 0.044(9) 0.005(8) C2 0.250(15) 0.048(7) 0.047(6) -0.007(5) 0.029(7) 0.031(8) C3 0.084(6) 0.067(7) 0.064(6) -0.016(6) 0.026(5) 0.000(5) C4 0.281(17) 0.082(9) 0.066(7) -0.008(7) 0.038(9) 0.088(10) C5 0.214(13) 0.084(9) 0.069(7) -0.010(7) -0.005(8) 0.070(9) C6 0.070(5) 0.053(6) 0.064(6) -0.018(5) 0.006(4) 0.000(4) C7 0.080(6) 0.051(6) 0.066(6) -0.005(5) 0.019(5) 0.000(4) C8 0.085(6) 0.049(5) 0.048(5) -0.019(4) 0.014(4) -0.004(4) C9 0.063(5) 0.049(5) 0.055(5) -0.011(4) 0.007(4) 0.004(4) C10 0.059(4) 0.037(4) 0.056(5) -0.012(4) 0.011(4) -0.003(3) C11 0.061(4) 0.033(4) 0.050(5) -0.002(4) 0.016(3) 0.001(3) C12 0.061(4) 0.039(5) 0.047(5) -0.002(4) 0.009(4) 0.001(3) C13 0.062(5) 0.043(5) 0.054(5) -0.002(4) 0.009(4) 0.008(4) C14 0.058(5) 0.061(6) 0.090(7) -0.015(5) 0.015(4) -0.003(4) C15 0.064(6) 0.101(9) 0.167(12) -0.044(9) -0.005(7) -0.005(6) C16 0.080(6) 0.083(8) 0.121(9) -0.011(7) 0.005(6) 0.006(5) C17 0.069(6) 0.135(11) 0.108(9) -0.024(8) 0.034(6) -0.011(6) C18 0.066(5) 0.047(5) 0.048(5) 0.006(4) 0.017(4) 0.010(4) C19 0.054(4) 0.059(5) 0.047(4) 0.005(4) 0.011(3) -0.007(4) C20 0.063(5) 0.072(6) 0.057(5) -0.004(4) 0.017(4) 0.003(4) C21 0.055(4) 0.086(6) 0.073(5) 0.004(5) 0.012(4) -0.003(4) C22 0.060(4) 0.071(6) 0.073(6) -0.008(4) 0.004(4) 0.000(4) C23 0.057(5) 0.056(5) 0.059(5) -0.007(4) -0.007(4) 0.004(4) C24 0.060(4) 0.043(4) 0.041(4) 0.011(3) 0.005(3) 0.001(3) C25 0.057(4) 0.036(4) 0.051(4) 0.007(4) 0.008(3) -0.002(3) C26 0.054(5) 0.038(5) 0.045(5) -0.004(4) 0.013(4) -0.007(3) C27 0.063(5) 0.044(5) 0.037(4) 0.004(4) 0.009(3) 0.007(4) C28 0.056(4) 0.058(5) 0.058(5) -0.017(4) 0.010(4) 0.008(3) C29 0.061(5) 0.069(6) 0.074(6) -0.031(5) 0.012(4) 0.008(4) C30 0.072(5) 0.034(4) 0.080(6) -0.008(4) 0.024(4) -0.002(4) C31 0.066(5) 0.039(5) 0.054(5) -0.008(4) 0.010(4) -0.006(4) C32 0.059(5) 0.075(6) 0.080(6) -0.026(5) 0.017(4) -0.004(4) C33 0.090(7) 0.165(13) 0.106(9) -0.029(9) 0.037(7) -0.050(8) C34 0.051(5) 0.136(10) 0.093(8) -0.023(7) 0.007(5) 0.007(5) C35 0.062(5) 0.132(10) 0.169(12) -0.068(9) 0.040(7) -0.013(6) C36 0.079(6) 0.069(7) 0.102(8) -0.047(6) 0.016(5) 0.010(5) C37 0.079(6) 0.062(7) 0.176(13) -0.053(8) 0.030(7) -0.016(5) C38 0.116(9) 0.084(9) 0.145(12) -0.023(9) 0.013(8) -0.005(7) C39 0.146(14) 0.178(18) 0.52(5) -0.23(3) 0.08(2) -0.018(12) C40 0.143(12) 0.127(13) 0.25(2) -0.112(14) 0.044(12) -0.018(10) N4 0.156(11) 0.070(8) 0.36(3) -0.043(11) 0.075(14) -0.002(7) C48 0.083(6) 0.063(7) 0.083(7) 0.033(6) 0.022(5) -0.009(5) N5 0.072(4) 0.050(5) 0.071(5) 0.016(4) 0.025(4) -0.008(3) C43 0.182(10) 0.034(5) 0.062(7) -0.004(5) 0.041(7) -0.028(6) C44 0.262(17) 0.069(8) 0.080(9) 0.003(7) 0.069(10) -0.050(10) C45 0.069(5) 0.039(5) 0.065(6) 0.017(5) 0.006(4) -0.012(4) C46 0.183(12) 0.066(8) 0.089(9) 0.028(7) 0.015(8) -0.017(8) C47 0.190(11) 0.051(6) 0.069(7) 0.015(5) 0.043(7) -0.035(7) C49 0.071(5) 0.055(6) 0.063(6) 0.017(5) 0.003(4) -0.010(4) C50 0.072(5) 0.046(5) 0.061(6) 0.013(5) 0.019(4) -0.010(4) C51 0.067(5) 0.055(6) 0.073(6) 0.016(5) 0.024(5) -0.009(4) C52 0.055(4) 0.040(5) 0.046(5) 0.009(4) 0.010(3) -0.002(3) C53 0.055(4) 0.041(5) 0.043(4) 0.003(4) 0.005(3) 0.000(3) C54 0.063(4) 0.040(4) 0.050(5) -0.002(4) 0.017(4) -0.007(3) C55 0.072(5) 0.046(5) 0.063(5) 0.014(4) 0.015(4) 0.006(4) C56 0.056(4) 0.048(5) 0.070(6) 0.014(4) 0.009(4) 0.001(4) C57 0.059(5) 0.088(8) 0.134(10) 0.064(7) 0.011(6) 0.007(5) C58 0.056(5) 0.071(7) 0.126(9) -0.013(6) 0.010(5) -0.024(4) C59 0.069(6) 0.090(8) 0.105(8) 0.017(6) 0.031(5) -0.009(5) C60 0.052(4) 0.045(5) 0.062(5) -0.001(4) 0.015(4) -0.002(3) C61 0.053(4) 0.043(4) 0.046(4) 0.005(3) 0.006(3) -0.003(3) C62 0.057(4) 0.041(4) 0.078(6) 0.005(4) 0.017(4) -0.009(3) C63 0.054(4) 0.075(6) 0.086(6) -0.010(5) -0.003(4) -0.007(4) C64 0.050(4) 0.079(6) 0.075(6) 0.015(5) 0.006(4) 0.005(4) C65 0.051(4) 0.069(6) 0.070(6) 0.005(5) 0.013(4) 0.005(4) C66 0.044(3) 0.039(4) 0.038(3) 0.003(3) 0.006(3) -0.002(3) C67 0.055(4) 0.036(4) 0.046(4) 0.007(3) 0.007(3) 0.004(3) C68 0.053(4) 0.030(4) 0.046(5) 0.004(4) 0.009(3) -0.005(3) C69 0.051(4) 0.030(4) 0.051(5) 0.012(3) 0.010(3) 0.001(3) C70 0.053(4) 0.046(5) 0.051(4) 0.005(4) 0.011(3) 0.010(3) C71 0.062(5) 0.051(5) 0.060(5) 0.006(4) 0.008(4) -0.007(4) C72 0.073(5) 0.052(5) 0.060(5) 0.025(4) 0.015(4) -0.002(4) C73 0.050(4) 0.042(5) 0.061(5) -0.004(4) 0.013(4) 0.006(3) C74 0.054(4) 0.058(5) 0.059(5) 0.011(4) 0.022(4) 0.004(3) C75 0.076(6) 0.113(9) 0.131(10) -0.053(8) 0.013(6) 0.033(6) C76 0.056(5) 0.108(8) 0.072(6) 0.020(6) 0.000(4) 0.012(5) C77 0.071(6) 0.148(12) 0.189(13) 0.082(10) 0.056(7) -0.001(6) C78 0.064(5) 0.055(6) 0.104(8) 0.011(6) 0.015(5) -0.001(4) C79 0.065(6) 0.067(7) 0.166(11) 0.060(8) 0.013(6) -0.006(5) C80 0.071(6) 0.079(8) 0.269(19) 0.108(11) 0.034(9) -0.010(5) C81 0.28(2) 0.055(8) 0.30(3) 0.091(12) -0.065(18) -0.020(10) C82 0.219(19) 0.055(9) 0.62(5) 0.139(19) -0.13(3) -0.032(10) N8 0.207(18) 0.176(19) 0.69(6) 0.29(3) 0.12(3) 0.045(14) C83 0.51(6) 0.23(4) 0.52(6) 0.25(4) 0.09(5) 0.04(3) C84 0.31(3) 0.25(2) 0.26(2) 0.22(2) 0.00(2) -0.02(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 O1 1.944(5) . ? Zn1 O2 1.998(5) . ? Zn1 N2 2.089(6) . ? Zn1 N3 2.089(6) . ? Zn1 N5 2.113(4) 1_556 ? Zn2 O3 1.959(5) . ? Zn2 O4 1.962(5) . ? Zn2 N7 2.082(6) . ? Zn2 N6 2.086(6) . ? Zn2 N1 2.094(4) . ? O1 C27 1.347(6) . ? O2 C11 1.326(6) . ? O3 C53 1.342(5) . ? O4 C69 1.305(6) . ? N2 C18 1.305(8) . ? N2 C19 1.459(8) . ? N3 C25 1.272(9) . ? N3 C24 1.457(8) . ? N6 C60 1.273(9) . ? N6 C61 1.457(8) . ? N7 C67 1.290(8) . ? N7 C66 1.481(8) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.424(10) . ? C4 C5 1.3900 . ? C6 C7 1.186(11) . ? C7 C8 1.479(10) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C14 1.547(9) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C18 1.448(8) . ? C14 C16 1.527(11) . ? C14 C17 1.545(13) . ? C14 C15 1.552(13) . ? C19 C24 1.546(9) . ? C19 C20 1.548(10) . ? C20 C21 1.492(11) . ? C21 C22 1.494(11) . ? C22 C23 1.524(11) . ? C23 C24 1.530(10) . ? C25 C26 1.446(8) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C32 1.546(9) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C36 1.459(10) . ? C32 C35 1.492(12) . ? C32 C33 1.517(15) . ? C32 C34 1.518(13) . ? C36 C37 1.186(12) . ? C37 C38 1.404(12) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N4 1.3900 . ? N4 C41 1.3900 . ? C41 C42 1.3900 . ? C48 C49 1.182(11) . ? C48 C45 1.447(10) . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn1 2.113(4) 1_554 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C49 C50 1.433(10) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C60 1.449(8) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C56 1.570(8) . ? C56 C59 1.519(12) . ? C56 C58 1.523(12) . ? C56 C57 1.530(11) . ? C61 C66 1.509(9) . ? C61 C62 1.518(9) . ? C62 C63 1.480(11) . ? C63 C64 1.529(11) . ? C64 C65 1.559(10) . ? C65 C66 1.511(10) . ? C67 C68 1.431(7) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C74 1.572(7) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C78 1.458(11) . ? C74 C76 1.513(12) . ? C74 C75 1.545(11) . ? C74 C77 1.549(10) . ? C78 C79 1.172(12) . ? C79 C80 1.457(12) . ? C80 C81 1.3900 . ? C80 C84 1.3900 . ? C81 C82 1.3900 . ? C82 N8 1.3900 . ? N8 C83 1.3900 . ? C83 C84 1.3900 . ? 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 O2 96.7(2) . . ? O1 Zn1 N2 154.5(2) . . ? O2 Zn1 N2 87.2(2) . . ? O1 Zn1 N3 88.8(2) . . ? O2 Zn1 N3 155.3(2) . . ? N2 Zn1 N3 78.1(2) . . ? O1 Zn1 N5 100.3(2) . 1_556 ? O2 Zn1 N5 99.4(2) . 1_556 ? N2 Zn1 N5 103.9(2) . 1_556 ? N3 Zn1 N5 103.3(2) . 1_556 ? O3 Zn2 O4 98.2(2) . . ? O3 Zn2 N7 140.4(2) . . ? O4 Zn2 N7 88.8(2) . . ? O3 Zn2 N6 88.1(2) . . ? O4 Zn2 N6 166.6(2) . . ? N7 Zn2 N6 78.9(2) . . ? O3 Zn2 N1 105.2(2) . . ? O4 Zn2 N1 95.2(2) . . ? N7 Zn2 N1 113.0(2) . . ? N6 Zn2 N1 94.6(2) . . ? C27 O1 Zn1 131.7(4) . . ? C11 O2 Zn1 127.7(4) . . ? C53 O3 Zn2 127.3(4) . . ? C69 O4 Zn2 132.6(4) . . ? C18 N2 C19 120.7(6) . . ? C18 N2 Zn1 123.1(5) . . ? C19 N2 Zn1 115.9(5) . . ? C25 N3 C24 123.5(6) . . ? C25 N3 Zn1 124.5(5) . . ? C24 N3 Zn1 111.5(4) . . ? C60 N6 C61 124.1(6) . . ? C60 N6 Zn2 124.6(5) . . ? C61 N6 Zn2 111.1(4) . . ? C67 N7 C66 120.3(6) . . ? C67 N7 Zn2 124.6(5) . . ? C66 N7 Zn2 114.8(4) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn2 121.6(3) . . ? C5 N1 Zn2 118.3(3) . . ? N1 C1 C2 120.0 . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 C6 117.2(6) . . ? C2 C3 C6 122.8(6) . . ? C5 C4 C3 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 174.8(10) . . ? C6 C7 C8 176.5(9) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 118.9(5) . . ? C13 C8 C7 121.1(5) . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C14 118.5(4) . . ? C11 C10 C14 121.4(4) . . ? O2 C11 C12 120.8(4) . . ? O2 C11 C10 119.2(4) . . ? C12 C11 C10 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 C18 113.1(4) . . ? C11 C12 C18 126.8(4) . . ? C12 C13 C8 120.0 . . ? C16 C14 C17 108.5(9) . . ? C16 C14 C10 110.8(7) . . ? C17 C14 C10 110.3(8) . . ? C16 C14 C15 106.0(8) . . ? C17 C14 C15 109.1(8) . . ? C10 C14 C15 112.0(7) . . ? N2 C18 C12 124.4(6) . . ? N2 C19 C24 106.9(5) . . ? N2 C19 C20 115.8(6) . . ? C24 C19 C20 110.5(6) . . ? C21 C20 C19 109.6(7) . . ? C20 C21 C22 113.6(6) . . ? C21 C22 C23 111.3(7) . . ? C22 C23 C24 109.3(7) . . ? N3 C24 C23 117.1(6) . . ? N3 C24 C19 106.6(5) . . ? C23 C24 C19 109.0(6) . . ? N3 C25 C26 126.9(6) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 124.4(4) . . ? C31 C26 C25 115.2(4) . . ? O1 C27 C26 121.3(4) . . ? O1 C27 C28 118.2(4) . . ? C26 C27 C28 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C32 121.3(5) . . ? C29 C28 C32 118.4(5) . . ? C28 C29 C30 120.0 . . ? C29 C30 C31 120.0 . . ? C29 C30 C36 120.9(5) . . ? C31 C30 C36 119.0(5) . . ? C30 C31 C26 120.0 . . ? C35 C32 C33 107.6(10) . . ? C35 C32 C34 106.7(9) . . ? C33 C32 C34 108.4(9) . . ? C35 C32 C28 113.0(8) . . ? C33 C32 C28 110.1(8) . . ? C34 C32 C28 110.9(8) . . ? C37 C36 C30 178.0(10) . . ? C36 C37 C38 175.4(16) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 120.3(12) . . ? C42 C38 C37 119.7(11) . . ? C38 C39 C40 120.0 . . ? C39 C40 N4 120.0 . . ? C41 N4 C40 120.0 . . ? C42 C41 N4 120.0 . . ? C41 C42 C38 120.0 . . ? C49 C48 C45 174.0(11) . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn1 120.4(3) . 1_554 ? C47 N5 Zn1 119.4(3) . 1_554 ? C44 C43 N5 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 C48 119.3(6) . . ? C44 C45 C48 120.6(6) . . ? C45 C46 C47 120.0 . . ? C46 C47 N5 120.0 . . ? C48 C49 C50 176.8(10) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 120.6(5) . . ? C55 C50 C49 119.4(5) . . ? C50 C51 C52 120.0 . . ? C53 C52 C51 120.0 . . ? C53 C52 C60 124.9(4) . . ? C51 C52 C60 115.0(4) . . ? O3 C53 C54 118.5(4) . . ? O3 C53 C52 121.5(4) . . ? C54 C53 C52 120.0 . . ? C55 C54 C53 120.0 . . ? C55 C54 C56 117.5(4) . . ? C53 C54 C56 122.5(4) . . ? C54 C55 C50 120.0 . . ? C59 C56 C58 110.8(8) . . ? C59 C56 C57 107.3(8) . . ? C58 C56 C57 108.2(8) . . ? C59 C56 C54 108.3(7) . . ? C58 C56 C54 109.4(6) . . ? C57 C56 C54 112.8(6) . . ? N6 C60 C52 125.8(6) . . ? N6 C61 C66 108.5(5) . . ? N6 C61 C62 118.8(6) . . ? C66 C61 C62 111.6(6) . . ? C63 C62 C61 110.9(7) . . ? C62 C63 C64 110.8(7) . . ? C63 C64 C65 111.2(7) . . ? C66 C65 C64 110.1(7) . . ? N7 C66 C61 108.3(5) . . ? N7 C66 C65 114.9(5) . . ? C61 C66 C65 111.7(6) . . ? N7 C67 C68 126.2(6) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 126.5(4) . . ? C73 C68 C67 113.5(4) . . ? O4 C69 C68 121.2(4) . . ? O4 C69 C70 118.6(4) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C74 117.6(4) . . ? C69 C70 C74 122.3(4) . . ? C70 C71 C72 120.0 . . ? C73 C72 C71 120.0 . . ? C73 C72 C78 118.7(5) . . ? C71 C72 C78 121.3(5) . . ? C72 C73 C68 120.0 . . ? C76 C74 C75 108.1(8) . . ? C76 C74 C77 110.1(8) . . ? C75 C74 C77 105.2(8) . . ? C76 C74 C70 111.6(6) . . ? C75 C74 C70 108.5(6) . . ? C77 C74 C70 113.0(7) . . ? C79 C78 C72 177.2(13) . . ? C78 C79 C80 177.0(14) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 122.6(9) . . ? C84 C80 C79 117.3(9) . . ? C82 C81 C80 120.0 . . ? C81 C82 N8 120.0 . . ? C82 N8 C83 120.0 . . ? C84 C83 N8 120.0 . . ? C83 C84 C80 120.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.812 _refine_diff_density_min -0.528 _refine_diff_density_rms 0.092