# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_1_[ZnL] _database_code_depnum_ccdc_archive 'CCDC 798546' #TrackingRef 'CIF-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C84 H92 N8 O4 Zn2' _chemical_formula_weight 1408.40 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.616(3) _cell_length_b 25.145(5) _cell_length_c 12.892(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.88(3) _cell_angle_gamma 90.00 _cell_volume 3869.6(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6620 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 0.673 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.92 _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 21525 _diffrn_reflns_av_R_equivalents 0.0649 _diffrn_reflns_av_sigmaI/netI 0.1240 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11968 _reflns_number_gt 6620 _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^)+(0.0503P)^2^+1.0887P] 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 0.025(18) _chemical_absolute_configuration rm _refine_ls_number_reflns 11968 _refine_ls_number_parameters 787 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1458 _refine_ls_R_factor_gt 0.0744 _refine_ls_wR_factor_ref 0.1501 _refine_ls_wR_factor_gt 0.1250 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.98269(7) 0.11095(3) -0.26090(7) 0.0507(3) Uani 1 1 d . . . Zn2 Zn 1.00581(7) 0.39230(3) 0.25340(7) 0.0527(3) Uani 1 1 d . . . N2 N 1.0730(5) 0.0488(2) -0.3012(6) 0.0496(17) Uani 1 1 d . . . N3 N 0.8698(6) 0.0875(3) -0.4080(6) 0.052(2) Uani 1 1 d . . . N6 N 1.1147(6) 0.4425(2) 0.2095(5) 0.0519(17) Uani 1 1 d . . . N7 N 0.8945(6) 0.4277(3) 0.1171(5) 0.0510(18) Uani 1 1 d . . . O1 O 0.8786(4) 0.3782(2) 0.3049(4) 0.0696(18) Uani 1 1 d . . . O2 O 1.1086(4) 0.3961(3) 0.4033(4) 0.0558(15) Uani 1 1 d . . . O3 O 1.0881(4) 0.1073(2) -0.1126(4) 0.0517(14) Uani 1 1 d . . . O4 O 0.8565(4) 0.1223(2) -0.2079(4) 0.0673(17) Uani 1 1 d . . . N1 N 1.0480(5) 0.31997(18) 0.1974(4) 0.063(2) Uani 1 1 d G . . C1 C 1.1441(5) 0.2923(2) 0.2559(4) 0.074(3) Uani 1 1 d G . . H1A H 1.1870 0.3038 0.3253 0.089 Uiso 1 1 calc R . . C2 C 1.1760(4) 0.2473(2) 0.2107(5) 0.074(3) Uani 1 1 d G . . H2A H 1.2403 0.2288 0.2498 0.089 Uiso 1 1 calc R . . C3 C 1.1118(5) 0.23003(19) 0.1069(5) 0.058(2) Uani 1 1 d G . . C4 C 1.0157(5) 0.2577(2) 0.0484(4) 0.072(3) Uani 1 1 d G . . H4A H 0.9727 0.2462 -0.0210 0.087 Uiso 1 1 calc R . . C5 C 0.9838(4) 0.3027(2) 0.0936(4) 0.072(3) Uani 1 1 d G . . H5A H 0.9195 0.3212 0.0545 0.086 Uiso 1 1 calc R . . C6 C 1.1373(8) 0.1826(4) 0.0540(7) 0.067(3) Uani 1 1 d . . . H6A H 1.0797 0.1701 -0.0062 0.081 Uiso 1 1 calc R . . C7 C 1.2339(7) 0.1544(3) 0.0812(7) 0.059(2) Uani 1 1 d . . . H7A H 1.2869 0.1634 0.1479 0.071 Uiso 1 1 calc R . . C8 C 1.2659(4) 0.1124(2) 0.0207(5) 0.055(2) Uani 1 1 d G . . C9 C 1.1954(3) 0.0927(2) -0.0784(5) 0.056(3) Uani 1 1 d G . . C10 C 1.2351(5) 0.0555(2) -0.1365(4) 0.052(2) Uani 1 1 d G . . C11 C 1.3454(5) 0.0379(2) -0.0955(5) 0.068(2) Uani 1 1 d G . . H11A H 1.3720 0.0130 -0.1344 0.081 Uiso 1 1 calc R . . C12 C 1.4159(4) 0.0576(2) 0.0036(5) 0.071(3) Uani 1 1 d G . . C13 C 1.3761(4) 0.0948(2) 0.0617(4) 0.068(2) Uani 1 1 d G . . H13A H 1.4233 0.1080 0.1280 0.082 Uiso 1 1 calc R . . C14 C 1.5411(8) 0.0405(5) 0.0489(11) 0.106(4) Uani 1 1 d D . . C15 C 1.6142(8) 0.0748(6) 0.1289(13) 0.178(7) Uani 1 1 d . . . H15A H 1.6888 0.0605 0.1514 0.266 Uiso 1 1 calc R . . H15B H 1.5887 0.0774 0.1913 0.266 Uiso 1 1 calc R . . H15C H 1.6142 0.1095 0.0977 0.266 Uiso 1 1 calc R . . C16 C 1.5450(12) -0.0136(7) 0.089(2) 0.338(19) Uani 1 1 d . . . H16A H 1.6216 -0.0251 0.1176 0.508 Uiso 1 1 calc R . . H16B H 1.5046 -0.0366 0.0300 0.508 Uiso 1 1 calc R . . H16C H 1.5115 -0.0150 0.1461 0.508 Uiso 1 1 calc R . . C17 C 1.5903(10) 0.0406(10) -0.0442(13) 0.248(11) Uani 1 1 d D . . H17A H 1.6675 0.0300 -0.0167 0.372 Uiso 1 1 calc R . . H17B H 1.5850 0.0757 -0.0748 0.372 Uiso 1 1 calc R . . H17C H 1.5495 0.0161 -0.1000 0.372 Uiso 1 1 calc R . . C18 C 1.1713(7) 0.0326(3) -0.2425(7) 0.063(2) Uani 1 1 d . . . H18A H 1.2033 0.0047 -0.2693 0.075 Uiso 1 1 calc R . . C19 C 1.0113(7) 0.0214(3) -0.4056(6) 0.052(2) Uani 1 1 d . . . H19A H 0.9682 -0.0076 -0.3877 0.063 Uiso 1 1 calc R . . C20 C 1.0826(7) -0.0027(5) -0.4678(6) 0.073(2) Uani 1 1 d . . . H20A H 1.1272 0.0249 -0.4861 0.087 Uiso 1 1 calc R . . H20B H 1.1334 -0.0286 -0.4217 0.087 Uiso 1 1 calc R . . C21 C 1.0105(9) -0.0294(4) -0.5716(8) 0.084(3) Uani 1 1 d . . . H21A H 1.0580 -0.0425 -0.6121 0.100 Uiso 1 1 calc R . . H21B H 0.9732 -0.0598 -0.5525 0.100 Uiso 1 1 calc R . . C22 C 0.9238(8) 0.0075(5) -0.6437(6) 0.088(3) Uani 1 1 d . . . H22A H 0.8747 -0.0123 -0.7050 0.106 Uiso 1 1 calc R . . H22B H 0.9609 0.0347 -0.6729 0.106 Uiso 1 1 calc R . . C23 C 0.8536(8) 0.0343(4) -0.5811(6) 0.074(3) Uani 1 1 d . . . H23A H 0.8044 0.0604 -0.6281 0.088 Uiso 1 1 calc R . . H23B H 0.8073 0.0077 -0.5620 0.088 Uiso 1 1 calc R . . C24 C 0.9267(7) 0.0613(3) -0.4776(6) 0.057(2) Uani 1 1 d . . . H24A H 0.9699 0.0887 -0.5002 0.068 Uiso 1 1 calc R . . C25 C 0.7640(8) 0.0953(3) -0.4395(8) 0.067(3) Uani 1 1 d . . . H25A H 0.7225 0.0838 -0.5094 0.080 Uiso 1 1 calc R . . C26 C 0.7043(5) 0.1206(2) -0.3751(5) 0.061(2) Uani 1 1 d G . . C27 C 0.7490(4) 0.1311(2) -0.2636(5) 0.071(3) Uani 1 1 d G . . C28 C 0.6821(6) 0.1533(3) -0.2078(4) 0.066(2) Uani 1 1 d G . . C29 C 0.5704(6) 0.1649(3) -0.2636(6) 0.092(3) Uani 1 1 d G . . H29A H 0.5257 0.1797 -0.2263 0.110 Uiso 1 1 calc R . . C30 C 0.5257(4) 0.1543(3) -0.3752(6) 0.088(3) Uani 1 1 d GD . . C31 C 0.5926(5) 0.1322(3) -0.4309(4) 0.078(3) Uani 1 1 d G . . H31A H 0.5626 0.1252 -0.5056 0.093 Uiso 1 1 calc R . . C32 C 0.4004(9) 0.1682(5) -0.4366(11) 0.113(4) Uani 1 1 d D . . C33 C 0.3831(10) 0.2261(6) -0.4296(13) 0.175(7) Uani 1 1 d . . . H33A H 0.3060 0.2346 -0.4672 0.262 Uiso 1 1 calc R . . H33B H 0.4298 0.2450 -0.4631 0.262 Uiso 1 1 calc R . . H33C H 0.4023 0.2364 -0.3541 0.262 Uiso 1 1 calc R . . C34 C 0.3262(9) 0.1371(6) -0.3828(12) 0.157(6) Uani 1 1 d . . . H34A H 0.2488 0.1453 -0.4200 0.236 Uiso 1 1 calc R . . H34B H 0.3454 0.1471 -0.3071 0.236 Uiso 1 1 calc R . . H34C H 0.3382 0.0996 -0.3878 0.236 Uiso 1 1 calc R . . C35 C 0.3603(10) 0.1552(5) -0.5583(11) 0.156(5) Uani 1 1 d . . . H35A H 0.2828 0.1647 -0.5895 0.234 Uiso 1 1 calc R . . H35B H 0.3690 0.1178 -0.5682 0.234 Uiso 1 1 calc R . . H35C H 0.4038 0.1749 -0.5940 0.234 Uiso 1 1 calc R . . C36 C 0.7166(8) 0.1665(4) -0.0906(9) 0.077(3) Uani 1 1 d . . . H36A H 0.6624 0.1832 -0.0675 0.093 Uiso 1 1 calc R . . C37 C 0.8094(11) 0.1584(4) -0.0169(9) 0.093(3) Uani 1 1 d . . . H37A H 0.8666 0.1436 -0.0384 0.112 Uiso 1 1 calc R . . C38 C 0.8352(8) 0.1709(3) 0.1037(5) 0.099(3) Uani 1 1 d G . . C39 C 0.9296(7) 0.1482(3) 0.1786(8) 0.098(4) Uani 1 1 d G . . H39A H 0.9784 0.1280 0.1540 0.118 Uiso 1 1 calc R . . C40 C 0.9509(7) 0.1556(3) 0.2904(7) 0.131(5) Uani 1 1 d G . . H40A H 1.0140 0.1404 0.3405 0.157 Uiso 1 1 calc R . . N4 N 0.8779(10) 0.1858(4) 0.3272(6) 0.143(5) Uani 1 1 d G . . C41 C 0.7836(9) 0.2085(4) 0.2523(9) 0.172(7) Uani 1 1 d G . . H41A H 0.7347 0.2287 0.2769 0.206 Uiso 1 1 calc R . . C42 C 0.7622(7) 0.2011(4) 0.1405(8) 0.124(4) Uani 1 1 d G . . H42A H 0.6991 0.2163 0.0904 0.149 Uiso 1 1 calc R . . C48 C 1.1457(7) 0.3225(3) 0.5672(7) 0.061(2) Uani 1 1 d . . . H48A H 1.0947 0.3352 0.5025 0.073 Uiso 1 1 calc R . . N5 N 1.0362(4) 0.18297(17) 0.6925(4) 0.0558(19) Uani 1 1 d G . . C43 C 0.9807(4) 0.2016(2) 0.5874(4) 0.074(3) Uani 1 1 d G . . H43A H 0.9195 0.1830 0.5418 0.089 Uiso 1 1 calc R . . C44 C 1.0166(5) 0.2479(2) 0.5503(4) 0.069(3) Uani 1 1 d G . . H44A H 0.9795 0.2603 0.4799 0.083 Uiso 1 1 calc R . . C45 C 1.1080(5) 0.27565(18) 0.6184(5) 0.057(2) Uani 1 1 d G . . C46 C 1.1635(4) 0.2571(2) 0.7235(5) 0.074(3) Uani 1 1 d G . . H46A H 1.2247 0.2756 0.7691 0.088 Uiso 1 1 calc R . . C47 C 1.1276(5) 0.2107(2) 0.7606(4) 0.077(3) Uani 1 1 d G . . H47A H 1.1647 0.1983 0.8310 0.092 Uiso 1 1 calc R . . C49 C 1.2415(7) 0.3477(3) 0.6023(7) 0.064(2) Uani 1 1 d . . . H49A H 1.2907 0.3375 0.6702 0.077 Uiso 1 1 calc R . . C50 C 1.2789(5) 0.3908(2) 0.5448(5) 0.059(2) Uani 1 1 d G . . C51 C 1.2152(4) 0.4095(2) 0.4420(5) 0.047(2) Uani 1 1 d G . . C52 C 1.2625(5) 0.4440(2) 0.3850(4) 0.057(2) Uani 1 1 d G . . C53 C 1.3735(5) 0.4597(2) 0.4307(5) 0.068(3) Uani 1 1 d G . . H53A H 1.4052 0.4828 0.3925 0.082 Uiso 1 1 calc R . . C54 C 1.4372(3) 0.4410(2) 0.5334(5) 0.070(3) Uani 1 1 d GD . . C55 C 1.3899(5) 0.4066(2) 0.5905(4) 0.075(3) Uani 1 1 d G . . H55A H 1.4325 0.3941 0.6592 0.090 Uiso 1 1 calc R . . C56 C 1.5600(9) 0.4611(5) 0.5862(13) 0.115(4) Uani 1 1 d D . . C57 C 1.6261(8) 0.4275(5) 0.6821(11) 0.155(6) Uani 1 1 d . . . H57A H 1.7006 0.4414 0.7119 0.233 Uiso 1 1 calc R . . H57B H 1.6295 0.3916 0.6579 0.233 Uiso 1 1 calc R . . H57C H 1.5902 0.4279 0.7374 0.233 Uiso 1 1 calc R . . C58 C 1.5564(11) 0.5187(5) 0.6239(16) 0.218(11) Uani 1 1 d . . . H58A H 1.6314 0.5316 0.6571 0.327 Uiso 1 1 calc R . . H58B H 1.5170 0.5201 0.6763 0.327 Uiso 1 1 calc R . . H58C H 1.5184 0.5405 0.5619 0.327 Uiso 1 1 calc R . . C59 C 1.6144(11) 0.4661(10) 0.5068(15) 0.270(14) Uani 1 1 d . . . H59A H 1.6896 0.4785 0.5412 0.405 Uiso 1 1 calc R . . H59B H 1.5745 0.4912 0.4517 0.405 Uiso 1 1 calc R . . H59C H 1.6160 0.4322 0.4733 0.405 Uiso 1 1 calc R . . C60 C 1.2096(7) 0.4592(3) 0.2710(8) 0.058(2) Uani 1 1 d . . . H60A H 1.2480 0.4829 0.2407 0.070 Uiso 1 1 calc R . . C61 C 1.0693(7) 0.4555(3) 0.0931(7) 0.060(2) Uani 1 1 d . . . H61A H 1.0750 0.4229 0.0534 0.072 Uiso 1 1 calc R . . C62 C 1.1286(6) 0.4994(5) 0.0488(6) 0.075(2) Uani 1 1 d . . . H62A H 1.1256 0.5327 0.0859 0.090 Uiso 1 1 calc R . . H62B H 1.2066 0.4901 0.0637 0.090 Uiso 1 1 calc R . . C63 C 1.0725(7) 0.5063(4) -0.0733(6) 0.085(3) Uani 1 1 d . . . H63A H 1.1094 0.5346 -0.0996 0.103 Uiso 1 1 calc R . . H63B H 1.0803 0.4737 -0.1106 0.103 Uiso 1 1 calc R . . C64 C 0.9511(8) 0.5193(4) -0.0999(7) 0.082(3) Uani 1 1 d . . . H64A H 0.9171 0.5222 -0.1787 0.099 Uiso 1 1 calc R . . H64B H 0.9436 0.5534 -0.0678 0.099 Uiso 1 1 calc R . . C65 C 0.8893(8) 0.4769(3) -0.0567(7) 0.072(3) Uani 1 1 d . . . H65A H 0.8126 0.4882 -0.0693 0.087 Uiso 1 1 calc R . . H65B H 0.8875 0.4439 -0.0961 0.087 Uiso 1 1 calc R . . C66 C 0.9455(6) 0.4678(3) 0.0626(6) 0.052(2) Uani 1 1 d . . . H66A H 0.9409 0.5018 0.0982 0.063 Uiso 1 1 calc R . . C67 C 0.7925(8) 0.4139(3) 0.0775(8) 0.063(3) Uani 1 1 d . . . H67A H 0.7531 0.4262 0.0076 0.076 Uiso 1 1 calc R . . C68 C 0.7317(5) 0.3807(2) 0.1307(5) 0.067(3) Uani 1 1 d G . . C69 C 0.6239(5) 0.3653(3) 0.0690(4) 0.104(4) Uani 1 1 d G . . H69A H 0.5964 0.3732 -0.0054 0.124 Uiso 1 1 calc R . . C70 C 0.5572(4) 0.3381(3) 0.1186(6) 0.125(5) Uani 1 1 d G . . C71 C 0.5983(5) 0.3264(3) 0.2298(7) 0.119(4) Uani 1 1 d G . . H71A H 0.5536 0.3082 0.2630 0.143 Uiso 1 1 calc R . . C72 C 0.7061(6) 0.3418(3) 0.2915(5) 0.081(3) Uani 1 1 d G . . C73 C 0.7728(4) 0.3690(2) 0.2419(5) 0.057(2) Uani 1 1 d G . . C74 C 0.4387(14) 0.3183(8) 0.0487(14) 0.221(11) Uani 1 1 d D . . C75 C 0.4126(16) 0.3342(11) -0.0700(15) 0.359(19) Uani 1 1 d . . . H75A H 0.3384 0.3225 -0.1112 0.539 Uiso 1 1 calc R . . H75B H 0.4658 0.3180 -0.0992 0.539 Uiso 1 1 calc R . . H75C H 0.4169 0.3722 -0.0751 0.539 Uiso 1 1 calc R . . C76 C 0.4272(14) 0.2606(7) 0.0637(16) 0.289(14) Uani 1 1 d D . . H76A H 0.3530 0.2494 0.0216 0.433 Uiso 1 1 calc R . . H76B H 0.4403 0.2532 0.1398 0.433 Uiso 1 1 calc R . . H76C H 0.4810 0.2417 0.0393 0.433 Uiso 1 1 calc R . . C77 C 0.3552(14) 0.3511(9) 0.086(2) 0.35(2) Uani 1 1 d D . . H77A H 0.2801 0.3404 0.0460 0.525 Uiso 1 1 calc R . . H77B H 0.3645 0.3882 0.0738 0.525 Uiso 1 1 calc R . . H77C H 0.3687 0.3453 0.1633 0.525 Uiso 1 1 calc R . . C78 C 0.7556(11) 0.3359(5) 0.4163(12) 0.124(6) Uani 1 1 d D . . H78A H 0.8230 0.3532 0.4507 0.149 Uiso 1 1 calc R . . C79 C 0.7127(11) 0.3095(5) 0.4771(11) 0.141(5) Uani 1 1 d D . . H79A H 0.6463 0.2904 0.4487 0.169 Uiso 1 1 calc R . . C80 C 0.7782(12) 0.3111(5) 0.6009(6) 0.139(6) Uani 1 1 d GD . . C81 C 0.8747(11) 0.3381(4) 0.6608(11) 0.123(5) Uani 1 1 d G . . H81A H 0.9173 0.3558 0.6248 0.147 Uiso 1 1 calc R . . C82 C 0.9076(7) 0.3385(4) 0.7747(11) 0.131(5) Uani 1 1 d G . . H82A H 0.9722 0.3566 0.8148 0.157 Uiso 1 1 calc R . . N8 N 0.8440(12) 0.3120(5) 0.8285(7) 0.140(4) Uani 1 1 d G . . C83 C 0.7475(11) 0.2850(4) 0.7686(14) 0.179(8) Uani 1 1 d G . . H83A H 0.7049 0.2673 0.8046 0.215 Uiso 1 1 calc R . . C84 C 0.7146(8) 0.2846(4) 0.6547(13) 0.190(8) Uani 1 1 d G . . H84A H 0.6500 0.2665 0.6146 0.228 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 0.0617(6) 0.0491(7) 0.0419(7) -0.0011(5) 0.0176(5) 0.0015(6) Zn2 0.0656(6) 0.0457(6) 0.0476(7) -0.0002(5) 0.0194(5) -0.0068(5) N2 0.062(4) 0.041(4) 0.056(5) 0.003(3) 0.033(4) -0.002(3) N3 0.072(5) 0.054(4) 0.033(4) -0.005(3) 0.021(4) 0.002(4) N6 0.065(4) 0.048(4) 0.051(5) 0.005(3) 0.030(4) 0.004(3) N7 0.063(4) 0.048(4) 0.044(4) 0.005(3) 0.020(4) -0.007(4) O1 0.074(4) 0.093(5) 0.046(3) 0.005(3) 0.024(3) -0.021(3) O2 0.061(3) 0.061(4) 0.044(3) 0.009(3) 0.014(3) -0.010(3) O3 0.058(3) 0.058(3) 0.033(3) -0.005(3) 0.007(3) 0.005(3) O4 0.067(3) 0.097(5) 0.044(3) 0.002(3) 0.027(3) 0.010(3) N1 0.087(5) 0.060(5) 0.041(4) -0.004(4) 0.019(4) -0.013(4) C1 0.083(7) 0.084(7) 0.049(6) 0.004(5) 0.013(5) -0.005(5) C2 0.109(7) 0.050(6) 0.053(6) -0.013(5) 0.013(6) 0.013(5) C3 0.076(6) 0.058(6) 0.043(6) 0.000(5) 0.023(5) -0.002(5) C4 0.100(7) 0.053(6) 0.053(6) -0.017(5) 0.011(6) 0.007(5) C5 0.093(7) 0.061(6) 0.042(6) -0.008(5) -0.005(5) 0.021(5) C6 0.074(6) 0.068(6) 0.053(6) 0.011(5) 0.011(5) 0.004(5) C7 0.060(5) 0.059(6) 0.043(5) -0.002(4) -0.005(4) -0.020(5) C8 0.051(5) 0.060(5) 0.051(5) -0.001(5) 0.013(4) 0.005(5) C9 0.049(5) 0.046(6) 0.076(7) 0.006(5) 0.024(5) -0.015(5) C10 0.067(6) 0.054(6) 0.053(6) 0.005(4) 0.041(5) 0.003(4) C11 0.059(5) 0.079(6) 0.071(7) 0.003(5) 0.028(5) 0.002(5) C12 0.051(5) 0.058(6) 0.108(8) 0.005(5) 0.032(6) 0.000(5) C13 0.061(5) 0.057(6) 0.080(6) -0.007(5) 0.014(5) 0.005(4) C14 0.052(6) 0.101(9) 0.154(12) -0.002(8) 0.017(7) 0.006(6) C15 0.055(7) 0.220(16) 0.220(17) -0.061(13) -0.008(9) -0.010(8) C16 0.088(10) 0.143(19) 0.66(5) 0.09(2) -0.045(18) 0.034(10) C17 0.085(10) 0.46(3) 0.228(19) -0.09(2) 0.093(12) 0.031(13) C18 0.085(6) 0.044(5) 0.072(7) 0.007(5) 0.042(6) 0.012(5) C19 0.083(6) 0.037(4) 0.035(4) -0.004(3) 0.015(4) -0.004(4) C20 0.105(6) 0.074(6) 0.052(5) -0.006(6) 0.044(5) 0.010(7) C21 0.119(8) 0.082(7) 0.064(7) -0.026(6) 0.050(6) -0.005(6) C22 0.123(7) 0.105(8) 0.043(5) -0.013(6) 0.036(5) -0.011(8) C23 0.112(7) 0.074(6) 0.035(5) -0.015(4) 0.025(5) -0.004(5) C24 0.086(6) 0.044(5) 0.045(5) 0.002(4) 0.027(5) 0.000(4) C25 0.086(7) 0.059(7) 0.056(7) 0.006(5) 0.025(6) 0.002(5) C26 0.071(6) 0.060(6) 0.054(6) -0.002(5) 0.025(5) 0.006(5) C27 0.068(6) 0.067(6) 0.072(7) 0.010(5) 0.015(6) 0.011(5) C28 0.075(6) 0.072(6) 0.062(6) 0.000(5) 0.036(6) 0.024(5) C29 0.105(8) 0.097(7) 0.075(8) -0.013(6) 0.032(7) 0.025(6) C30 0.068(7) 0.086(7) 0.104(9) 0.011(6) 0.017(7) 0.015(6) C31 0.074(6) 0.083(7) 0.075(7) 0.003(5) 0.024(6) 0.019(5) C32 0.115(10) 0.103(9) 0.118(11) -0.015(8) 0.035(9) 0.024(8) C33 0.124(11) 0.149(13) 0.218(18) -0.013(11) 0.011(11) 0.068(10) C34 0.083(8) 0.196(15) 0.187(14) -0.029(12) 0.036(9) -0.008(9) C35 0.128(10) 0.156(12) 0.150(13) 0.007(10) -0.002(10) 0.061(9) C36 0.077(7) 0.087(8) 0.071(7) 0.008(6) 0.027(6) 0.027(6) C37 0.144(10) 0.073(7) 0.079(8) -0.003(6) 0.059(8) 0.005(7) C38 0.133(10) 0.084(8) 0.091(9) -0.018(7) 0.052(8) -0.022(7) C39 0.153(11) 0.070(6) 0.064(8) 0.005(6) 0.025(8) -0.015(7) C40 0.206(14) 0.100(9) 0.081(10) -0.002(7) 0.037(10) -0.066(10) N4 0.223(14) 0.121(10) 0.090(8) -0.033(7) 0.057(9) -0.008(9) C41 0.26(2) 0.142(13) 0.142(15) -0.056(12) 0.108(16) 0.025(13) C42 0.162(12) 0.133(11) 0.099(10) 0.017(8) 0.074(9) 0.027(9) C48 0.071(6) 0.051(5) 0.060(6) 0.020(5) 0.019(5) 0.003(5) N5 0.069(4) 0.049(4) 0.049(5) -0.001(4) 0.019(4) 0.000(4) C43 0.078(6) 0.064(7) 0.072(7) 0.008(5) 0.011(6) -0.004(5) C44 0.078(6) 0.057(6) 0.065(7) 0.013(6) 0.011(6) 0.004(5) C45 0.084(6) 0.037(5) 0.058(6) 0.005(4) 0.032(5) -0.002(5) C46 0.085(6) 0.069(7) 0.055(6) 0.011(5) 0.005(5) -0.033(5) C47 0.082(6) 0.065(6) 0.067(7) 0.013(5) 0.001(5) -0.034(5) C49 0.075(6) 0.055(6) 0.059(6) 0.009(4) 0.016(5) -0.002(5) C50 0.070(5) 0.035(4) 0.074(6) -0.001(5) 0.024(5) 0.002(5) C51 0.059(5) 0.043(6) 0.037(5) -0.006(4) 0.009(5) -0.005(4) C52 0.056(5) 0.046(5) 0.067(6) 0.006(4) 0.018(5) -0.007(4) C53 0.068(6) 0.054(5) 0.094(8) 0.011(5) 0.043(6) 0.004(5) C54 0.041(5) 0.080(7) 0.080(7) 0.007(5) 0.007(5) 0.011(5) C55 0.063(6) 0.075(7) 0.076(7) 0.007(5) 0.008(5) -0.002(5) C56 0.077(8) 0.117(11) 0.134(12) 0.022(9) 0.009(8) -0.004(7) C57 0.051(6) 0.155(11) 0.205(15) 0.036(10) -0.035(8) -0.004(6) C58 0.107(10) 0.101(13) 0.37(3) -0.069(14) -0.028(13) -0.030(8) C59 0.088(10) 0.50(4) 0.198(19) 0.07(2) 0.015(11) -0.080(15) C60 0.060(5) 0.046(5) 0.087(7) 0.003(5) 0.051(5) -0.012(4) C61 0.083(6) 0.047(5) 0.067(6) 0.007(4) 0.048(5) 0.003(4) C62 0.088(5) 0.080(6) 0.077(6) 0.019(7) 0.054(5) 0.006(7) C63 0.114(7) 0.090(6) 0.063(6) 0.021(6) 0.045(5) 0.021(7) C64 0.111(8) 0.094(9) 0.049(6) 0.033(5) 0.036(6) 0.010(6) C65 0.091(7) 0.076(6) 0.060(6) -0.004(5) 0.039(6) 0.015(5) C66 0.071(6) 0.046(5) 0.044(5) 0.000(4) 0.026(5) 0.006(4) C67 0.076(7) 0.056(6) 0.044(6) 0.001(5) 0.001(6) 0.002(5) C68 0.067(5) 0.076(7) 0.046(5) 0.007(5) 0.003(5) -0.016(5) C69 0.106(8) 0.096(8) 0.072(7) 0.029(6) -0.022(6) -0.048(6) C70 0.093(8) 0.143(10) 0.104(10) 0.038(8) -0.017(7) -0.060(8) C71 0.088(8) 0.143(10) 0.112(10) 0.042(8) 0.014(7) -0.050(7) C72 0.085(7) 0.080(7) 0.076(7) 0.010(6) 0.023(6) -0.026(5) C73 0.065(6) 0.057(5) 0.054(6) -0.002(4) 0.024(5) -0.019(4) C74 0.128(13) 0.29(2) 0.154(16) 0.105(15) -0.079(12) -0.141(15) C75 0.23(2) 0.59(4) 0.153(17) 0.08(2) -0.089(16) -0.32(3) C76 0.232(18) 0.211(17) 0.29(2) 0.079(16) -0.101(16) -0.195(16) C77 0.076(11) 0.24(2) 0.60(6) 0.00(3) -0.07(2) -0.076(14) C78 0.172(12) 0.079(8) 0.199(15) 0.048(9) 0.169(12) 0.028(8) C79 0.140(12) 0.103(9) 0.163(15) -0.010(9) 0.028(11) -0.008(8) C80 0.174(16) 0.146(15) 0.086(11) -0.004(10) 0.025(12) 0.071(12) C81 0.186(15) 0.070(8) 0.134(14) 0.005(8) 0.082(11) 0.027(9) C82 0.177(13) 0.132(12) 0.096(11) -0.023(9) 0.060(11) -0.009(10) N8 0.157(11) 0.140(11) 0.118(10) 0.034(9) 0.037(9) 0.040(9) C83 0.25(2) 0.127(12) 0.128(15) 0.042(11) 0.020(16) 0.013(13) C84 0.24(2) 0.158(15) 0.16(2) 0.009(14) 0.034(19) 0.024(13) _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 1.946(5) . ? Zn1 O3 1.946(5) . ? Zn1 N3 2.055(7) . ? Zn1 N5 2.088(4) 1_554 ? Zn1 N2 2.096(6) . ? Zn2 O2 1.950(5) . ? Zn2 O1 1.958(5) . ? Zn2 N7 2.063(6) . ? Zn2 N6 2.074(6) . ? Zn2 N1 2.088(4) . ? N2 C18 1.292(9) . ? N2 C19 1.488(9) . ? N3 C25 1.278(10) . ? N3 C24 1.474(9) . ? N6 C60 1.275(9) . ? N6 C61 1.460(9) . ? N7 C67 1.269(10) . ? N7 C66 1.489(9) . ? O1 C73 1.339(6) . ? O2 C51 1.317(6) . ? O3 C9 1.333(6) . ? O4 C27 1.331(6) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.461(10) . ? C4 C5 1.3900 . ? C6 C7 1.353(11) . ? C7 C8 1.448(10) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C18 1.461(9) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C14 1.557(11) . ? C14 C15 1.429(15) . ? C14 C16 1.451(19) . ? C14 C17 1.520(14) . ? C19 C20 1.511(10) . ? C19 C24 1.538(9) . ? C20 C21 1.511(11) . ? C21 C22 1.506(12) . ? C22 C23 1.534(11) . ? C23 C24 1.514(10) . ? C25 C26 1.437(11) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C36 1.468(11) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C32 1.560(11) . ? C32 C33 1.481(15) . ? C32 C35 1.519(15) . ? C32 C34 1.546(16) . ? C36 C37 1.263(12) . ? C37 C38 1.515(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 1.308(10) . ? C48 C45 1.501(9) . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn1 2.088(4) 1_556 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C49 C50 1.475(9) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C60 1.454(10) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C56 1.561(11) . ? C56 C59 1.410(19) . ? C56 C57 1.508(16) . ? C56 C58 1.533(18) . ? C61 C66 1.515(10) . ? C61 C62 1.544(11) . ? C62 C63 1.513(10) . ? C63 C64 1.494(10) . ? C64 C65 1.528(11) . ? C65 C66 1.488(10) . ? C67 C68 1.447(11) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C74 1.557(13) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C78 1.533(15) . ? C74 C76 1.476(15) . ? C74 C75 1.51(2) . ? C74 C77 1.537(18) . ? C78 C79 1.275(12) . ? C79 C80 1.542(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 O4 Zn1 O3 92.2(2) . . ? O4 Zn1 N3 88.0(3) . . ? O3 Zn1 N3 160.4(3) . . ? O4 Zn1 N5 110.5(2) . 1_554 ? O3 Zn1 N5 98.2(2) . 1_554 ? N3 Zn1 N5 100.1(2) . 1_554 ? O4 Zn1 N2 140.2(2) . . ? O3 Zn1 N2 87.4(2) . . ? N3 Zn1 N2 80.1(3) . . ? N5 Zn1 N2 108.9(2) 1_554 . ? O2 Zn2 O1 91.6(2) . . ? O2 Zn2 N7 150.9(3) . . ? O1 Zn2 N7 87.7(3) . . ? O2 Zn2 N6 87.3(3) . . ? O1 Zn2 N6 152.9(2) . . ? N7 Zn2 N6 80.4(3) . . ? O2 Zn2 N1 102.9(2) . . ? O1 Zn2 N1 106.8(2) . . ? N7 Zn2 N1 105.1(2) . . ? N6 Zn2 N1 99.8(2) . . ? C18 N2 C19 120.4(7) . . ? C18 N2 Zn1 125.8(6) . . ? C19 N2 Zn1 113.7(5) . . ? C25 N3 C24 122.6(8) . . ? C25 N3 Zn1 126.2(7) . . ? C24 N3 Zn1 111.2(5) . . ? C60 N6 C61 122.9(7) . . ? C60 N6 Zn2 127.1(6) . . ? C61 N6 Zn2 110.0(5) . . ? C67 N7 C66 122.1(7) . . ? C67 N7 Zn2 123.1(6) . . ? C66 N7 Zn2 114.5(5) . . ? C73 O1 Zn2 126.2(4) . . ? C51 O2 Zn2 131.2(5) . . ? C9 O3 Zn1 129.5(4) . . ? C27 O4 Zn1 129.9(4) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn2 121.6(3) . . ? C5 N1 Zn2 118.1(3) . . ? N1 C1 C2 120.0 . . ? C3 C2 C1 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 C6 116.2(5) . . ? C2 C3 C6 123.8(5) . . ? C3 C4 C5 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 128.5(8) . . ? C6 C7 C8 128.8(7) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 123.3(5) . . ? C13 C8 C7 116.5(5) . . ? O3 C9 C10 120.8(4) . . ? O3 C9 C8 119.0(4) . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C18 125.7(5) . . ? C11 C10 C18 114.3(5) . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 C14 118.8(6) . . ? C11 C12 C14 121.1(6) . . ? C12 C13 C8 120.0 . . ? C15 C14 C16 111.6(14) . . ? C15 C14 C17 103.6(12) . . ? C16 C14 C17 107.9(16) . . ? C15 C14 C12 116.4(10) . . ? C16 C14 C12 107.9(10) . . ? C17 C14 C12 109.1(10) . . ? N2 C18 C10 123.9(7) . . ? N2 C19 C20 116.0(6) . . ? N2 C19 C24 107.6(6) . . ? C20 C19 C24 111.0(7) . . ? C21 C20 C19 110.9(7) . . ? C22 C21 C20 112.4(8) . . ? C21 C22 C23 111.9(7) . . ? C24 C23 C22 111.7(8) . . ? N3 C24 C23 117.4(7) . . ? N3 C24 C19 107.7(6) . . ? C23 C24 C19 110.2(6) . . ? N3 C25 C26 124.9(9) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 124.7(6) . . ? C31 C26 C25 115.3(6) . . ? O4 C27 C28 118.1(5) . . ? O4 C27 C26 121.9(5) . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C36 126.5(6) . . ? C29 C28 C36 113.5(6) . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 C32 120.8(7) . . ? C29 C30 C32 119.2(7) . . ? C30 C31 C26 120.0 . . ? C33 C32 C35 105.5(12) . . ? C33 C32 C34 110.3(12) . . ? C35 C32 C34 107.9(11) . . ? C33 C32 C30 109.5(9) . . ? C35 C32 C30 114.8(9) . . ? C34 C32 C30 108.7(10) . . ? C37 C36 C28 129.2(9) . . ? C36 C37 C38 125.3(10) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 118.6(8) . . ? C42 C38 C37 121.2(8) . . ? 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 . . ? C49 C48 C45 128.1(8) . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn1 117.7(3) . 1_556 ? C47 N5 Zn1 122.2(3) . 1_556 ? C44 C43 N5 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 C48 124.2(5) . . ? C44 C45 C48 115.7(5) . . ? C45 C46 C47 120.0 . . ? C46 C47 N5 120.0 . . ? C48 C49 C50 126.3(8) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 123.2(5) . . ? C55 C50 C49 116.0(5) . . ? O2 C51 C52 121.2(5) . . ? O2 C51 C50 118.7(5) . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 C60 124.3(5) . . ? C53 C52 C60 115.0(5) . . ? C54 C53 C52 120.0 . . ? C55 C54 C53 120.0 . . ? C55 C54 C56 120.4(7) . . ? C53 C54 C56 119.5(7) . . ? C54 C55 C50 120.0 . . ? C59 C56 C57 112.1(13) . . ? C59 C56 C58 102.6(15) . . ? C57 C56 C58 109.7(13) . . ? C59 C56 C54 111.0(12) . . ? C57 C56 C54 112.5(10) . . ? C58 C56 C54 108.5(11) . . ? N6 C60 C52 125.0(7) . . ? N6 C61 C66 109.9(6) . . ? N6 C61 C62 117.7(7) . . ? C66 C61 C62 109.9(6) . . ? C63 C62 C61 110.3(8) . . ? C64 C63 C62 111.2(7) . . ? C63 C64 C65 111.7(7) . . ? C66 C65 C64 110.8(7) . . ? C65 C66 N7 117.2(7) . . ? C65 C66 C61 113.9(7) . . ? N7 C66 C61 107.8(6) . . ? N7 C67 C68 126.2(8) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 117.4(5) . . ? C73 C68 C67 122.3(5) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 C74 119.8(8) . . ? C69 C70 C74 120.2(8) . . ? C72 C71 C70 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 C78 124.4(6) . . ? C73 C72 C78 115.3(6) . . ? O1 C73 C72 116.1(5) . . ? O1 C73 C68 123.7(5) . . ? C72 C73 C68 120.0 . . ? C76 C74 C75 113.2(19) . . ? C76 C74 C77 112.4(18) . . ? C75 C74 C77 103.4(19) . . ? C76 C74 C70 110.8(12) . . ? C75 C74 C70 110.8(13) . . ? C77 C74 C70 105.8(14) . . ? C79 C78 C72 125.8(13) . . ? C78 C79 C80 115.5(14) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 132.0(13) . . ? C84 C80 C79 107.5(13) . . ? C82 C81 C80 120.0 . . ? C81 C82 N8 120.0 . . ? C82 N8 C83 120.0 . . ? N8 C83 C84 120.0 . . ? C83 C84 C80 120.0 . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 0.303 _refine_diff_density_min -0.331 _refine_diff_density_rms 0.055 data_2_[ZnL].MeOH _database_code_depnum_ccdc_archive 'CCDC 798547' #TrackingRef 'CIF-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H100 N8 O6 Zn2' _chemical_formula_weight 1472.48 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.428(4) _cell_length_b 13.517(3) _cell_length_c 17.588(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.24(3) _cell_angle_gamma 90.00 _cell_volume 4077.5(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7056 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1560 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.92 _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 31370 _diffrn_reflns_av_R_equivalents 0.0650 _diffrn_reflns_av_sigmaI/netI 0.0845 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12720 _reflns_number_gt 7056 _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^)+(0.1186P)^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 SHELXL _refine_ls_extinction_coef 0.0036(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _chemical_absolute_configuration rm _refine_ls_number_reflns 12720 _refine_ls_number_parameters 796 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1286 _refine_ls_R_factor_gt 0.0720 _refine_ls_wR_factor_ref 0.2292 _refine_ls_wR_factor_gt 0.1859 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.004 _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 0.691015(18) 0.68164(2) 0.129031(18) 0.06026(11) Uani 1 1 d . . . Zn2 Zn 0.803062(17) 0.39459(2) 0.368134(17) 0.05605(10) Uani 1 1 d . . . O1 O 0.68088(11) 0.62822(15) 0.02390(11) 0.0679(7) Uani 1 1 d . . . O2 O 0.62078(11) 0.58560(15) 0.16864(12) 0.0725(7) Uani 1 1 d . . . O3 O 0.81677(11) 0.45914(14) 0.47019(11) 0.0685(7) Uani 1 1 d . . . O4 O 0.87740(11) 0.48233(15) 0.33011(11) 0.0669(7) Uani 1 1 d . . . N1 N 0.39305(8) 0.29519(11) -0.11417(9) 0.0769(9) Uani 1 1 d G . . C1 C 0.43753(10) 0.30602(14) -0.04080(9) 0.0899(12) Uani 1 1 d G . . H1A H 0.4262 0.2683 0.0001 0.108 Uiso 1 1 calc R . . C2 C 0.49890(11) 0.37317(18) -0.02851(12) 0.0927(13) Uani 1 1 d G . . H2A H 0.5287 0.3804 0.0206 0.111 Uiso 1 1 calc R . . C3 C 0.51578(12) 0.42948(17) -0.08958(16) 0.0653(10) Uani 1 1 d G . . C4 C 0.47129(13) 0.41865(15) -0.16295(14) 0.0872(12) Uani 1 1 d G . . H4A H 0.4826 0.4563 -0.2038 0.105 Uiso 1 1 calc R . . C5 C 0.40992(11) 0.35151(13) -0.17524(9) 0.0989(14) Uani 1 1 d G . . H5A H 0.3802 0.3443 -0.2243 0.119 Uiso 1 1 calc R . . C6 C 0.57983(17) 0.5035(2) -0.07000(19) 0.0777(11) Uani 1 1 d . . . H6A H 0.6001 0.5140 -0.0181 0.093 Uiso 1 1 calc R . . C7 C 0.60929(17) 0.5548(2) -0.12104(18) 0.0689(10) Uani 1 1 d . . . H7A H 0.5887 0.5403 -0.1723 0.083 Uiso 1 1 calc R . . C8 C 0.66951(7) 0.63122(10) -0.10997(8) 0.0588(9) Uani 1 1 d G . . C9 C 0.70297(10) 0.66629(13) -0.03733(8) 0.0597(9) Uani 1 1 d G . . C10 C 0.76116(11) 0.73775(15) -0.03021(12) 0.0650(10) Uani 1 1 d G . . C11 C 0.78591(11) 0.77412(15) -0.09573(16) 0.0810(12) Uani 1 1 d G . . H11A H 0.8248 0.8219 -0.0910 0.097 Uiso 1 1 calc R . . C12 C 0.75245(12) 0.73905(15) -0.16836(13) 0.0818(12) Uani 1 1 d G . . C13 C 0.69425(10) 0.66760(13) -0.17548(9) 0.0629(9) Uani 1 1 d G . . H13A H 0.6719 0.6441 -0.2241 0.075 Uiso 1 1 calc R . . C14 C 0.77615(19) 0.7789(2) -0.24426(17) 0.0855(12) Uani 1 1 d D . . C15 C 0.7583(4) 0.7204(4) -0.3127(2) 0.317(3) Uani 1 1 d D . . H15A H 0.7766 0.7535 -0.3544 0.476 Uiso 1 1 calc R . . H15B H 0.7029 0.7111 -0.3258 0.476 Uiso 1 1 calc R . . H15C H 0.7835 0.6572 -0.3039 0.476 Uiso 1 1 calc R . . C16 C 0.8647(2) 0.7766(7) -0.2355(3) 0.332(4) Uani 1 1 d D . . H16A H 0.8799 0.8027 -0.2813 0.498 Uiso 1 1 calc R . . H16B H 0.8827 0.7097 -0.2277 0.498 Uiso 1 1 calc R . . H16C H 0.8872 0.8161 -0.1918 0.498 Uiso 1 1 calc R . . C17 C 0.7618(4) 0.8841(5) -0.2598(4) 0.243 Uani 1 1 d D . . H17A H 0.7818 0.9025 -0.3053 0.365 Uiso 1 1 calc R . . H17B H 0.7875 0.9222 -0.2166 0.365 Uiso 1 1 calc R . . H17C H 0.7068 0.8967 -0.2677 0.365 Uiso 1 1 calc R . . C18 C 0.80220(17) 0.7796(2) 0.03976(17) 0.0709(10) Uani 1 1 d . . . H18A H 0.8441 0.8212 0.0370 0.085 Uiso 1 1 calc R . . C19 C 0.83286(18) 0.8046(2) 0.17845(17) 0.0710(11) Uani 1 1 d . . . H19A H 0.8028 0.8584 0.1964 0.085 Uiso 1 1 calc R . . C20 C 0.91117(19) 0.8458(3) 0.17141(19) 0.0940(13) Uani 1 1 d . . . H20A H 0.9044 0.9030 0.1375 0.113 Uiso 1 1 calc R . . H20B H 0.9405 0.7964 0.1486 0.113 Uiso 1 1 calc R . . C21 C 0.9567(2) 0.8761(3) 0.25062(17) 0.0977(13) Uani 1 1 d . . . H21A H 1.0082 0.8986 0.2449 0.117 Uiso 1 1 calc R . . H21B H 0.9302 0.9309 0.2705 0.117 Uiso 1 1 calc R . . C22 C 0.9646(2) 0.7939(3) 0.3066(2) 0.1099(15) Uani 1 1 d . . . H22A H 0.9904 0.8172 0.3569 0.132 Uiso 1 1 calc R . . H22B H 0.9962 0.7418 0.2901 0.132 Uiso 1 1 calc R . . C23 C 0.88446(19) 0.7530(3) 0.31281(19) 0.0954(14) Uani 1 1 d . . . H23A H 0.8908 0.6965 0.3474 0.115 Uiso 1 1 calc R . . H23B H 0.8554 0.8032 0.3352 0.115 Uiso 1 1 calc R . . C24 C 0.83957(17) 0.7227(2) 0.23813(17) 0.0671(10) Uani 1 1 d . . . H24A H 0.8688 0.6689 0.2191 0.080 Uiso 1 1 calc R . . C25 C 0.73862(19) 0.6508(2) 0.30111(19) 0.0728(11) Uani 1 1 d . . . H25A H 0.7748 0.6518 0.3469 0.087 Uiso 1 1 calc R . . C26 C 0.66086(8) 0.61223(10) 0.30251(8) 0.0702(11) Uani 1 1 d G . . C27 C 0.60338(9) 0.59057(15) 0.23922(8) 0.0583(9) Uani 1 1 d G . . C28 C 0.52826(9) 0.56781(17) 0.24995(12) 0.0661(10) Uani 1 1 d G . . C29 C 0.51062(9) 0.56672(18) 0.32397(14) 0.0733(11) Uani 1 1 d G . . H29A H 0.4604 0.5515 0.3311 0.088 Uiso 1 1 calc R . . C30 C 0.56810(11) 0.58839(19) 0.38726(11) 0.0837(12) Uani 1 1 d GD . . C31 C 0.64321(10) 0.61114(15) 0.37653(8) 0.0762(11) Uani 1 1 d G . . H31A H 0.6817 0.6256 0.4189 0.091 Uiso 1 1 calc R . . C32 C 0.5475(2) 0.5883(3) 0.46983(19) 0.1042(15) Uani 1 1 d D . . C33 C 0.4866(3) 0.6636(5) 0.4802(3) 0.250(3) Uani 1 1 d . . . H33A H 0.4759 0.6594 0.5318 0.375 Uiso 1 1 calc R . . H33B H 0.4397 0.6508 0.4438 0.375 Uiso 1 1 calc R . . H33C H 0.5053 0.7287 0.4715 0.375 Uiso 1 1 calc R . . C34 C 0.5073(4) 0.4883(5) 0.4860(4) 0.237(4) Uani 1 1 d D . . H34A H 0.5416 0.4342 0.4809 0.356 Uiso 1 1 calc R . . H34B H 0.4597 0.4806 0.4496 0.356 Uiso 1 1 calc R . . H34C H 0.4960 0.4892 0.5375 0.356 Uiso 1 1 calc R . . C35 C 0.6136(3) 0.5892(5) 0.5324(2) 0.151(2) Uani 1 1 d . . . H35A H 0.6493 0.5376 0.5245 0.226 Uiso 1 1 calc R . . H35B H 0.5960 0.5784 0.5805 0.226 Uiso 1 1 calc R . . H35C H 0.6394 0.6520 0.5338 0.226 Uiso 1 1 calc R . . C36 C 0.4627(2) 0.5553(2) 0.1879(2) 0.0833(13) Uani 1 1 d . . . H36A H 0.4168 0.5368 0.2041 0.100 Uiso 1 1 calc R . . C37 C 0.45575(19) 0.5655(3) 0.11171(17) 0.0829(13) Uani 1 1 d . . . H37A H 0.5005 0.5764 0.0909 0.099 Uiso 1 1 calc R . . C38 C 0.37899(9) 0.56007(14) 0.05813(9) 0.0869(13) Uani 1 1 d G . . C39 C 0.30749(10) 0.53068(17) 0.07511(9) 0.1004(15) Uani 1 1 d G . . H39A H 0.3032 0.5145 0.1256 0.120 Uiso 1 1 calc R . . C40 C 0.24245(10) 0.5255(2) 0.01667(10) 0.1187(17) Uani 1 1 d G . . H40A H 0.1946 0.5058 0.0280 0.142 Uiso 1 1 calc R . . N4 N 0.24891(10) 0.5497(2) -0.05874(9) 0.1121(14) Uani 1 1 d G . . C41 C 0.32041(10) 0.57908(19) -0.07572(9) 0.1156(16) Uani 1 1 d G . . H41A H 0.3247 0.5953 -0.1262 0.139 Uiso 1 1 calc R . . C42 C 0.38545(10) 0.58427(16) -0.01728(9) 0.1211(18) Uani 1 1 d G . . H42A H 0.4333 0.6039 -0.0286 0.145 Uiso 1 1 calc R . . C48 C 0.93056(18) 0.5720(2) 0.56784(17) 0.0739(11) Uani 1 1 d . . . H48A H 0.9090 0.5611 0.5163 0.089 Uiso 1 1 calc R . . N5 N 1.12010(8) 0.77727(11) 0.60816(8) 0.0653(8) Uani 1 1 d G . . C43 C 1.09977(11) 0.72468(14) 0.66953(9) 0.0840(12) Uani 1 1 d G . . H43A H 1.1277 0.7338 0.7192 0.101 Uiso 1 1 calc R . . C44 C 1.03777(13) 0.65851(16) 0.65660(13) 0.0850(12) Uani 1 1 d G . . H44A H 1.0242 0.6233 0.6977 0.102 Uiso 1 1 calc R . . C45 C 0.99609(12) 0.64494(17) 0.58229(16) 0.0793(12) Uani 1 1 d G . . C46 C 1.01642(12) 0.69753(18) 0.52091(12) 0.0980(13) Uani 1 1 d G . . H46A H 0.9885 0.6885 0.4712 0.118 Uiso 1 1 calc R . . C47 C 1.07842(10) 0.76370(14) 0.53384(8) 0.1035(15) Uani 1 1 d G . . H47A H 1.0920 0.7989 0.4928 0.124 Uiso 1 1 calc R . . C49 C 0.89947(17) 0.5213(2) 0.61855(17) 0.0635(10) Uani 1 1 d . . . H49A H 0.9215 0.5329 0.6699 0.076 Uiso 1 1 calc R . . C50 C 0.83558(8) 0.44945(10) 0.60677(8) 0.0632(10) Uani 1 1 d G . . C51 C 0.79394(9) 0.42140(13) 0.53515(8) 0.0541(8) Uani 1 1 d G . . C52 C 0.73343(10) 0.35347(15) 0.53070(11) 0.0615(9) Uani 1 1 d G . . C53 C 0.71455(11) 0.31360(15) 0.59786(13) 0.0655(10) Uani 1 1 d G . . H53A H 0.6741 0.2681 0.5949 0.079 Uiso 1 1 calc R . . C54 C 0.75618(12) 0.34165(15) 0.66947(11) 0.0715(11) Uani 1 1 d GD . . C55 C 0.81670(10) 0.40958(13) 0.67393(8) 0.0686(10) Uani 1 1 d G . . H55A H 0.8446 0.4283 0.7218 0.082 Uiso 1 1 calc R . . C56 C 0.7296(3) 0.2962(3) 0.74305(19) 0.1451(19) Uani 1 1 d DU . . C57 C 0.6914(3) 0.1997(4) 0.7273(2) 0.289(2) Uani 1 1 d D . . H57A H 0.6798 0.1727 0.7744 0.433 Uiso 1 1 calc R . . H57B H 0.7255 0.1556 0.7064 0.433 Uiso 1 1 calc R . . H57C H 0.6439 0.2078 0.6907 0.433 Uiso 1 1 calc R . . C58 C 0.7292(4) 0.3764(5) 0.8049(3) 0.213 Uani 1 1 d D . . H58A H 0.7168 0.3469 0.8508 0.320 Uiso 1 1 calc R . . H58B H 0.6909 0.4256 0.7859 0.320 Uiso 1 1 calc R . . H58C H 0.7797 0.4067 0.8165 0.320 Uiso 1 1 calc R . . C59 C 0.8090(3) 0.2540(5) 0.7945(3) 0.204(3) Uani 1 1 d DU . . H59A H 0.7974 0.2249 0.8409 0.306 Uiso 1 1 calc R . . H59B H 0.8454 0.3073 0.8076 0.306 Uiso 1 1 calc R . . H59C H 0.8312 0.2049 0.7655 0.306 Uiso 1 1 calc R . . C60 C 0.68276(16) 0.3291(2) 0.45651(17) 0.0669(10) Uani 1 1 d . . . H60A H 0.6368 0.2958 0.4598 0.080 Uiso 1 1 calc R . . C61 C 0.63340(17) 0.3376(2) 0.31985(18) 0.0765(11) Uani 1 1 d . . . H61A H 0.6106 0.4033 0.3082 0.092 Uiso 1 1 calc R . . C62 C 0.56687(18) 0.2684(3) 0.32673(19) 0.0960(13) Uani 1 1 d D . . H62A H 0.5409 0.2901 0.3682 0.115 Uiso 1 1 calc R . . H62B H 0.5867 0.2020 0.3386 0.115 Uiso 1 1 calc R . . C63 C 0.5081(2) 0.2681(3) 0.2487(2) 0.1100(16) Uani 1 1 d D . . H63A H 0.4666 0.2212 0.2519 0.132 Uiso 1 1 calc R . . H63B H 0.4849 0.3332 0.2397 0.132 Uiso 1 1 calc R . . C64 C 0.5483(2) 0.2401(3) 0.1806(2) 0.0974(14) Uani 1 1 d . . . H64A H 0.5685 0.1731 0.1876 0.117 Uiso 1 1 calc R . . H64B H 0.5106 0.2421 0.1329 0.117 Uiso 1 1 calc R . . C65 C 0.61547(18) 0.3119(3) 0.17529(17) 0.0769(11) Uani 1 1 d . . . H65A H 0.5953 0.3785 0.1657 0.092 Uiso 1 1 calc R . . H65B H 0.6412 0.2930 0.1329 0.092 Uiso 1 1 calc R . . C66 C 0.67399(16) 0.3088(2) 0.25182(16) 0.0635(10) Uani 1 1 d . . . H66A H 0.6925 0.2405 0.2601 0.076 Uiso 1 1 calc R . . C67 C 0.76371(16) 0.4092(2) 0.19755(17) 0.0655(10) Uani 1 1 d . . . H67A H 0.7277 0.4030 0.1520 0.079 Uiso 1 1 calc R . . C68 C 0.83769(8) 0.45896(10) 0.19096(8) 0.0572(9) Uani 1 1 d G . . C69 C 0.89335(9) 0.48018(14) 0.25583(9) 0.0678(11) Uani 1 1 d G . . C70 C 0.96695(9) 0.51295(17) 0.24730(13) 0.0719(11) Uani 1 1 d G . . C71 C 0.98487(9) 0.52450(18) 0.17390(15) 0.0816(12) Uani 1 1 d G . . H71A H 1.0341 0.5464 0.1682 0.098 Uiso 1 1 calc R . . C72 C 0.92920(11) 0.50328(18) 0.10903(12) 0.0675(10) Uani 1 1 d G . . C73 C 0.85561(10) 0.47051(15) 0.11755(8) 0.0678(11) Uani 1 1 d G . . H73A H 0.8184 0.4563 0.0741 0.081 Uiso 1 1 calc R . . C74 C 0.9508(2) 0.5145(3) 0.0275(2) 0.0917(14) Uani 1 1 d D . . C75 C 1.0168(2) 0.4497(4) 0.0214(2) 0.1435(19) Uani 1 1 d . . . H75A H 1.0580 0.4611 0.0646 0.215 Uiso 1 1 calc R . . H75B H 1.0352 0.4637 -0.0257 0.215 Uiso 1 1 calc R . . H75C H 1.0004 0.3819 0.0214 0.215 Uiso 1 1 calc R . . C76 C 0.9767(3) 0.6190(3) 0.0170(3) 0.138(2) Uani 1 1 d D . . H76A H 1.0215 0.6337 0.0556 0.208 Uiso 1 1 calc R . . H76B H 0.9352 0.6638 0.0222 0.208 Uiso 1 1 calc R . . H76C H 0.9900 0.6261 -0.0334 0.208 Uiso 1 1 calc R . . C77 C 0.8838(3) 0.4945(5) -0.0403(2) 0.142(2) Uani 1 1 d . . . H77A H 0.8652 0.4281 -0.0367 0.214 Uiso 1 1 calc R . . H77B H 0.9023 0.5025 -0.0882 0.214 Uiso 1 1 calc R . . H77C H 0.8421 0.5402 -0.0383 0.214 Uiso 1 1 calc R . . C78 C 1.03507(18) 0.5225(3) 0.31184(18) 0.0793(12) Uani 1 1 d . . . H78A H 1.0785 0.5526 0.2980 0.095 Uiso 1 1 calc R . . C79 C 1.0438(2) 0.4968(4) 0.3818(2) 0.1170(18) Uani 1 1 d . . . H79A H 1.0003 0.4695 0.3976 0.140 Uiso 1 1 calc R . . C80 C 1.11641(12) 0.5047(2) 0.44307(14) 0.146(2) Uani 1 1 d G . . C81 C 1.17315(15) 0.5725(3) 0.4313(2) 0.1147(18) Uani 1 1 d G . . H81A H 1.1632 0.6169 0.3904 0.138 Uiso 1 1 calc R . . C82 C 1.24484(15) 0.5739(4) 0.4808(2) 0.209(4) Uani 1 1 d G . . H82A H 1.2828 0.6192 0.4729 0.250 Uiso 1 1 calc R . . N8 N 1.25978(12) 0.5075(5) 0.54201(16) 0.274(3) Uani 1 1 d G . . C83 C 1.20304(16) 0.4397(4) 0.5538(2) 0.417(5) Uani 1 1 d G . . H83A H 1.2130 0.3953 0.5947 0.501 Uiso 1 1 calc R . . C84 C 1.13135(15) 0.4384(3) 0.5043(2) 0.427(3) Uani 1 1 d G . . H84A H 1.0934 0.3930 0.5121 0.513 Uiso 1 1 calc R . . N2 N 0.78432(14) 0.7628(2) 0.10658(14) 0.0710(9) Uani 1 1 d . . . N3 N 0.75945(13) 0.68388(18) 0.23877(14) 0.0646(8) Uani 1 1 d . . . N6 N 0.69425(13) 0.34812(18) 0.38881(13) 0.0616(8) Uani 1 1 d . . . N7 N 0.74314(12) 0.37362(18) 0.25775(13) 0.0608(8) Uani 1 1 d . . . C85 C 0.3997(5) 0.3816(5) 0.6286(4) 0.292(4) Uiso 1 1 d D . . H85A H 0.4391 0.3980 0.5988 0.438 Uiso 1 1 calc R . . H85B H 0.3554 0.3537 0.5952 0.438 Uiso 1 1 calc R . . H85C H 0.4202 0.3343 0.6677 0.438 Uiso 1 1 calc R . . O5 O 0.3753(3) 0.4739(4) 0.6662(3) 0.297(3) Uiso 1 1 d D . . H5 H 0.3310 0.4894 0.6455 0.446 Uiso 1 1 calc RD . . O6 O 0.10580(17) 0.6136(2) 0.84739(18) 0.1490(12) Uiso 1 1 d D . . H6 H 0.1476 0.5898 0.8680 0.223 Uiso 1 1 calc RD . . C86 C 0.0988(4) 0.7125(4) 0.8761(3) 0.205(3) Uiso 1 1 d D . . H86A H 0.1111 0.7121 0.9315 0.307 Uiso 1 1 calc R . . H86B H 0.0463 0.7357 0.8599 0.307 Uiso 1 1 calc R . . H86C H 0.1342 0.7556 0.8561 0.307 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 0.05133(18) 0.06120(19) 0.0680(2) 0.00102(17) 0.01005(16) 0.00142(16) Zn2 0.04705(16) 0.05807(18) 0.06335(18) 0.00105(16) 0.01070(15) 0.00099(16) O1 0.0603(11) 0.0710(12) 0.0745(12) -0.0025(11) 0.0181(10) -0.0143(10) O2 0.0583(12) 0.0621(11) 0.0964(14) -0.0041(11) 0.0120(11) 0.0010(10) O3 0.0624(12) 0.0647(12) 0.0758(12) 0.0009(10) 0.0052(11) -0.0096(10) O4 0.0579(11) 0.0825(13) 0.0618(11) -0.0057(10) 0.0145(10) -0.0018(11) N1 0.0599(15) 0.0695(15) 0.0978(18) -0.0205(14) 0.0047(14) -0.0083(13) C1 0.101(2) 0.100(2) 0.0637(18) 0.0163(17) 0.0004(18) -0.0455(19) C2 0.090(2) 0.110(3) 0.075(2) -0.005(2) 0.0050(18) -0.0451(19) C3 0.0494(16) 0.0698(17) 0.0742(17) 0.0156(15) 0.0038(14) -0.0166(13) C4 0.095(2) 0.076(2) 0.088(2) -0.0030(19) 0.0067(19) -0.0237(18) C5 0.079(2) 0.106(2) 0.109(3) -0.008(2) 0.008(2) -0.0386(19) C6 0.0574(18) 0.081(2) 0.091(2) 0.0102(18) 0.0014(17) -0.0184(16) C7 0.0576(17) 0.0635(17) 0.084(2) -0.0210(16) 0.0085(16) -0.0073(15) C8 0.0423(14) 0.0575(15) 0.0765(17) -0.0132(14) 0.0103(14) -0.0018(12) C9 0.0498(15) 0.0577(16) 0.0738(17) -0.0128(14) 0.0172(14) 0.0090(13) C10 0.0455(15) 0.0654(17) 0.0829(19) -0.0244(15) 0.0083(15) -0.0097(13) C11 0.072(2) 0.090(2) 0.081(2) -0.0211(19) 0.0140(18) -0.0131(18) C12 0.0605(17) 0.082(2) 0.113(2) 0.0144(18) 0.0448(17) -0.0149(16) C13 0.0494(15) 0.0735(18) 0.0623(16) -0.0081(15) 0.0001(14) -0.0071(15) C14 0.091(2) 0.098(2) 0.0731(19) -0.0266(18) 0.0295(18) -0.013(2) C15 0.602(8) 0.288(5) 0.116(3) -0.128(3) 0.210(4) -0.292(5) C16 0.169(3) 0.715(12) 0.124(4) 0.014(6) 0.060(3) -0.261(4) C17 0.243 0.243 0.243 0.000 0.043 0.000 C18 0.0572(17) 0.0776(19) 0.0775(19) 0.0074(17) 0.0107(16) -0.0155(15) C19 0.0746(19) 0.0671(18) 0.0737(18) -0.0024(16) 0.0195(16) -0.0066(16) C20 0.090(2) 0.094(2) 0.093(2) 0.000(2) 0.005(2) -0.0477(18) C21 0.103(2) 0.120(3) 0.0677(19) -0.0025(19) 0.0085(18) -0.052(2) C22 0.098(2) 0.113(3) 0.104(3) 0.022(2) -0.023(2) -0.045(2) C23 0.074(2) 0.126(3) 0.076(2) 0.015(2) -0.0125(18) -0.021(2) C24 0.0669(18) 0.0621(17) 0.0719(18) 0.0068(15) 0.0118(16) -0.0060(15) C25 0.082(2) 0.0574(17) 0.0780(19) -0.0006(16) 0.0107(18) 0.0032(16) C26 0.0616(18) 0.080(2) 0.0713(18) -0.0094(17) 0.0183(16) 0.0004(17) C27 0.0600(16) 0.0652(17) 0.0511(14) -0.0039(13) 0.0136(14) 0.0093(14) C28 0.0565(17) 0.0668(17) 0.0768(19) -0.0041(16) 0.0168(15) 0.0148(14) C29 0.0592(18) 0.080(2) 0.0799(19) -0.0124(17) 0.0114(17) 0.0059(16) C30 0.0670(19) 0.095(2) 0.096(2) -0.0119(19) 0.0342(18) 0.0119(18) C31 0.0634(19) 0.085(2) 0.080(2) -0.0083(18) 0.0115(17) 0.0155(17) C32 0.082(2) 0.155(3) 0.084(2) -0.018(2) 0.0366(19) 0.016(2) C33 0.306(5) 0.304(5) 0.158(4) -0.018(4) 0.088(4) 0.211(4) C34 0.299(7) 0.264(9) 0.173(5) -0.013(5) 0.108(5) -0.065(7) C35 0.132(3) 0.262(6) 0.062(2) -0.018(3) 0.031(2) 0.043(4) C36 0.078(2) 0.068(2) 0.107(2) 0.0041(18) 0.027(2) -0.0043(17) C37 0.064(2) 0.117(3) 0.0672(19) 0.0091(19) 0.0119(17) -0.002(2) C38 0.082(2) 0.111(3) 0.0634(18) -0.0086(19) 0.0012(18) 0.012(2) C39 0.076(2) 0.116(3) 0.102(3) 0.003(2) -0.005(2) -0.009(2) C40 0.082(2) 0.190(4) 0.074(2) 0.033(3) -0.0149(19) -0.026(3) N4 0.105(2) 0.120(3) 0.105(2) 0.002(2) 0.000(2) -0.014(2) C41 0.118(3) 0.146(3) 0.070(2) 0.029(2) -0.016(2) -0.019(3) C42 0.071(2) 0.187(4) 0.100(3) 0.013(3) -0.001(2) -0.035(3) C48 0.080(2) 0.082(2) 0.0565(17) -0.0128(16) 0.0039(16) -0.0317(17) N5 0.0661(15) 0.0715(15) 0.0625(13) 0.0147(12) 0.0225(12) -0.0005(13) C43 0.105(2) 0.083(2) 0.0529(16) 0.0253(15) -0.0165(17) -0.0248(19) C44 0.077(2) 0.121(3) 0.0500(16) 0.0171(17) -0.0067(15) -0.0401(19) C45 0.081(2) 0.072(2) 0.078(2) -0.0110(17) -0.0057(18) -0.0180(17) C46 0.0837(19) 0.130(3) 0.070(2) 0.004(2) -0.0143(17) -0.0668(18) C47 0.100(3) 0.131(3) 0.070(2) 0.004(2) -0.009(2) -0.041(2) C49 0.0596(18) 0.0630(17) 0.0648(17) 0.0121(15) 0.0025(15) -0.0016(15) C50 0.0597(17) 0.0649(17) 0.0636(17) 0.0076(15) 0.0071(15) -0.0076(15) C51 0.0451(14) 0.0646(16) 0.0523(14) 0.0108(13) 0.0080(12) -0.0104(13) C52 0.0571(17) 0.0732(18) 0.0557(16) 0.0020(15) 0.0143(14) -0.0043(15) C53 0.0626(17) 0.0799(19) 0.0591(16) -0.0090(15) 0.0252(14) -0.0253(15) C54 0.081(2) 0.084(2) 0.0493(15) -0.0139(16) 0.0111(16) -0.0018(18) C55 0.0603(17) 0.076(2) 0.0671(17) -0.0060(17) 0.0058(15) -0.0057(16) C56 0.225(4) 0.133(3) 0.073(2) 0.027(2) 0.014(3) -0.083(3) C57 0.455(6) 0.320(4) 0.082(3) 0.045(3) 0.024(3) -0.304(3) C58 0.213 0.213 0.213 0.000 0.038 0.000 C59 0.219(5) 0.284(6) 0.123(3) 0.104(3) 0.070(3) 0.006(5) C60 0.0413(15) 0.0736(19) 0.0813(19) -0.0007(17) -0.0016(15) -0.0139(14) C61 0.0545(17) 0.0743(19) 0.092(2) 0.0111(18) -0.0109(17) -0.0075(16) C62 0.0635(19) 0.146(3) 0.077(2) -0.013(2) 0.0068(17) -0.046(2) C63 0.073(2) 0.133(3) 0.119(3) -0.014(3) 0.002(2) -0.038(2) C64 0.089(2) 0.119(3) 0.084(2) -0.008(2) 0.015(2) -0.044(2) C65 0.082(2) 0.091(2) 0.0576(17) -0.0120(17) 0.0112(16) -0.0284(18) C66 0.0480(15) 0.0707(18) 0.0709(17) -0.0169(15) 0.0077(14) -0.0101(14) C67 0.0433(15) 0.074(2) 0.0796(19) -0.0008(17) 0.0126(14) 0.0011(15) C68 0.0519(16) 0.0682(18) 0.0504(14) 0.0050(14) 0.0058(13) 0.0088(14) C69 0.0624(18) 0.0512(16) 0.092(2) 0.0144(16) 0.0187(17) 0.0070(15) C70 0.0410(16) 0.102(2) 0.0756(19) 0.0193(18) 0.0176(15) 0.0012(16) C71 0.0614(19) 0.100(2) 0.091(2) 0.002(2) 0.0337(18) 0.0072(18) C72 0.0545(17) 0.0756(19) 0.0752(18) 0.0178(16) 0.0190(15) 0.0081(15) C73 0.0604(18) 0.080(2) 0.0641(17) 0.0067(16) 0.0125(15) 0.0075(16) C74 0.078(2) 0.115(3) 0.090(2) 0.006(2) 0.0357(19) 0.003(2) C75 0.131(3) 0.239(5) 0.075(2) 0.014(3) 0.060(2) 0.088(3) C76 0.180(4) 0.135(4) 0.114(3) 0.012(3) 0.063(3) -0.021(4) C77 0.139(4) 0.222(5) 0.072(2) 0.007(3) 0.033(3) 0.008(4) C78 0.0506(18) 0.114(3) 0.073(2) 0.013(2) 0.0093(16) 0.0022(18) C79 0.081(3) 0.148(4) 0.124(3) 0.023(3) 0.026(2) -0.022(3) C80 0.064(2) 0.192(4) 0.174(4) 0.059(3) 0.001(3) -0.056(2) C81 0.064(2) 0.166(4) 0.114(3) 0.018(3) 0.016(2) -0.003(3) C82 0.076(3) 0.173(5) 0.360(9) 0.028(6) -0.006(5) -0.025(4) N8 0.129(3) 0.370(6) 0.274(5) 0.153(5) -0.095(3) -0.127(4) C83 0.173(5) 0.589(11) 0.413(8) 0.333(7) -0.157(5) -0.193(6) C84 0.201(6) 0.655(6) 0.385(4) 0.464(3) -0.063(4) -0.115(6) N2 0.0669(15) 0.0759(15) 0.0657(14) -0.0129(13) -0.0005(13) -0.0050(13) N3 0.0565(13) 0.0595(13) 0.0783(15) 0.0132(13) 0.0131(12) 0.0006(12) N6 0.0496(13) 0.0709(14) 0.0612(13) -0.0045(12) 0.0018(11) -0.0117(11) N7 0.0422(12) 0.0678(15) 0.0720(14) 0.0106(13) 0.0090(11) -0.0021(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.964(2) . ? Zn1 O2 1.993(2) . ? Zn1 N2 2.057(3) . ? Zn1 N3 2.081(2) . ? Zn1 N1 2.1058(15) 2_655 ? Zn2 O4 1.960(2) . ? Zn2 O3 1.972(2) . ? Zn2 N7 2.054(2) . ? Zn2 N5 2.0697(15) 2_746 ? Zn2 N6 2.090(2) . ? O1 C9 1.312(3) . ? O2 C27 1.331(3) . ? O3 C51 1.373(3) . ? O4 C69 1.383(3) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? N1 Zn1 2.1058(15) 2_645 ? C1 C2 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C3 C6 1.493(3) . ? C4 C5 1.3900 . ? C6 C7 1.309(5) . ? C7 C8 1.461(3) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C18 1.426(3) . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 C14 1.562(4) . ? C14 C15 1.427(5) . ? C14 C17 1.461(7) . ? C14 C16 1.524(5) . ? C18 N2 1.288(4) . ? C19 C20 1.499(5) . ? C19 N2 1.501(4) . ? C19 C24 1.516(4) . ? C20 C21 1.532(4) . ? C21 C22 1.476(5) . ? C22 C23 1.523(5) . ? C23 C24 1.463(4) . ? C24 N3 1.494(4) . ? C25 N3 1.294(4) . ? C25 C26 1.456(4) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C36 1.444(4) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C32 1.557(4) . ? C32 C35 1.445(5) . ? C32 C33 1.504(7) . ? C32 C34 1.571(7) . ? C36 C37 1.331(5) . ? C37 C38 1.495(3) . ? 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 1.315(4) . ? C48 C45 1.496(3) . ? N5 C43 1.3900 . ? N5 C47 1.3900 . ? N5 Zn2 2.0697(15) 2_756 ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C49 C50 1.464(3) . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C52 C60 1.477(3) . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C54 C56 1.575(4) . ? C56 C57 1.469(6) . ? C56 C58 1.535(7) . ? C56 C59 1.616(6) . ? C60 N6 1.268(4) . ? C61 N6 1.469(3) . ? C61 C62 1.511(5) . ? C61 C66 1.544(5) . ? C62 C63 1.560(4) . ? C63 C64 1.539(5) . ? C64 C65 1.537(5) . ? C65 C66 1.538(4) . ? C66 N7 1.479(4) . ? C67 N7 1.271(4) . ? C67 C68 1.477(3) . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C70 C78 1.495(3) . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C72 C74 1.554(4) . ? C74 C75 1.464(6) . ? C74 C76 1.504(6) . ? C74 C77 1.536(5) . ? C78 C79 1.261(5) . ? C79 C80 1.513(4) . ? 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 O5 1.509(9) . ? O6 C86 1.442(6) . ? 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 97.57(9) . . ? O1 Zn1 N2 87.54(9) . . ? O2 Zn1 N2 165.93(9) . . ? O1 Zn1 N3 145.04(9) . . ? O2 Zn1 N3 88.38(9) . . ? N2 Zn1 N3 80.09(9) . . ? O1 Zn1 N1 101.94(7) . 2_655 ? O2 Zn1 N1 93.51(7) . 2_655 ? N2 Zn1 N1 98.26(8) . 2_655 ? N3 Zn1 N1 112.08(8) . 2_655 ? O4 Zn2 O3 93.58(8) . . ? O4 Zn2 N7 90.97(9) . . ? O3 Zn2 N7 151.69(9) . . ? O4 Zn2 N5 95.11(7) . 2_746 ? O3 Zn2 N5 100.73(7) . 2_746 ? N7 Zn2 N5 106.67(8) . 2_746 ? O4 Zn2 N6 156.44(9) . . ? O3 Zn2 N6 86.64(9) . . ? N7 Zn2 N6 78.37(9) . . ? N5 Zn2 N6 108.01(8) 2_746 . ? C9 O1 Zn1 129.69(15) . . ? C27 O2 Zn1 123.30(15) . . ? C51 O3 Zn2 125.94(14) . . ? C69 O4 Zn2 124.44(14) . . ? C1 N1 C5 120.0 . . ? C1 N1 Zn1 116.94(7) . 2_645 ? C5 N1 Zn1 122.77(7) . 2_645 ? N1 C1 C2 120.0 . . ? C3 C2 C1 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 C6 116.2(2) . . ? C4 C3 C6 123.7(2) . . ? C5 C4 C3 120.0 . . ? C4 C5 N1 120.0 . . ? C7 C6 C3 124.4(3) . . ? C6 C7 C8 130.0(3) . . ? C9 C8 C13 120.0 . . ? C9 C8 C7 122.54(15) . . ? C13 C8 C7 117.45(15) . . ? O1 C9 C8 118.98(13) . . ? O1 C9 C10 120.97(13) . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 C18 113.17(19) . . ? C9 C10 C18 126.82(19) . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 C14 117.52(17) . . ? C11 C12 C14 122.46(17) . . ? C12 C13 C8 120.0 . . ? C15 C14 C17 112.2(4) . . ? C15 C14 C16 98.0(4) . . ? C17 C14 C16 100.1(5) . . ? C15 C14 C12 118.6(3) . . ? C17 C14 C12 115.7(4) . . ? C16 C14 C12 108.9(3) . . ? N2 C18 C10 123.5(3) . . ? C20 C19 N2 117.1(3) . . ? C20 C19 C24 111.7(3) . . ? N2 C19 C24 105.7(2) . . ? C19 C20 C21 110.9(3) . . ? C22 C21 C20 112.2(3) . . ? C21 C22 C23 110.1(3) . . ? C24 C23 C22 112.9(3) . . ? C23 C24 N3 116.3(3) . . ? C23 C24 C19 112.3(3) . . ? N3 C24 C19 107.7(2) . . ? N3 C25 C26 122.7(2) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 127.04(15) . . ? C31 C26 C25 112.39(15) . . ? O2 C27 C28 119.45(12) . . ? O2 C27 C26 120.43(12) . . ? C28 C27 C26 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 C36 115.4(2) . . ? C27 C28 C36 124.2(2) . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 C32 120.39(17) . . ? C29 C30 C32 119.61(17) . . ? C30 C31 C26 120.0 . . ? C35 C32 C33 112.7(4) . . ? C35 C32 C30 115.2(3) . . ? C33 C32 C30 113.4(3) . . ? C35 C32 C34 100.9(4) . . ? C33 C32 C34 102.3(4) . . ? C30 C32 C34 110.7(4) . . ? C37 C36 C28 131.8(3) . . ? C36 C37 C38 122.7(3) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 127.92(15) . . ? C42 C38 C37 112.01(15) . . ? 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 128.5(3) . . ? C43 N5 C47 120.0 . . ? C43 N5 Zn2 118.72(7) . 2_756 ? C47 N5 Zn2 120.13(7) . 2_756 ? C44 C43 N5 120.0 . . ? C43 C44 C45 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 C48 120.15(19) . . ? C46 C45 C48 119.83(19) . . ? C47 C46 C45 120.0 . . ? C46 C47 N5 120.0 . . ? C48 C49 C50 130.1(3) . . ? C51 C50 C55 120.0 . . ? C51 C50 C49 124.79(14) . . ? C55 C50 C49 115.20(14) . . ? O3 C51 C50 118.09(12) . . ? O3 C51 C52 121.84(12) . . ? C50 C51 C52 120.0 . . ? C53 C52 C51 120.0 . . ? C53 C52 C60 118.02(17) . . ? C51 C52 C60 121.70(17) . . ? C52 C53 C54 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 C56 117.12(18) . . ? C55 C54 C56 122.85(18) . . ? C54 C55 C50 120.0 . . ? C57 C56 C58 134.5(4) . . ? C57 C56 C54 112.4(3) . . ? C58 C56 C54 110.2(3) . . ? C57 C56 C59 96.1(4) . . ? C58 C56 C59 87.9(4) . . ? C54 C56 C59 104.5(3) . . ? N6 C60 C52 128.0(3) . . ? N6 C61 C62 116.4(3) . . ? N6 C61 C66 107.5(2) . . ? C62 C61 C66 111.7(3) . . ? C61 C62 C63 108.9(3) . . ? C64 C63 C62 111.5(3) . . ? C65 C64 C63 110.4(3) . . ? C64 C65 C66 108.9(3) . . ? N7 C66 C65 116.8(2) . . ? N7 C66 C61 106.0(2) . . ? C65 C66 C61 110.3(2) . . ? N7 C67 C68 128.1(2) . . ? C69 C68 C73 120.0 . . ? C69 C68 C67 121.42(14) . . ? C73 C68 C67 117.87(14) . . ? O4 C69 C70 116.06(12) . . ? O4 C69 C68 123.46(12) . . ? C70 C69 C68 120.0 . . ? C69 C70 C71 120.0 . . ? C69 C70 C78 124.68(18) . . ? C71 C70 C78 114.60(18) . . ? C72 C71 C70 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 C74 119.32(18) . . ? C73 C72 C74 120.66(18) . . ? C72 C73 C68 120.0 . . ? C75 C74 C76 107.2(4) . . ? C75 C74 C77 109.7(4) . . ? C76 C74 C77 105.9(4) . . ? C75 C74 C72 109.3(3) . . ? C76 C74 C72 109.3(3) . . ? C77 C74 C72 115.1(3) . . ? C79 C78 C70 131.2(3) . . ? C78 C79 C80 128.0(4) . . ? C81 C80 C84 120.0 . . ? C81 C80 C79 117.9(2) . . ? C84 C80 C79 121.6(2) . . ? C82 C81 C80 120.0 . . ? N8 C82 C81 120.0 . . ? C82 N8 C83 120.0 . . ? C84 C83 N8 120.0 . . ? C83 C84 C80 120.0 . . ? C18 N2 C19 120.7(3) . . ? C18 N2 Zn1 126.6(2) . . ? C19 N2 Zn1 112.68(19) . . ? C25 N3 C24 122.1(2) . . ? C25 N3 Zn1 125.4(2) . . ? C24 N3 Zn1 112.37(18) . . ? C60 N6 C61 123.0(3) . . ? C60 N6 Zn2 121.58(18) . . ? C61 N6 Zn2 115.44(19) . . ? C67 N7 C66 120.8(2) . . ? C67 N7 Zn2 124.33(19) . . ? C66 N7 Zn2 114.80(18) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H5 N8 0.82 2.03 2.732(10) 143.9 1_455 O6 H6 N4 0.82 2.06 2.869(6) 166.7 1_556 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.539 _refine_diff_density_min -0.511 _refine_diff_density_rms 0.074