# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2234 #Manuscript Title: Multicomponent Zn-Tetraphenylporphyrins: # Syntheses, Characterization and Their Selfassembly # in the Solid State #Authors Names: A. D. Shukla, P. C. Dave, E. Suresh, A. Das and # P. Dastidar data_991das5 #ANISO HOST USING BYPASS FOR III _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H74 N8 Zn1.50' _chemical_formula_weight 1449.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.065(9) _cell_length_b 13.425(5) _cell_length_c 28.068(11) _cell_angle_alpha 96.60(3) _cell_angle_beta 92.23(5) _cell_angle_gamma 102.99(5) _cell_volume 4027(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 11 _exptl_crystal_description PLATE _exptl_crystal_colour WINE-RED _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1514 _exptl_absorpt_coefficient_mu 0.502 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type MoK/a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CAD-4 _diffrn_measurement_method 'OMEGA-TWO THETA ' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 1Hr _diffrn_standards_decay_% ? _diffrn_reflns_number 10245 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1398 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 22.44 _reflns_number_total 10245 _reflns_number_gt 5085 _reflns_threshold_expression >2sigma(I) _computing_data_collection CAD4-PC _computing_cell_refinement CAD4-PC _computing_data_reduction NRCVAX _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTON _computing_publication_material ? _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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10245 _refine_ls_number_parameters 700 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1734 _refine_ls_R_factor_gt 0.1052 _refine_ls_wR_factor_ref 0.3166 _refine_ls_wR_factor_gt 0.2785 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.237 _refine_ls_shift/su_mean 0.025 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.39153(10) 0.68014(7) 0.86321(4) 0.0443(4) Uani 1 d . . . N1 N -0.5343(7) 0.6297(5) 0.9048(3) 0.049(2) Uani 1 d . . . N2 N -0.4118(7) 0.8291(5) 0.8799(2) 0.048(2) Uani 1 d . . . N3 N -0.2210(8) 0.7405(5) 0.8405(3) 0.051(2) Uani 1 d . . . N4 N -0.3419(7) 0.5420(6) 0.8651(3) 0.0452(19) Uani 1 d . . . C5 C -0.4125(9) 0.4538(7) 0.8819(3) 0.043(2) Uani 1 d . . . C6 C -0.5220(10) 0.4494(7) 0.9044(3) 0.052(3) Uani 1 d . . . C25 C -0.5878(7) 0.3467(4) 0.9194(2) 0.061(3) Uani 1 d G . . C26 C -0.5654(7) 0.3218(5) 0.9651(2) 0.103(5) Uani 1 d G . . H26 H -0.5095 0.3683 0.9872 0.124 Uiso 1 calc R . . C27 C -0.6267(8) 0.2273(6) 0.9778(2) 0.114(5) Uani 1 d G . . H27 H -0.6117 0.2106 1.0084 0.137 Uiso 1 calc R . . C28 C -0.7102(8) 0.1577(5) 0.9448(3) 0.092(4) Uani 1 d G . . H28 H -0.7512 0.0945 0.9533 0.110 Uiso 1 calc R . . C29 C -0.7326(8) 0.1827(5) 0.8991(3) 0.129(6) Uani 1 d G . . H29 H -0.7885 0.1362 0.8770 0.155 Uiso 1 calc R . . C30 C -0.6713(8) 0.2772(6) 0.8864(2) 0.113(5) Uani 1 d G . . H30 H -0.6863 0.2939 0.8558 0.136 Uiso 1 calc R . . C7 C -0.5780(8) 0.5313(7) 0.9164(3) 0.044(2) Uani 1 d . . . C8 C -0.6862(11) 0.5247(8) 0.9405(4) 0.065(3) Uani 1 d . . . H8 H -0.7322 0.4655 0.9511 0.078 Uiso 1 calc R . . C9 C -0.7143(9) 0.6199(8) 0.9459(3) 0.055(3) Uani 1 d . . . H9 H -0.7805 0.6393 0.9609 0.066 Uiso 1 calc R . . C10 C -0.6137(9) 0.6836(7) 0.9222(3) 0.047(2) Uani 1 d . . . C11 C -0.6114(10) 0.7918(7) 0.9209(3) 0.048(2) Uani 1 d . . . C31 C -0.7089(6) 0.8350(5) 0.9418(3) 0.051(3) Uani 1 d G . . C32 C -0.6895(7) 0.8860(6) 0.9884(3) 0.080(4) Uani 1 d G . . H32 H -0.6124 0.8967 1.0050 0.096 Uiso 1 calc R . . C33 C -0.7854(10) 0.9212(5) 1.0102(2) 0.089(4) Uani 1 d G . . H33 H -0.7725 0.9553 1.0414 0.107 Uiso 1 calc R . . C34 C -0.9007(9) 0.9053(6) 0.9854(4) 0.095(4) Uani 1 d G . . H34 H -0.9649 0.9288 1.0000 0.114 Uiso 1 calc R . . C35 C -0.9202(6) 0.8543(7) 0.9388(4) 0.089(4) Uani 1 d G . . H35 H -0.9973 0.8436 0.9222 0.107 Uiso 1 calc R . . C36 C -0.8243(8) 0.8191(6) 0.9170(2) 0.083(4) Uani 1 d G . . H36 H -0.8372 0.7850 0.8858 0.100 Uiso 1 calc R . . C12 C -0.5098(9) 0.8563(7) 0.9003(3) 0.043(2) Uani 1 d . . . C13 C -0.5055(10) 0.9665(7) 0.8969(3) 0.057(3) Uani 1 d . . . H13 H -0.5629 1.0039 0.9072 0.069 Uiso 1 calc R . . C14 C -0.3990(10) 1.0003(8) 0.8753(4) 0.063(3) Uani 1 d . . . H14 H -0.3678 1.0676 0.8692 0.075 Uiso 1 calc R . . C15 C -0.3432(9) 0.9167(7) 0.8637(3) 0.049(2) Uani 1 d . . . C16 C -0.2322(9) 0.9222(7) 0.8420(3) 0.047(3) Uani 1 d . . . C37 C -0.1723(7) 1.0260(4) 0.8265(2) 0.056(3) Uani 1 d G . . C38 C -0.0955(7) 1.1030(6) 0.8585(2) 0.087(4) Uani 1 d G . . H38 H -0.0820 1.0923 0.8903 0.105 Uiso 1 calc R . . C39 C -0.0390(7) 1.1961(5) 0.8432(3) 0.126(6) Uani 1 d G . . H39 H 0.0124 1.2476 0.8646 0.152 Uiso 1 calc R . . C40 C -0.0592(9) 1.2121(5) 0.7957(4) 0.114(5) Uani 1 d G . . H40 H -0.0214 1.2744 0.7855 0.137 Uiso 1 calc R . . C41 C -0.1360(10) 1.1351(6) 0.7637(3) 0.144(7) Uani 1 d G . . H41 H -0.1495 1.1458 0.7320 0.173 Uiso 1 calc R . . C42 C -0.1925(8) 1.0420(5) 0.7791(2) 0.104(5) Uani 1 d G . . H42 H -0.2439 0.9905 0.7576 0.124 Uiso 1 calc R . . C17 C -0.1710(9) 0.8404(7) 0.8314(3) 0.048(2) Uani 1 d . . . C18 C -0.0577(10) 0.8482(7) 0.8118(4) 0.061(3) Uani 1 d . . . H18 H -0.0083 0.9088 0.8036 0.074 Uiso 1 calc R . . C19 C -0.0282(10) 0.7544(8) 0.8061(3) 0.060(3) Uani 1 d . . . H19 H 0.0403 0.7355 0.7929 0.073 Uiso 1 calc R . . C20 C -0.1371(8) 0.6904(7) 0.8270(3) 0.047(2) Uani 1 d . . . C21 C -0.1375(10) 0.5787(7) 0.8251(3) 0.056(3) Uani 1 d . . . C43 C -0.0429(6) 0.5367(5) 0.8057(3) 0.050(2) Uani 1 d G . . C44 C 0.0578(7) 0.5287(5) 0.8351(2) 0.077(3) Uani 1 d G . . H44 H 0.0615 0.5500 0.8679 0.092 Uiso 1 calc R . . C45 C 0.1529(6) 0.4888(6) 0.8153(4) 0.079(4) Uani 1 d G . . H45 H 0.2202 0.4834 0.8349 0.095 Uiso 1 calc R . . C46 C 0.1473(8) 0.4568(5) 0.7662(4) 0.093(5) Uani 1 d G . . H46 H 0.2109 0.4301 0.7530 0.112 Uiso 1 calc R . . C47 C 0.0466(10) 0.4648(6) 0.7369(3) 0.100(4) Uani 1 d G . . H47 H 0.0429 0.4435 0.7040 0.120 Uiso 1 calc R . . C48 C -0.0484(7) 0.5047(6) 0.7566(3) 0.077(3) Uani 1 d G . . H48 H -0.1158 0.5101 0.7370 0.092 Uiso 1 calc R . . C22 C -0.2442(9) 0.5161(7) 0.8473(3) 0.051(3) Uani 1 d . . . C23 C -0.2467(10) 0.4074(7) 0.8491(3) 0.057(3) Uani 1 d . . . H23 H -0.1891 0.3709 0.8380 0.068 Uiso 1 calc R . . C24 C -0.3535(9) 0.3719(8) 0.8708(3) 0.054(3) Uani 1 d . . . H24 H -0.3826 0.3046 0.8773 0.065 Uiso 1 calc R . . Zn2 Zn 0.0000 0.5000 0.5000 0.0465(4) Uani 1 d S . . N5 N 0.1099(7) 0.5416(5) 0.4453(2) 0.0418(19) Uani 1 d . . . N6 N 0.0296(6) 0.3530(5) 0.4885(2) 0.0410(19) Uani 1 d . . . C49 C 0.1305(8) 0.6339(6) 0.4265(3) 0.043(2) Uani 1 d . . . C50 C 0.1964(11) 0.6264(8) 0.3833(3) 0.066(3) Uani 1 d . . . H50 H 0.2195 0.6781 0.3638 0.079 Uiso 1 calc R . . C51 C 0.2181(10) 0.5330(7) 0.3764(3) 0.055(3) Uani 1 d . . . H51 H 0.2612 0.5075 0.3518 0.065 Uiso 1 calc R . . C52 C 0.1605(8) 0.4765(6) 0.4153(3) 0.041(2) Uani 1 d . . . C53 C 0.1595(9) 0.3722(6) 0.4181(3) 0.044(2) Uani 1 d . . . C54 C 0.2250(6) 0.3171(4) 0.3831(2) 0.041(2) Uani 1 d G . . C55 C 0.1810(6) 0.2943(5) 0.3351(2) 0.065(3) Uani 1 d G . . H55 H 0.1086 0.3124 0.3251 0.078 Uiso 1 calc R . . C56 C 0.2452(8) 0.2446(5) 0.30207(17) 0.069(3) Uani 1 d G . . H56 H 0.2158 0.2294 0.2700 0.083 Uiso 1 calc R . . C57 C 0.3535(8) 0.2176(5) 0.3170(3) 0.070(3) Uani 1 d G . . H57 H 0.3964 0.1844 0.2949 0.084 Uiso 1 calc R . . C58 C 0.3975(5) 0.2404(5) 0.3650(3) 0.068(3) Uani 1 d G . . H58 H 0.4699 0.2224 0.3750 0.082 Uiso 1 calc R . . C59 C 0.3332(6) 0.2901(5) 0.3980(2) 0.057(3) Uani 1 d G . . H59 H 0.3627 0.3053 0.4302 0.068 Uiso 1 calc R . . C60 C 0.0932(8) 0.3162(6) 0.4532(3) 0.039(2) Uani 1 d . . . C61 C 0.0826(10) 0.2075(7) 0.4550(3) 0.054(3) Uani 1 d . . . H61 H 0.1181 0.1637 0.4349 0.065 Uiso 1 calc R . . C62 C 0.0112(9) 0.1820(6) 0.4917(3) 0.052(3) Uani 1 d . . . H62 H -0.0140 0.1163 0.5007 0.062 Uiso 1 calc R . . C63 C 0.0895(9) 0.7230(6) 0.4469(3) 0.042(2) Uani 1 d . . . C64 C 0.1220(6) 0.8152(4) 0.4198(2) 0.051(3) Uani 1 d G . . C65 C 0.2439(6) 0.8676(5) 0.4157(3) 0.080(4) Uani 1 d G . . H65 H 0.3094 0.8458 0.4297 0.095 Uiso 1 calc R . . C66 C 0.2681(7) 0.9526(5) 0.3906(3) 0.099(5) Uani 1 d G . . H66 H 0.3497 0.9876 0.3878 0.118 Uiso 1 calc R . . C67 C 0.1703(10) 0.9852(5) 0.3696(3) 0.093(4) Uani 1 d G . . H67 H 0.1865 1.0420 0.3528 0.111 Uiso 1 calc R . . C68 C 0.0484(8) 0.9328(6) 0.3737(3) 0.117(5) Uani 1 d G . . H68 H -0.0170 0.9547 0.3597 0.140 Uiso 1 calc R . . C69 C 0.0242(6) 0.8479(5) 0.3988(3) 0.088(4) Uani 1 d G . . H69 H -0.0573 0.8128 0.4016 0.105 Uiso 1 calc R . . N7 N -0.1674(8) 0.4538(5) 0.4340(3) 0.052(2) Uani 1 d . . . N8 N -0.4931(7) 0.6439(5) 0.7927(3) 0.047(2) Uani 1 d . . . C70 C 0.0182(8) 0.7292(6) 0.4864(3) 0.043(2) Uani 1 d . . . C71 C -0.2132(11) 0.5231(8) 0.4167(4) 0.070(3) Uani 1 d . . . H71 H -0.1996 0.5870 0.4353 0.084 Uiso 1 calc R . . C72 C -0.2808(10) 0.5117(7) 0.3729(3) 0.063(3) Uani 1 d . . . H72 H -0.3112 0.5658 0.3631 0.076 Uiso 1 calc R . . C73 C -0.3020(8) 0.4166(6) 0.3439(3) 0.043(2) Uani 1 d . . . C74 C -0.2502(10) 0.3430(7) 0.3615(3) 0.060(3) Uani 1 d . . . H74 H -0.2605 0.2786 0.3436 0.071 Uiso 1 calc R . . C75 C -0.1831(10) 0.3633(7) 0.4053(3) 0.063(3) Uani 1 d . . . H75 H -0.1472 0.3125 0.4156 0.076 Uiso 1 calc R . . C76 C -0.5810(9) 0.6958(7) 0.7834(3) 0.050(2) Uani 1 d . . . H76 H -0.5988 0.7437 0.8071 0.060 Uiso 1 calc R . . C77 C -0.6451(10) 0.6779(7) 0.7382(3) 0.056(3) Uani 1 d . . . H77 H -0.7007 0.7180 0.7316 0.067 Uiso 1 calc R . . C78 C -0.6284(8) 0.6043(6) 0.7039(3) 0.041(2) Uani 1 d . . . C79 C -0.5426(10) 0.5489(7) 0.7139(3) 0.058(3) Uani 1 d . . . H79 H -0.5258 0.4984 0.6913 0.069 Uiso 1 calc R . . C80 C -0.4808(9) 0.5723(7) 0.7603(3) 0.055(3) Uani 1 d . . . H80 H -0.4263 0.5320 0.7680 0.066 Uiso 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 0.0410(7) 0.0429(6) 0.0439(6) 0.0123(5) -0.0019(5) -0.0035(5) N1 0.030(5) 0.046(5) 0.070(5) 0.021(4) -0.006(4) 0.001(4) N2 0.049(5) 0.047(4) 0.039(4) 0.009(3) 0.004(4) -0.008(4) N3 0.052(5) 0.028(4) 0.067(5) 0.017(4) -0.013(4) -0.001(4) N4 0.024(4) 0.059(5) 0.051(5) 0.021(4) 0.005(4) -0.001(4) C5 0.033(6) 0.048(5) 0.044(5) 0.014(4) -0.006(5) 0.000(5) C6 0.052(7) 0.050(6) 0.046(6) 0.025(5) -0.007(5) -0.014(5) C25 0.061(7) 0.048(6) 0.068(7) 0.022(5) -0.009(6) -0.004(5) C26 0.118(12) 0.078(8) 0.092(9) 0.046(7) -0.036(8) -0.033(8) C27 0.124(13) 0.105(10) 0.108(11) 0.066(9) -0.005(10) -0.010(10) C28 0.074(9) 0.058(7) 0.140(12) 0.043(8) -0.013(9) -0.001(7) C29 0.156(15) 0.072(9) 0.121(12) 0.022(8) -0.019(11) -0.054(9) C30 0.142(13) 0.074(8) 0.092(9) 0.034(7) -0.043(9) -0.044(9) C7 0.024(5) 0.052(6) 0.053(6) 0.009(5) 0.004(5) 0.002(5) C8 0.065(8) 0.050(6) 0.073(7) 0.015(5) -0.004(6) -0.005(6) C9 0.033(6) 0.075(7) 0.057(6) 0.016(5) 0.019(5) 0.007(5) C10 0.045(6) 0.052(6) 0.045(5) 0.016(4) 0.013(5) 0.008(5) C11 0.063(7) 0.045(5) 0.032(5) 0.004(4) 0.003(5) 0.004(5) C31 0.046(7) 0.041(5) 0.062(7) 0.011(5) 0.007(6) 0.000(5) C32 0.073(9) 0.093(9) 0.065(8) 0.014(6) -0.005(7) -0.003(7) C33 0.091(11) 0.099(10) 0.084(9) 0.006(7) 0.026(9) 0.033(9) C34 0.117(13) 0.064(8) 0.123(12) 0.033(8) 0.050(11) 0.043(8) C35 0.061(9) 0.105(10) 0.109(11) 0.020(8) 0.012(8) 0.030(8) C36 0.065(9) 0.094(9) 0.095(9) 0.012(7) 0.004(8) 0.027(8) C12 0.036(6) 0.049(6) 0.045(5) 0.005(4) 0.006(5) 0.013(5) C13 0.060(7) 0.047(6) 0.070(7) 0.002(5) 0.020(6) 0.025(5) C14 0.049(7) 0.061(7) 0.079(7) 0.022(6) 0.024(6) 0.006(6) C15 0.044(6) 0.047(6) 0.050(6) 0.013(5) 0.001(5) -0.001(5) C16 0.049(6) 0.047(5) 0.037(5) 0.005(4) 0.012(5) -0.010(5) C37 0.056(7) 0.040(5) 0.068(7) 0.008(5) 0.021(6) 0.000(5) C38 0.090(10) 0.078(8) 0.071(8) 0.006(6) 0.021(7) -0.029(7) C39 0.133(14) 0.063(8) 0.153(14) 0.004(9) 0.037(12) -0.038(9) C40 0.127(14) 0.065(8) 0.146(13) 0.037(9) 0.060(12) -0.008(9) C41 0.204(19) 0.100(11) 0.098(11) 0.048(9) 0.008(12) -0.048(12) C42 0.185(15) 0.045(6) 0.059(7) 0.012(5) 0.011(9) -0.023(8) C17 0.036(6) 0.047(6) 0.059(6) -0.002(5) -0.002(5) 0.010(5) C18 0.048(7) 0.044(6) 0.087(8) 0.012(5) 0.006(6) -0.001(5) C19 0.052(7) 0.070(7) 0.057(6) 0.022(5) 0.024(5) -0.002(6) C20 0.026(5) 0.049(6) 0.069(7) 0.020(5) 0.001(5) 0.006(5) C21 0.049(7) 0.062(6) 0.053(6) 0.014(5) -0.008(5) 0.008(6) C43 0.042(6) 0.045(5) 0.061(7) 0.016(5) 0.000(5) 0.003(5) C44 0.048(7) 0.070(7) 0.116(10) 0.030(7) -0.004(8) 0.012(6) C45 0.070(9) 0.071(8) 0.106(10) 0.021(7) 0.025(8) 0.027(7) C46 0.049(8) 0.068(8) 0.169(15) 0.048(9) 0.046(9) 0.004(7) C47 0.098(12) 0.086(9) 0.111(11) 0.025(8) 0.033(11) 0.000(9) C48 0.061(8) 0.090(9) 0.077(9) 0.027(7) -0.002(7) 0.006(7) C22 0.030(6) 0.056(6) 0.066(7) 0.021(5) 0.006(5) 0.002(5) C23 0.055(7) 0.049(6) 0.075(7) 0.010(5) 0.020(6) 0.026(5) C24 0.036(6) 0.067(6) 0.071(7) 0.022(5) 0.016(5) 0.025(5) Zn2 0.0520(10) 0.0376(8) 0.0477(9) 0.0142(7) 0.0057(8) 0.0007(7) N5 0.038(4) 0.038(4) 0.047(4) 0.018(3) -0.003(4) -0.002(4) N6 0.032(4) 0.042(4) 0.044(4) 0.016(3) -0.006(4) -0.004(4) C49 0.041(6) 0.043(5) 0.045(5) 0.012(4) 0.005(5) 0.005(5) C50 0.086(9) 0.054(6) 0.059(7) 0.025(5) 0.009(6) 0.005(6) C51 0.067(7) 0.050(6) 0.050(6) 0.014(5) 0.035(5) 0.009(5) C52 0.036(6) 0.034(5) 0.052(6) 0.000(4) 0.003(5) 0.010(4) C53 0.049(6) 0.037(5) 0.041(5) 0.009(4) -0.003(5) -0.002(5) C54 0.029(5) 0.035(5) 0.063(6) 0.010(4) 0.017(5) 0.007(4) C55 0.081(8) 0.056(6) 0.048(6) 0.011(5) -0.014(6) -0.007(6) C56 0.087(10) 0.052(6) 0.058(7) 0.002(5) 0.027(7) -0.005(6) C57 0.067(9) 0.052(6) 0.091(9) 0.002(6) 0.044(7) 0.009(6) C58 0.047(7) 0.052(6) 0.104(9) 0.007(6) 0.018(7) 0.008(5) C59 0.056(7) 0.046(6) 0.068(7) 0.007(5) 0.013(6) 0.009(5) C60 0.042(6) 0.031(5) 0.042(5) -0.001(4) 0.004(5) 0.008(4) C61 0.070(8) 0.038(5) 0.053(6) 0.000(4) 0.007(6) 0.015(5) C62 0.054(7) 0.031(5) 0.074(7) 0.016(5) 0.020(6) 0.010(5) C63 0.049(6) 0.036(5) 0.042(5) 0.018(4) 0.011(5) 0.004(5) C64 0.064(7) 0.034(5) 0.058(6) 0.015(4) 0.023(6) 0.014(5) C65 0.062(8) 0.077(8) 0.091(8) 0.034(6) 0.017(7) -0.013(7) C66 0.095(11) 0.069(8) 0.115(11) 0.037(7) 0.007(9) -0.029(8) C67 0.143(14) 0.059(7) 0.082(9) 0.023(6) 0.040(9) 0.022(9) C68 0.139(14) 0.084(9) 0.127(12) 0.063(8) -0.029(11) 0.005(10) C69 0.102(10) 0.053(6) 0.100(9) 0.038(6) -0.016(8) -0.008(7) N7 0.063(6) 0.040(4) 0.045(4) 0.009(4) -0.020(4) -0.001(4) N8 0.059(6) 0.034(4) 0.045(5) 0.006(4) 0.000(4) -0.001(4) C70 0.046(6) 0.032(5) 0.048(5) 0.019(4) -0.004(5) -0.003(4) C71 0.084(9) 0.054(6) 0.067(7) -0.009(5) -0.020(7) 0.015(6) C72 0.076(8) 0.056(6) 0.058(6) -0.002(5) -0.014(6) 0.025(6) C73 0.040(6) 0.042(5) 0.042(5) 0.002(4) -0.007(4) 0.005(5) C74 0.073(8) 0.046(6) 0.054(6) -0.012(5) -0.029(6) 0.018(6) C75 0.073(8) 0.050(6) 0.058(7) 0.010(5) -0.011(6) -0.001(6) C76 0.045(6) 0.048(5) 0.057(6) -0.002(5) -0.001(5) 0.016(5) C77 0.068(7) 0.046(6) 0.054(6) 0.000(5) -0.016(6) 0.018(5) C78 0.034(6) 0.031(5) 0.056(6) 0.015(4) 0.000(5) -0.002(4) C79 0.062(7) 0.047(6) 0.055(6) -0.001(5) -0.014(6) -0.002(6) C80 0.058(7) 0.046(6) 0.061(7) 0.007(5) -0.015(6) 0.013(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N3 2.037(10) . ? Zn1 N1 2.041(9) . ? Zn1 N4 2.055(8) . ? Zn1 N2 2.065(8) . ? Zn1 N8 2.185(8) . ? N1 C10 1.330(13) . ? N1 C7 1.382(13) . ? N2 C12 1.349(13) . ? N2 C15 1.383(13) . ? N3 C20 1.306(13) . ? N3 C17 1.387(13) . ? N4 C22 1.307(14) . ? N4 C5 1.405(13) . ? C5 C6 1.381(15) . ? C5 C24 1.411(14) . ? C6 C7 1.395(14) . ? C6 C25 1.521(12) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C7 C8 1.387(15) . ? C8 C9 1.375(15) . ? C9 C10 1.474(15) . ? C10 C11 1.452(14) . ? C11 C12 1.441(15) . ? C11 C31 1.449(13) . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C12 C13 1.483(15) . ? C13 C14 1.357(16) . ? C14 C15 1.410(15) . ? C15 C16 1.383(15) . ? C16 C17 1.424(14) . ? C16 C37 1.522(12) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C17 C18 1.376(15) . ? C18 C19 1.364(15) . ? C19 C20 1.496(16) . ? C20 C21 1.494(15) . ? C21 C43 1.395(13) . ? C21 C22 1.491(16) . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C22 C23 1.460(15) . ? C23 C24 1.365(15) . ? Zn2 N5 2.046(8) . ? Zn2 N5 2.046(8) 2_566 ? Zn2 N6 2.063(7) . ? Zn2 N6 2.063(7) 2_566 ? Zn2 N7 2.490(8) . ? Zn2 N7 2.490(8) 2_566 ? N5 C52 1.369(11) . ? N5 C49 1.379(11) . ? N6 C60 1.347(11) . ? N6 C70 1.395(11) 2_566 ? C49 C50 1.443(13) . ? C49 C63 1.439(13) . ? C50 C51 1.324(13) . ? C51 C52 1.484(13) . ? C52 C53 1.409(12) . ? C53 C60 1.433(13) . ? C53 C54 1.473(11) . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C60 C61 1.444(12) . ? C61 C62 1.351(13) . ? C62 C70 1.388(12) 2_566 ? C63 C70 1.391(12) . ? C63 C64 1.508(11) . ? C64 C65 1.3900 . ? C64 C69 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? N7 C71 1.287(13) . ? N7 C75 1.349(12) . ? N8 C80 1.279(12) . ? N8 C76 1.352(12) . ? C70 N6 1.395(11) 2_566 ? C70 C62 1.388(12) 2_566 ? C71 C72 1.386(15) . ? C72 C73 1.400(13) . ? C73 C74 1.376(13) . ? C73 C78 1.488(13) 2_466 ? C74 C75 1.377(14) . ? C76 C77 1.398(13) . ? C77 C78 1.347(13) . ? C78 C79 1.371(13) . ? C78 C73 1.488(13) 2_466 ? C79 C80 1.415(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Zn1 N1 163.4(3) . . ? N3 Zn1 N4 89.3(4) . . ? N1 Zn1 N4 88.6(4) . . ? N3 Zn1 N2 87.9(4) . . ? N1 Zn1 N2 89.6(4) . . ? N4 Zn1 N2 163.6(3) . . ? N3 Zn1 N8 97.4(2) . . ? N1 Zn1 N8 99.2(3) . . ? N4 Zn1 N8 97.7(2) . . ? N2 Zn1 N8 98.7(2) . . ? C10 N1 C7 105.3(9) . . ? C10 N1 Zn1 126.2(7) . . ? C7 N1 Zn1 128.1(8) . . ? C12 N2 C15 106.3(9) . . ? C12 N2 Zn1 125.6(7) . . ? C15 N2 Zn1 126.8(7) . . ? C20 N3 C17 103.8(9) . . ? C20 N3 Zn1 127.0(7) . . ? C17 N3 Zn1 129.0(8) . . ? C22 N4 C5 106.6(9) . . ? C22 N4 Zn1 126.8(8) . . ? C5 N4 Zn1 126.3(7) . . ? C6 C5 N4 125.0(10) . . ? C6 C5 C24 126.8(10) . . ? N4 C5 C24 108.2(10) . . ? C5 C6 C7 126.4(10) . . ? C5 C6 C25 118.0(9) . . ? C7 C6 C25 115.5(9) . . ? C26 C25 C30 120.0 . . ? C26 C25 C6 121.2(7) . . ? C30 C25 C6 118.8(7) . . ? C27 C26 C25 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C25 120.0 . . ? C8 C7 N1 110.9(10) . . ? C8 C7 C6 124.9(10) . . ? N1 C7 C6 124.2(10) . . ? C9 C8 C7 108.9(11) . . ? C8 C9 C10 102.8(11) . . ? N1 C10 C11 128.9(11) . . ? N1 C10 C9 112.0(9) . . ? C11 C10 C9 119.1(10) . . ? C12 C11 C10 119.8(10) . . ? C12 C11 C31 120.4(9) . . ? C10 C11 C31 119.8(10) . . ? C32 C31 C36 120.0 . . ? C32 C31 C11 119.4(8) . . ? C36 C31 C11 120.4(8) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? N2 C12 C11 128.1(10) . . ? N2 C12 C13 110.2(10) . . ? C11 C12 C13 121.6(11) . . ? C14 C13 C12 104.5(11) . . ? C13 C14 C15 108.8(11) . . ? N2 C15 C16 124.5(10) . . ? N2 C15 C14 110.1(10) . . ? C16 C15 C14 125.3(11) . . ? C15 C16 C17 126.8(10) . . ? C15 C16 C37 116.1(9) . . ? C17 C16 C37 117.2(9) . . ? C38 C37 C42 120.0 . . ? C38 C37 C16 121.1(7) . . ? C42 C37 C16 118.9(7) . . ? C37 C38 C39 120.0 . . ? C40 C39 C38 120.0 . . ? C39 C40 C41 120.0 . . ? C40 C41 C42 120.0 . . ? C41 C42 C37 120.0 . . ? C18 C17 N3 111.4(10) . . ? C18 C17 C16 126.0(10) . . ? N3 C17 C16 122.6(10) . . ? C19 C18 C17 110.2(11) . . ? C18 C19 C20 100.5(11) . . ? N3 C20 C19 114.0(9) . . ? N3 C20 C21 130.6(11) . . ? C19 C20 C21 115.1(10) . . ? C43 C21 C22 122.5(10) . . ? C43 C21 C20 122.8(10) . . ? C22 C21 C20 114.7(10) . . ? C44 C43 C48 120.0 . . ? C44 C43 C21 120.4(8) . . ? C48 C43 C21 119.5(8) . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C43 120.0 . . ? N4 C22 C23 112.2(11) . . ? N4 C22 C21 130.2(10) . . ? C23 C22 C21 117.6(11) . . ? C24 C23 C22 103.8(11) . . ? C23 C24 C5 109.1(10) . . ? N5 Zn2 N5 180.000(2) . 2_566 ? N5 Zn2 N6 90.0(3) . . ? N5 Zn2 N6 90.0(3) 2_566 . ? N5 Zn2 N6 90.0(3) . 2_566 ? N5 Zn2 N6 90.0(3) 2_566 2_566 ? N6 Zn2 N6 180.000(3) . 2_566 ? N5 Zn2 N7 82.8(3) . . ? N5 Zn2 N7 97.2(3) 2_566 . ? N6 Zn2 N7 90.0(3) . . ? N6 Zn2 N7 90.0(3) 2_566 . ? N5 Zn2 N7 97.2(3) . 2_566 ? N5 Zn2 N7 82.8(3) 2_566 2_566 ? N6 Zn2 N7 90.0(3) . 2_566 ? N6 Zn2 N7 90.0(3) 2_566 2_566 ? N7 Zn2 N7 180.000(1) . 2_566 ? C52 N5 C49 106.5(7) . . ? C52 N5 Zn2 125.5(6) . . ? C49 N5 Zn2 127.2(6) . . ? C60 N6 C70 106.5(7) . 2_566 ? C60 N6 Zn2 126.5(6) . . ? C70 N6 Zn2 126.9(6) 2_566 . ? N5 C49 C50 109.9(8) . . ? N5 C49 C63 124.3(9) . . ? C50 C49 C63 125.8(9) . . ? C51 C50 C49 107.9(10) . . ? C50 C51 C52 107.0(9) . . ? N5 C52 C53 128.3(9) . . ? N5 C52 C51 108.7(8) . . ? C53 C52 C51 123.0(9) . . ? C52 C53 C60 122.2(9) . . ? C52 C53 C54 119.5(8) . . ? C60 C53 C54 118.3(8) . . ? C55 C54 C59 120.0 . . ? C55 C54 C53 120.5(6) . . ? C59 C54 C53 119.5(6) . . ? C56 C55 C54 120.0 . . ? C55 C56 C57 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C54 120.0 . . ? N6 C60 C53 127.1(8) . . ? N6 C60 C61 109.2(8) . . ? C53 C60 C61 123.7(9) . . ? C62 C61 C60 106.6(9) . . ? C61 C62 C70 108.1(9) . 2_566 ? C70 C63 C49 126.6(8) . . ? C70 C63 C64 118.4(8) . . ? C49 C63 C64 114.9(8) . . ? C65 C64 C69 120.0 . . ? C65 C64 C63 122.6(7) . . ? C69 C64 C63 117.4(7) . . ? C66 C65 C64 120.0 . . ? C65 C66 C67 120.0 . . ? C68 C67 C66 120.0 . . ? C67 C68 C69 120.0 . . ? C68 C69 C64 120.0 . . ? C71 N7 C75 115.7(9) . . ? C71 N7 Zn2 121.4(7) . . ? C75 N7 Zn2 119.4(7) . . ? C80 N8 C76 117.0(9) . . ? C80 N8 Zn1 124.6(7) . . ? C76 N8 Zn1 118.3(7) . . ? N6 C70 C63 124.6(8) 2_566 . ? N6 C70 C62 109.5(8) 2_566 2_566 ? C63 C70 C62 125.9(9) . 2_566 ? N7 C71 C72 126.3(11) . . ? C71 C72 C73 118.2(10) . . ? C74 C73 C72 115.9(10) . . ? C74 C73 C78 121.0(9) . 2_466 ? C72 C73 C78 123.1(9) . 2_466 ? C73 C74 C75 121.0(10) . . ? N7 C75 C74 122.8(10) . . ? N8 C76 C77 120.3(10) . . ? C78 C77 C76 121.8(10) . . ? C77 C78 C79 118.0(9) . . ? C77 C78 C73 122.1(9) . 2_466 ? C79 C78 C73 119.9(9) . 2_466 ? C78 C79 C80 116.8(10) . . ? N8 C80 C79 125.8(10) . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 22.44 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.292 _refine_diff_density_min -1.612 _refine_diff_density_rms 0.135 #===END data_998das7 #ANISO HOST USING BYPASS FOR IV _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C119 H88 N10 Zn2' _chemical_formula_weight 1788.73 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' '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' 'H' 'H' 0.0000 0.0000 '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 18.458(8) _cell_length_b 13.614(4) _cell_length_c 40.599(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.98(3) _cell_angle_gamma 90.00 _cell_volume 10077(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6 _cell_measurement_theta_max 10 _exptl_crystal_description PLATE _exptl_crystal_colour WINE-RED _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.179 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3728 _exptl_absorpt_coefficient_mu 0.530 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type MoK/a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CAD-4 _diffrn_measurement_method 'OMEGA-TWO THETA ' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '1 Hr ' _diffrn_standards_decay_% ? _diffrn_reflns_number 6770 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1342 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 22.29 _reflns_number_total 6770 _reflns_number_gt 3357 _reflns_threshold_expression >2sigma(I) _computing_data_collection CAD4-PC _computing_cell_refinement CAD4-PC _computing_data_reduction NRCVAX _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTON _computing_publication_material ? _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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.11(6) _refine_ls_number_reflns 6770 _refine_ls_number_parameters 836 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1470 _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.2364 _refine_ls_wR_factor_gt 0.2133 _refine_ls_goodness_of_fit_ref 1.179 _refine_ls_restrained_S_all 1.179 _refine_ls_shift/su_max 1.435 _refine_ls_shift/su_mean 0.195 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.32109(9) 0.37257(15) 0.37236(4) 0.0366(6) Uani 1 d . . . N1 N 0.2224(8) 0.3388(10) 0.3890(4) 0.053(4) Uani 1 d . . . N2 N 0.2912(7) 0.5194(9) 0.3738(3) 0.033(3) Uani 1 d . . . N3 N 0.3977(7) 0.4095(9) 0.3439(3) 0.037(3) Uani 1 d . . . N4 N 0.3300(8) 0.2281(11) 0.3531(3) 0.050(4) Uani 1 d . . . C5 C 0.3028(8) 0.1470(11) 0.3755(4) 0.027(4) Uani 1 d . . . C6 C 0.2395(9) 0.1576(13) 0.3891(4) 0.040(4) Uani 1 d . . . C25 C 0.2084(7) 0.0590(7) 0.4011(3) 0.048(5) Uani 1 d G . . C26 C 0.2388(6) 0.0207(11) 0.4320(3) 0.109(9) Uani 1 d G . . H26 H 0.2751 0.0552 0.4456 0.130 Uiso 1 calc R . . C27 C 0.2147(8) -0.0693(12) 0.4423(3) 0.100(8) Uani 1 d G . . H27 H 0.2350 -0.0950 0.4629 0.120 Uiso 1 calc R . . C28 C 0.1604(8) -0.1210(8) 0.4218(4) 0.089(7) Uani 1 d G . . H28 H 0.1443 -0.1812 0.4287 0.107 Uiso 1 calc R . . C29 C 0.1300(6) -0.0826(9) 0.3910(3) 0.063(6) Uani 1 d G . . H29 H 0.0937 -0.1172 0.3773 0.075 Uiso 1 calc R . . C30 C 0.1541(6) 0.0074(10) 0.3807(3) 0.062(6) Uani 1 d G . . H30 H 0.1338 0.0330 0.3601 0.075 Uiso 1 calc R . . C7 C 0.2075(8) 0.2360(11) 0.3977(4) 0.030(4) Uani 1 d . . . C8 C 0.1487(10) 0.2522(15) 0.4186(5) 0.064(6) Uani 1 d . . . H8 H 0.1264 0.2016 0.4287 0.077 Uiso 1 calc R . . C9 C 0.1306(11) 0.3518(15) 0.4216(6) 0.083(7) Uani 1 d . . . H9 H 0.0964 0.3795 0.4333 0.099 Uiso 1 calc R . . C10 C 0.1791(7) 0.4009(12) 0.4015(3) 0.031(4) Uani 1 d . . . C11 C 0.1806(8) 0.5020(11) 0.4011(4) 0.027(4) Uiso 1 d . . . C31 C 0.1300(6) 0.5624(9) 0.4189(3) 0.054(5) Uani 1 d G . . C32 C 0.1501(6) 0.5796(11) 0.4528(3) 0.079(7) Uani 1 d G . . H32 H 0.1954 0.5583 0.4637 0.095 Uiso 1 calc R . . C33 C 0.1023(8) 0.6287(12) 0.4704(2) 0.159(14) Uani 1 d G . . H33 H 0.1157 0.6402 0.4931 0.191 Uiso 1 calc R . . C34 C 0.0346(7) 0.6605(10) 0.4541(3) 0.094(9) Uani 1 d G . . H34 H 0.0026 0.6933 0.4659 0.113 Uiso 1 calc R . . C35 C 0.0145(5) 0.6432(9) 0.4202(3) 0.055(5) Uani 1 d G . . H35 H -0.0308 0.6645 0.4093 0.067 Uiso 1 calc R . . C36 C 0.0623(6) 0.5942(9) 0.4025(2) 0.053(5) Uani 1 d G . . H36 H 0.0488 0.5826 0.3798 0.064 Uiso 1 calc R . . C12 C 0.2341(8) 0.5605(10) 0.3881(3) 0.020(3) Uiso 1 d . . . C13 C 0.2359(9) 0.6621(12) 0.3879(4) 0.036(4) Uani 1 d . . . H13 H 0.2040 0.7056 0.3960 0.043 Uiso 1 calc R . . C14 C 0.2929(13) 0.6828(14) 0.3735(6) 0.086(8) Uani 1 d . . . H14 H 0.3152 0.7442 0.3758 0.103 Uiso 1 calc R . . C15 C 0.3222(11) 0.5983(13) 0.3522(5) 0.069(6) Uani 1 d . . . C16 C 0.3842(10) 0.5882(14) 0.3431(5) 0.049(5) Uani 1 d . . . C37 C 0.4178(6) 0.6900(6) 0.3329(3) 0.037(4) Uani 1 d G . . C38 C 0.3795(4) 0.7539(7) 0.3097(3) 0.040(4) Uani 1 d G . . H38 H 0.3317 0.7392 0.3000 0.048 Uiso 1 calc R . . C39 C 0.4127(5) 0.8396(7) 0.3010(2) 0.060(6) Uani 1 d G . . H39 H 0.3871 0.8823 0.2855 0.072 Uiso 1 calc R . . C40 C 0.4842(5) 0.8616(6) 0.3154(2) 0.023(3) Uiso 1 d G . . H40 H 0.5064 0.9190 0.3096 0.028 Uiso 1 calc R . . C41 C 0.5224(4) 0.7978(8) 0.3386(3) 0.091(8) Uani 1 d G . . H41 H 0.5703 0.8124 0.3483 0.109 Uiso 1 calc R . . C42 C 0.4893(6) 0.7120(7) 0.3473(2) 0.048(5) Uani 1 d G . . H42 H 0.5149 0.6693 0.3628 0.058 Uiso 1 calc R . . C17 C 0.4124(9) 0.5039(12) 0.3338(4) 0.034(4) Uani 1 d . . . C18 C 0.4731(9) 0.4993(12) 0.3126(3) 0.031(4) Uani 1 d . . . H18 H 0.4987 0.5524 0.3057 0.037 Uiso 1 calc R . . C19 C 0.4827(10) 0.4070(14) 0.3058(5) 0.069(6) Uani 1 d . . . H19 H 0.5126 0.3822 0.2913 0.083 Uiso 1 calc R . . C20 C 0.4365(10) 0.3489(14) 0.3256(5) 0.057(5) Uani 1 d . . . C21 C 0.4308(8) 0.2482(12) 0.3249(4) 0.030(4) Uani 1 d . . . C43 C 0.4876(6) 0.1897(8) 0.3089(3) 0.060(6) Uani 1 d G . . C44 C 0.4601(5) 0.1467(8) 0.2784(3) 0.041(4) Uani 1 d G . . H44 H 0.4108 0.1537 0.2696 0.050 Uiso 1 calc R . . C45 C 0.5063(7) 0.0931(8) 0.2613(2) 0.065(6) Uani 1 d G . . H45 H 0.4880 0.0643 0.2409 0.078 Uiso 1 calc R . . C46 C 0.5800(6) 0.0826(9) 0.2745(3) 0.059(5) Uani 1 d G . . H46 H 0.6110 0.0468 0.2630 0.071 Uiso 1 calc R . . C47 C 0.6075(5) 0.1257(10) 0.3049(3) 0.098(8) Uani 1 d G . . H47 H 0.6568 0.1187 0.3138 0.118 Uiso 1 calc R . . C48 C 0.5613(6) 0.1793(9) 0.3221(2) 0.054(5) Uani 1 d G . . H48 H 0.5797 0.2081 0.3425 0.065 Uiso 1 calc R . . C22 C 0.3867(9) 0.1889(12) 0.3437(4) 0.034(4) Uiso 1 d . . . C23 C 0.3854(9) 0.0851(12) 0.3437(4) 0.042(5) Uani 1 d . . . H23 H 0.4213 0.0429 0.3383 0.050 Uiso 1 calc R . . C24 C 0.3242(11) 0.0616(15) 0.3527(4) 0.067(6) Uani 1 d . . . H24 H 0.2975 0.0046 0.3469 0.081 Uiso 1 calc R . . N5 N 0.3899(4) 0.3804(8) 0.42076(16) 0.030(3) Uani 1 d G . . C49 C 0.3609(4) 0.3586(9) 0.4495(2) 0.066(6) Uani 1 d G . . H49 H 0.3128 0.3368 0.4479 0.079 Uiso 1 calc R . . C50 C 0.4040(5) 0.3692(10) 0.48060(17) 0.062(5) Uani 1 d G . . H50 H 0.3846 0.3546 0.4998 0.074 Uiso 1 calc R . . C51 C 0.4760(5) 0.4017(9) 0.48294(17) 0.035(4) Uani 1 d G . . C52 C 0.5050(4) 0.4235(8) 0.4542(2) 0.059(5) Uani 1 d G . . H52 H 0.5532 0.4453 0.4558 0.071 Uiso 1 calc R . . C53 C 0.4619(5) 0.4129(8) 0.42310(18) 0.059(5) Uani 1 d G . . H53 H 0.4813 0.4275 0.4039 0.070 Uiso 1 calc R . . Zn2 Zn 0.17921(10) 0.88896(16) 0.13090(5) 0.0430(7) Uani 1 d . . . N1' N 0.1031(7) 0.8504(9) 0.1620(3) 0.032(3) Uani 1 d . . . N2' N 0.1618(6) 1.0362(7) 0.1377(2) 0.012(3) Uiso 1 d . . . N3' N 0.2706(7) 0.9330(9) 0.1110(3) 0.033(3) Uani 1 d . . . N4' N 0.2151(7) 0.7477(10) 0.1365(3) 0.037(3) Uani 1 d . . . C5' C 0.1765(7) 0.6678(10) 0.1393(3) 0.011(3) Uiso 1 d . . . C6' C 0.1150(8) 0.6703(11) 0.1599(4) 0.028(4) Uani 1 d . . . C25' C 0.0794(7) 0.5776(8) 0.1673(3) 0.050(5) Uani 1 d G . . C26' C 0.1183(6) 0.5099(11) 0.1888(3) 0.087(7) Uani 1 d G . . H26' H 0.1670 0.5220 0.1977 0.105 Uiso 1 calc R . . C27' C 0.0842(9) 0.4243(10) 0.1971(3) 0.078(7) Uani 1 d G . . H27' H 0.1102 0.3791 0.2115 0.093 Uiso 1 calc R . . C28' C 0.0114(9) 0.4063(8) 0.1838(3) 0.132(11) Uani 1 d G . . H28' H -0.0113 0.3490 0.1893 0.159 Uiso 1 calc R . . C29' C -0.0274(6) 0.4739(11) 0.1622(3) 0.050(5) Uani 1 d G . . H29' H -0.0761 0.4619 0.1533 0.060 Uiso 1 calc R . . C30' C 0.0066(7) 0.5596(9) 0.1540(3) 0.070(6) Uani 1 d G . . H30' H -0.0193 0.6048 0.1395 0.084 Uiso 1 calc R . . C7' C 0.0822(9) 0.7613(13) 0.1695(4) 0.041(5) Uani 1 d . . . C8' C 0.0372(11) 0.7666(16) 0.1944(6) 0.080(7) Uani 1 d . . . H8' H 0.0227 0.7152 0.2069 0.095 Uiso 1 calc R . . C9' C 0.0193(9) 0.8642(13) 0.1961(4) 0.048(5) Uani 1 d . . . H9' H -0.0138 0.8908 0.2088 0.058 Uiso 1 calc R . . C10' C 0.0611(7) 0.9183(10) 0.1749(3) 0.026(4) Uiso 1 d . . . C11' C 0.0606(11) 1.0240(14) 0.1724(4) 0.053(5) Uani 1 d . . . C31' C 0.0156(6) 1.0784(8) 0.1956(3) 0.033(4) Uani 1 d G . . C32' C 0.0418(6) 1.1262(9) 0.2253(3) 0.073(6) Uani 1 d G . . H32' H 0.0910 1.1204 0.2346 0.088 Uiso 1 calc R . . C33' C -0.0053(9) 1.1824(9) 0.2411(3) 0.084(7) Uani 1 d G . . H33' H 0.0122 1.2143 0.2610 0.101 Uiso 1 calc R . . C34' C -0.0788(8) 1.1910(9) 0.2272(3) 0.085(7) Uani 1 d G . . H34' H -0.1104 1.2286 0.2378 0.102 Uiso 1 calc R . . C35' C -0.1051(5) 1.1432(10) 0.1975(4) 0.072(6) Uani 1 d G . . H35' H -0.1542 1.1490 0.1882 0.086 Uiso 1 calc R . . C36' C -0.0579(6) 1.0870(8) 0.1816(2) 0.059(5) Uani 1 d G . . H36' H -0.0755 1.0551 0.1617 0.071 Uiso 1 calc R . . C12' C 0.1139(11) 1.0762(14) 0.1585(5) 0.062(6) Uani 1 d . . . C13' C 0.1175(10) 1.1798(15) 0.1593(5) 0.074(6) Uani 1 d . . . H13' H 0.0932 1.2217 0.1720 0.089 Uiso 1 calc R . . C14' C 0.1653(8) 1.2071(9) 0.1367(3) 0.024(4) Uani 1 d . . . H14' H 0.1704 1.2666 0.1261 0.029 Uiso 1 calc R . . C15' C 0.2038(9) 1.1155(14) 0.1351(4) 0.047(5) Uani 1 d . . . C16' C 0.2589(11) 1.1117(14) 0.1135(5) 0.064(6) Uani 1 d . . . C37' C 0.2939(7) 1.2073(7) 0.1041(3) 0.058(5) Uani 1 d G . . C38' C 0.2682(6) 1.2574(9) 0.0748(3) 0.054(5) Uani 1 d G . . H38' H 0.2295 1.2318 0.0598 0.065 Uiso 1 calc R . . C39' C 0.3005(7) 1.3457(9) 0.0678(3) 0.084(7) Uani 1 d G . . H39' H 0.2833 1.3792 0.0482 0.101 Uiso 1 calc R . . C40' C 0.3583(7) 1.3839(7) 0.0901(3) 0.062(5) Uani 1 d G . . H40' H 0.3799 1.4430 0.0855 0.075 Uiso 1 calc R . . C41' C 0.3840(5) 1.3337(10) 0.1195(3) 0.065(6) Uani 1 d G . . H41' H 0.4227 1.3593 0.1344 0.077 Uiso 1 calc R . . C42' C 0.3517(7) 1.2454(9) 0.1265(3) 0.067(6) Uani 1 d G . . H42' H 0.3689 1.2119 0.1461 0.081 Uiso 1 calc R . . C17' C 0.2953(10) 1.0197(13) 0.1029(5) 0.046(5) Uani 1 d . . . C18' C 0.3563(10) 1.0220(13) 0.0852(4) 0.048(5) Uani 1 d . . . H18' H 0.3807 1.0758 0.0781 0.058 Uiso 1 calc R . . C19' C 0.3689(9) 0.9277(12) 0.0817(4) 0.041(4) Uani 1 d . . . H19' H 0.4082 0.9038 0.0723 0.050 Uiso 1 calc R . . C20' C 0.3163(9) 0.8653(14) 0.0939(4) 0.051(5) Uani 1 d . . . C21' C 0.3152(12) 0.7649(15) 0.0969(5) 0.066(6) Uani 1 d . . . C43' C 0.3667(7) 0.7111(9) 0.0792(4) 0.051(5) Uani 1 d G . . C44' C 0.3461(7) 0.6789(11) 0.0465(4) 0.141(12) Uani 1 d G . . H44' H 0.2988 0.6903 0.0356 0.169 Uiso 1 calc R . . C45' C 0.3963(11) 0.6295(11) 0.0304(3) 0.078(7) Uani 1 d G . . H45' H 0.3826 0.6080 0.0085 0.094 Uiso 1 calc R . . C46' C 0.4671(9) 0.6124(10) 0.0468(4) 0.091(8) Uani 1 d G . . H46' H 0.5007 0.5794 0.0360 0.109 Uiso 1 calc R . . C47' C 0.4876(6) 0.6447(12) 0.0794(5) 0.162(14) Uani 1 d G . . H47' H 0.5350 0.6333 0.0904 0.195 Uiso 1 calc R . . C48' C 0.4374(8) 0.6941(10) 0.0956(3) 0.077(7) Uani 1 d G . . H48' H 0.4512 0.7156 0.1174 0.092 Uiso 1 calc R . . C22' C 0.2678(12) 0.7120(17) 0.1179(5) 0.065(6) Uani 1 d . . . C23' C 0.2669(13) 0.6030(16) 0.1200(6) 0.085(7) Uani 1 d . . . H23' H 0.2998 0.5617 0.1116 0.102 Uiso 1 calc R . . C24' C 0.2120(9) 0.5725(12) 0.1356(4) 0.043(4) Uani 1 d . . . H24' H 0.2000 0.5099 0.1421 0.051 Uiso 1 calc R . . N5' N 0.1133(5) 0.8723(8) 0.07913(16) 0.057(4) Uani 1 d G . . C49' C 0.0425(5) 0.8350(8) 0.07657(19) 0.039(4) Uani 1 d G . . H49' H 0.0244 0.8149 0.0956 0.047 Uiso 1 calc R . . C50' C -0.0012(4) 0.8276(8) 0.0455(2) 0.048(5) Uani 1 d G . . H50' H -0.0486 0.8026 0.0438 0.057 Uiso 1 calc R . . C51' C 0.0258(5) 0.8575(8) 0.01705(18) 0.057(5) Uani 1 d G . . C52' C 0.0966(5) 0.8948(8) 0.01961(18) 0.039(4) Uani 1 d G . . H52' H 0.1146 0.9148 0.0006 0.047 Uiso 1 calc R . . C53' C 0.1403(4) 0.9022(8) 0.0506(2) 0.047(5) Uani 1 d G . . H53' H 0.1876 0.9272 0.0524 0.057 Uiso 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 0.0314(10) 0.0398(12) 0.0409(10) -0.0055(11) 0.0126(7) 0.0006(11) N1 0.046(9) 0.049(10) 0.075(11) -0.008(8) 0.041(8) 0.000(8) N2 0.041(8) 0.038(8) 0.020(7) -0.017(6) 0.005(6) 0.001(7) N3 0.042(8) 0.040(9) 0.027(7) -0.004(6) 0.002(6) 0.002(7) N4 0.055(11) 0.074(11) 0.021(9) -0.010(8) 0.008(8) 0.006(9) C5 0.035(10) 0.031(9) 0.016(8) 0.005(7) 0.005(7) -0.007(8) C6 0.031(11) 0.046(12) 0.046(12) 0.001(9) 0.018(9) -0.007(9) C25 0.036(11) 0.054(12) 0.058(13) 0.007(11) 0.016(10) 0.002(10) C26 0.10(2) 0.11(2) 0.11(2) 0.017(18) 0.026(18) -0.030(18) C27 0.11(2) 0.10(2) 0.097(18) 0.049(16) 0.055(16) 0.000(16) C28 0.103(17) 0.045(13) 0.14(2) -0.017(17) 0.082(16) -0.011(15) C29 0.070(13) 0.072(15) 0.051(12) -0.017(11) 0.024(10) -0.033(11) C30 0.062(14) 0.047(12) 0.083(16) -0.011(12) 0.030(13) -0.006(11) C7 0.020(9) 0.024(9) 0.044(11) 0.008(8) 0.004(8) -0.004(7) C8 0.053(13) 0.063(14) 0.084(15) -0.007(12) 0.036(12) -0.013(11) C9 0.058(14) 0.063(16) 0.13(2) -0.022(14) 0.030(14) -0.001(12) C10 0.025(8) 0.050(11) 0.020(8) -0.016(8) 0.007(6) 0.000(8) C31 0.059(13) 0.033(11) 0.076(16) -0.007(11) 0.024(12) -0.003(10) C32 0.080(15) 0.121(18) 0.042(13) -0.026(12) 0.027(11) 0.057(13) C33 0.17(4) 0.14(3) 0.15(3) -0.01(3) 0.00(3) 0.04(3) C34 0.061(16) 0.065(16) 0.17(3) -0.021(17) 0.052(17) 0.018(13) C35 0.059(12) 0.052(12) 0.067(13) -0.011(11) 0.048(11) 0.007(10) C36 0.059(12) 0.056(12) 0.047(11) -0.004(9) 0.019(10) 0.019(10) C13 0.032(10) 0.052(12) 0.031(10) -0.011(8) 0.028(8) 0.002(9) C14 0.10(2) 0.033(12) 0.11(2) -0.014(13) -0.028(16) 0.010(13) C15 0.083(15) 0.044(12) 0.086(16) 0.005(11) 0.031(13) 0.014(11) C16 0.044(12) 0.062(14) 0.040(12) -0.001(10) 0.005(10) 0.004(11) C37 0.025(10) 0.029(10) 0.060(12) 0.002(9) 0.016(9) -0.002(8) C38 0.041(11) 0.029(10) 0.046(11) 0.005(9) -0.006(8) 0.014(8) C39 0.105(17) 0.037(11) 0.050(12) 0.020(9) 0.053(12) 0.032(10) C41 0.057(16) 0.066(17) 0.15(2) -0.011(15) 0.000(15) -0.008(13) C42 0.075(14) 0.047(11) 0.019(10) 0.004(8) -0.004(9) -0.006(10) C17 0.051(12) 0.033(10) 0.022(10) 0.001(8) 0.023(9) -0.003(9) C18 0.050(11) 0.039(10) 0.007(8) 0.005(7) 0.014(8) -0.008(8) C19 0.059(13) 0.054(15) 0.101(15) -0.022(12) 0.036(12) 0.002(11) C20 0.042(11) 0.062(14) 0.069(14) -0.015(11) 0.011(10) 0.002(10) C21 0.014(9) 0.037(10) 0.042(10) -0.001(8) 0.011(8) 0.018(8) C43 0.077(16) 0.049(13) 0.056(14) -0.007(11) 0.014(12) -0.010(12) C44 0.043(10) 0.053(11) 0.035(10) -0.006(9) 0.027(9) 0.006(9) C45 0.093(17) 0.051(13) 0.055(13) -0.018(10) 0.027(13) 0.002(12) C46 0.049(14) 0.072(14) 0.061(13) -0.006(11) 0.022(10) -0.006(11) C47 0.055(14) 0.11(2) 0.13(2) 0.002(18) 0.038(15) 0.003(14) C48 0.052(12) 0.088(14) 0.025(10) -0.020(10) 0.014(9) 0.029(11) C23 0.038(11) 0.043(11) 0.049(12) -0.018(9) 0.020(9) -0.003(9) C24 0.075(16) 0.071(14) 0.055(13) -0.006(11) 0.008(12) 0.018(12) N5 0.027(7) 0.041(7) 0.023(6) -0.012(7) 0.006(5) -0.005(7) C49 0.028(10) 0.086(16) 0.087(14) 0.001(13) 0.018(10) 0.007(11) C50 0.026(9) 0.111(17) 0.050(11) 0.006(13) 0.013(8) -0.014(12) C51 0.023(9) 0.053(11) 0.027(8) 0.009(8) 0.005(6) -0.004(8) C52 0.028(10) 0.073(14) 0.077(14) -0.002(11) 0.004(10) -0.016(10) C53 0.055(12) 0.066(14) 0.057(12) 0.018(10) 0.014(10) -0.009(10) Zn2 0.0397(11) 0.0429(13) 0.0461(11) -0.0015(12) 0.0061(8) 0.0018(12) N1' 0.036(8) 0.031(9) 0.034(8) 0.001(6) 0.018(6) 0.000(6) N3' 0.030(8) 0.041(8) 0.026(7) -0.005(6) -0.005(6) 0.006(7) N4' 0.039(8) 0.058(9) 0.013(7) 0.006(7) 0.001(6) 0.013(7) C6' 0.034(10) 0.034(10) 0.019(9) 0.004(8) 0.009(8) 0.002(8) C25' 0.067(14) 0.047(12) 0.036(11) 0.014(9) 0.013(10) 0.012(10) C26' 0.102(19) 0.084(18) 0.081(17) -0.007(14) 0.029(15) -0.012(16) C27' 0.090(17) 0.047(14) 0.093(17) 0.013(12) 0.003(14) 0.011(13) C28' 0.15(3) 0.10(3) 0.15(3) -0.03(2) 0.04(2) 0.00(2) C29' 0.065(13) 0.068(13) 0.021(10) -0.005(9) 0.021(9) -0.001(11) C30' 0.052(14) 0.061(14) 0.098(17) 0.014(13) 0.015(12) 0.007(12) C7' 0.037(11) 0.040(11) 0.045(12) 0.000(9) 0.007(9) 0.003(9) C8' 0.061(15) 0.062(16) 0.110(19) 0.023(14) -0.003(14) 0.020(12) C9' 0.051(10) 0.060(13) 0.038(10) 0.001(10) 0.019(8) 0.006(10) C11' 0.077(14) 0.067(13) 0.016(10) -0.004(9) 0.005(10) -0.010(11) C31' 0.036(10) 0.033(9) 0.038(10) 0.000(8) 0.030(8) 0.007(8) C32' 0.080(16) 0.040(13) 0.097(17) -0.014(12) 0.007(13) 0.007(11) C33' 0.091(18) 0.068(15) 0.10(2) 0.005(13) 0.033(16) 0.007(15) C34' 0.14(2) 0.066(16) 0.060(16) -0.020(13) 0.047(15) 0.003(16) C35' 0.047(13) 0.058(14) 0.109(18) -0.017(13) 0.010(12) 0.013(11) C36' 0.046(13) 0.050(13) 0.084(14) -0.017(11) 0.017(11) -0.001(10) C12' 0.069(15) 0.039(13) 0.086(17) -0.028(11) 0.038(13) -0.007(11) C13' 0.043(13) 0.065(15) 0.120(19) -0.024(13) 0.026(13) 0.006(11) C14' 0.047(10) 0.004(7) 0.021(9) 0.001(6) 0.003(8) 0.000(7) C15' 0.026(10) 0.078(14) 0.038(12) -0.007(10) 0.004(9) -0.009(10) C16' 0.066(14) 0.039(13) 0.083(16) 0.000(11) -0.007(12) 0.008(11) C37' 0.074(15) 0.043(12) 0.062(15) 0.000(11) 0.030(12) -0.001(11) C38' 0.058(12) 0.068(13) 0.039(12) 0.002(11) 0.016(10) -0.014(11) C39' 0.069(15) 0.081(18) 0.104(17) 0.030(14) 0.021(13) 0.003(13) C40' 0.064(12) 0.065(12) 0.071(12) 0.003(13) 0.050(10) -0.007(13) C41' 0.048(12) 0.078(15) 0.067(14) 0.001(12) 0.007(11) -0.008(11) C42' 0.051(13) 0.064(14) 0.090(16) -0.011(12) 0.023(12) -0.019(11) C17' 0.038(12) 0.038(11) 0.063(14) 0.007(10) 0.009(10) -0.005(9) C18' 0.057(13) 0.043(12) 0.052(13) -0.005(10) 0.037(11) -0.003(10) C19' 0.048(11) 0.041(11) 0.043(10) 0.004(8) 0.031(8) 0.004(9) C20' 0.039(10) 0.047(12) 0.070(12) 0.003(11) 0.017(9) 0.010(10) C21' 0.076(16) 0.059(14) 0.063(15) -0.006(12) 0.014(12) 0.024(12) C43' 0.045(13) 0.040(11) 0.070(14) 0.000(10) 0.018(11) 0.017(9) C44' 0.13(3) 0.10(2) 0.18(3) -0.04(2) -0.02(2) 0.01(2) C45' 0.104(18) 0.077(16) 0.059(14) -0.025(12) 0.032(13) 0.022(14) C46' 0.11(2) 0.081(18) 0.094(19) -0.008(15) 0.051(16) 0.007(16) C47' 0.07(2) 0.09(2) 0.33(5) 0.00(3) 0.04(3) 0.027(18) C48' 0.062(15) 0.091(17) 0.074(16) 0.001(13) 0.002(13) 0.034(14) C22' 0.065(15) 0.107(19) 0.021(12) -0.011(12) -0.001(11) 0.002(13) C23' 0.100(19) 0.053(15) 0.096(19) -0.023(13) -0.002(15) 0.031(14) C24' 0.037(10) 0.039(10) 0.061(12) 0.012(9) 0.034(9) 0.010(9) N5' 0.039(8) 0.057(10) 0.068(10) -0.002(9) -0.013(7) 0.010(9) C49' 0.027(10) 0.048(10) 0.041(11) -0.001(8) 0.001(8) 0.010(8) C50' 0.051(12) 0.061(12) 0.033(11) -0.005(9) 0.012(9) -0.011(9) C51' 0.072(13) 0.051(13) 0.044(11) -0.001(9) 0.000(9) 0.002(10) C52' 0.034(9) 0.051(11) 0.032(9) 0.001(9) 0.001(7) 0.002(9) C53' 0.063(11) 0.059(13) 0.019(9) 0.003(9) 0.005(8) -0.014(10) _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 N3 2.024(14) . ? Zn1 N2 2.077(14) . ? Zn1 N1 2.092(16) . ? Zn1 N4 2.132(16) . ? Zn1 N5 2.170(7) . ? N1 C10 1.32(2) . ? N1 C7 1.48(2) . ? N2 C12 1.40(2) . ? N2 C15 1.55(3) . ? N3 C20 1.38(2) . ? N3 C17 1.39(2) . ? N4 C22 1.28(2) . ? N4 C5 1.56(2) . ? C5 C6 1.38(2) . ? C5 C24 1.57(3) . ? C6 C7 1.29(2) . ? C6 C25 1.57(2) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C7 C8 1.50(3) . ? C8 C9 1.41(3) . ? C9 C10 1.46(3) . ? C10 C11 1.38(2) . ? C11 C12 1.43(2) . ? C11 C31 1.51(2) . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C12 C13 1.38(2) . ? C13 C14 1.31(3) . ? C14 C15 1.58(3) . ? C15 C16 1.26(3) . ? C16 C17 1.34(3) . ? C16 C37 1.60(2) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C17 C18 1.52(2) . ? C18 C19 1.31(3) . ? C19 C20 1.49(3) . ? C20 C21 1.38(3) . ? C21 C22 1.45(2) . ? C21 C43 1.54(2) . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C22 C23 1.41(2) . ? C23 C24 1.28(3) . ? N5 C49 1.3900 . ? N5 C53 1.3900 . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C51 C51 1.523(14) 2_656 ? C52 C53 1.3900 . ? Zn2 N4' 2.034(14) . ? Zn2 N2' 2.056(12) . ? Zn2 N3' 2.069(14) . ? Zn2 N1' 2.096(13) . ? Zn2 N5' 2.270(7) . ? N1' C7' 1.32(2) . ? N1' C10' 1.363(18) . ? N2' C15' 1.34(2) . ? N2' C12' 1.42(2) . ? N3' C17' 1.33(2) . ? N3' C20' 1.49(2) . ? N4' C5' 1.32(2) . ? N4' C22' 1.41(3) . ? C5' C24' 1.47(3) . ? C5' C6' 1.51(3) . ? C6' C25' 1.474(18) . ? C6' C7' 1.46(2) . ? C25' C26' 1.3900 . ? C25' C30' 1.3900 . ? C26' C27' 1.3900 . ? C27' C28' 1.3900 . ? C28' C29' 1.3900 . ? C29' C30' 1.3900 . ? C7' C8' 1.40(3) . ? C8' C9' 1.37(3) . ? C9' C10' 1.45(2) . ? C10' C11' 1.44(2) . ? C11' C12' 1.40(3) . ? C11' C31' 1.54(2) . ? C31' C32' 1.3900 . ? C31' C36' 1.3900 . ? C32' C33' 1.3900 . ? C33' C34' 1.3900 . ? C34' C35' 1.3900 . ? C35' C36' 1.3900 . ? C12' C13' 1.41(3) . ? C13' C14' 1.42(2) . ? C14' C15' 1.44(2) . ? C15' C16' 1.45(3) . ? C16' C37' 1.53(2) . ? C16' C17' 1.52(3) . ? C37' C38' 1.3900 . ? C37' C42' 1.3900 . ? C38' C39' 1.3900 . ? C39' C40' 1.3900 . ? C40' C41' 1.3900 . ? C41' C42' 1.3900 . ? C17' C18' 1.43(2) . ? C18' C19' 1.32(2) . ? C19' C20' 1.43(2) . ? C20' C21' 1.37(3) . ? C21' C22' 1.50(3) . ? C21' C43' 1.47(2) . ? C43' C44' 1.3900 . ? C43' C48' 1.3900 . ? C44' C45' 1.3900 . ? C45' C46' 1.3900 . ? C46' C47' 1.3900 . ? C47' C48' 1.3900 . ? C22' C23' 1.49(3) . ? C23' C24' 1.34(3) . ? N5' C49' 1.3900 . ? N5' C53' 1.3900 . ? C49' C50' 1.3900 . ? C50' C51' 1.3900 . ? C51' C52' 1.3900 . ? C51' C51' 1.553(13) 2 ? C52' C53' 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 N3 Zn1 N2 89.4(6) . . ? N3 Zn1 N1 163.9(6) . . ? N2 Zn1 N1 87.4(6) . . ? N3 Zn1 N4 85.4(6) . . ? N2 Zn1 N4 159.1(6) . . ? N1 Zn1 N4 92.1(6) . . ? N3 Zn1 N5 98.2(5) . . ? N2 Zn1 N5 92.7(5) . . ? N1 Zn1 N5 97.7(5) . . ? N4 Zn1 N5 108.0(5) . . ? C10 N1 C7 111.8(15) . . ? C10 N1 Zn1 126.4(13) . . ? C7 N1 Zn1 119.2(12) . . ? C12 N2 C15 109.0(16) . . ? C12 N2 Zn1 128.2(11) . . ? C15 N2 Zn1 121.8(14) . . ? C20 N3 C17 104.6(15) . . ? C20 N3 Zn1 128.7(13) . . ? C17 N3 Zn1 125.8(12) . . ? C22 N4 C5 103.2(15) . . ? C22 N4 Zn1 127.2(14) . . ? C5 N4 Zn1 112.9(11) . . ? C6 C5 C24 128.4(17) . . ? C6 C5 N4 122.0(16) . . ? C24 C5 N4 92.8(14) . . ? C7 C6 C5 130.2(18) . . ? C7 C6 C25 114.8(16) . . ? C5 C6 C25 114.2(16) . . ? C26 C25 C30 120.0 . . ? C26 C25 C6 119.1(13) . . ? C30 C25 C6 120.8(13) . . ? C27 C26 C25 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C25 120.0 . . ? C6 C7 N1 127.5(17) . . ? C6 C7 C8 132.6(18) . . ? N1 C7 C8 99.9(16) . . ? C9 C8 C7 113(2) . . ? C8 C9 C10 103(2) . . ? N1 C10 C11 128.6(17) . . ? N1 C10 C9 112.3(17) . . ? C11 C10 C9 118.6(18) . . ? C10 C11 C12 125.1(16) . . ? C10 C11 C31 121.6(15) . . ? C12 C11 C31 112.8(14) . . ? C32 C31 C36 120.0 . . ? C32 C31 C11 118.5(12) . . ? C36 C31 C11 121.3(12) . . ? C31 C32 C33 120.0 . . ? C32 C33 C34 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? C13 C12 N2 112.2(16) . . ? C13 C12 C11 125.2(16) . . ? N2 C12 C11 122.6(14) . . ? C14 C13 C12 104(2) . . ? C13 C14 C15 117(2) . . ? C16 C15 N2 121(2) . . ? C16 C15 C14 130(2) . . ? N2 C15 C14 90.3(19) . . ? C15 C16 C17 126(2) . . ? C15 C16 C37 113(2) . . ? C17 C16 C37 119.1(18) . . ? C38 C37 C42 120.0 . . ? C38 C37 C16 122.7(11) . . ? C42 C37 C16 117.3(11) . . ? C39 C38 C37 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C40 C41 C42 120.0 . . ? C41 C42 C37 120.0 . . ? C16 C17 N3 127.4(18) . . ? C16 C17 C18 123.3(18) . . ? N3 C17 C18 109.0(16) . . ? C19 C18 C17 107.2(18) . . ? C18 C19 C20 107(2) . . ? C21 C20 N3 124.2(19) . . ? C21 C20 C19 124(2) . . ? N3 C20 C19 111.3(18) . . ? C20 C21 C22 126.3(18) . . ? C20 C21 C43 118.0(16) . . ? C22 C21 C43 114.3(15) . . ? C44 C43 C48 120.0 . . ? C44 C43 C21 114.5(11) . . ? C48 C43 C21 125.5(11) . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C47 C48 C43 120.0 . . ? N4 C22 C23 113.7(18) . . ? N4 C22 C21 118.5(17) . . ? C23 C22 C21 124.6(18) . . ? C24 C23 C22 105(2) . . ? C23 C24 C5 107.3(19) . . ? C49 N5 C53 120.0 . . ? C49 N5 Zn1 120.1(6) . . ? C53 N5 Zn1 119.8(6) . . ? N5 C49 C50 120.0 . . ? C51 C50 C49 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 C51 118.5(14) . 2_656 ? C52 C51 C51 121.2(14) . 2_656 ? C53 C52 C51 120.0 . . ? C52 C53 N5 120.0 . . ? N4' Zn2 N2' 164.0(5) . . ? N4' Zn2 N3' 92.7(6) . . ? N2' Zn2 N3' 85.6(5) . . ? N4' Zn2 N1' 86.2(5) . . ? N2' Zn2 N1' 91.7(5) . . ? N3' Zn2 N1' 166.3(5) . . ? N4' Zn2 N5' 97.3(5) . . ? N2' Zn2 N5' 98.6(4) . . ? N3' Zn2 N5' 91.1(4) . . ? N1' Zn2 N5' 102.6(4) . . ? C7' N1' C10' 109.2(13) . . ? C7' N1' Zn2 128.1(11) . . ? C10' N1' Zn2 122.4(10) . . ? C15' N2' C12' 99.2(14) . . ? C15' N2' Zn2 132.0(11) . . ? C12' N2' Zn2 125.3(12) . . ? C17' N3' C20' 101.1(15) . . ? C17' N3' Zn2 133.5(12) . . ? C20' N3' Zn2 123.9(11) . . ? C5' N4' C22' 101.0(17) . . ? C5' N4' Zn2 128.3(14) . . ? C22' N4' Zn2 120.5(13) . . ? N4' C5' C24' 117.6(18) . . ? N4' C5' C6' 119.5(18) . . ? C24' C5' C6' 117.5(17) . . ? C25' C6' C7' 117.2(14) . . ? C25' C6' C5' 119.3(15) . . ? C7' C6' C5' 123.1(15) . . ? C26' C25' C30' 120.0 . . ? C26' C25' C6' 119.5(12) . . ? C30' C25' C6' 120.4(12) . . ? C25' C26' C27' 120.0 . . ? C28' C27' C26' 120.0 . . ? C27' C28' C29' 120.0 . . ? C28' C29' C30' 120.0 . . ? C29' C30' C25' 120.0 . . ? N1' C7' C8' 110.2(17) . . ? N1' C7' C6' 124.6(16) . . ? C8' C7' C6' 123.5(18) . . ? C9' C8' C7' 105(2) . . ? C8' C9' C10' 107.8(18) . . ? N1' C10' C9' 105.8(14) . . ? N1' C10' C11' 130.4(15) . . ? C9' C10' C11' 123.5(16) . . ? C12' C11' C10' 122.4(18) . . ? C12' C11' C31' 118.8(17) . . ? C10' C11' C31' 115.8(15) . . ? C32' C31' C36' 120.0 . . ? C32' C31' C11' 127.4(11) . . ? C36' C31' C11' 112.1(11) . . ? C33' C32' C31' 120.0 . . ? C32' C33' C34' 120.0 . . ? C33' C34' C35' 120.0 . . ? C36' C35' C34' 120.0 . . ? C35' C36' C31' 120.0 . . ? C11' C12' C13' 122(2) . . ? C11' C12' N2' 125.8(19) . . ? C13' C12' N2' 111.2(19) . . ? C12' C13' C14' 106.3(19) . . ? C13' C14' C15' 99.4(15) . . ? N2' C15' C16' 119.2(17) . . ? N2' C15' C14' 113.4(15) . . ? C16' C15' C14' 117.2(17) . . ? C15' C16' C37' 119.1(17) . . ? C15' C16' C17' 126.0(18) . . ? C37' C16' C17' 114.2(16) . . ? C38' C37' C42' 120.0 . . ? C38' C37' C16' 122.1(12) . . ? C42' C37' C16' 117.9(12) . . ? C37' C38' C39' 120.0 . . ? C40' C39' C38' 120.0 . . ? C39' C40' C41' 120.0 . . ? C42' C41' C40' 120.0 . . ? C41' C42' C37' 120.0 . . ? N3' C17' C18' 118.3(17) . . ? N3' C17' C16' 118.7(17) . . ? C18' C17' C16' 123.0(18) . . ? C19' C18' C17' 101.6(18) . . ? C18' C19' C20' 113.5(18) . . ? C21' C20' C19' 129.8(19) . . ? C21' C20' N3' 123.7(17) . . ? C19' C20' N3' 104.9(15) . . ? C20' C21' C22' 123(2) . . ? C20' C21' C43' 115.5(18) . . ? C22' C21' C43' 121.2(18) . . ? C44' C43' C48' 120.0 . . ? C44' C43' C21' 121.4(15) . . ? C48' C43' C21' 118.6(15) . . ? C43' C44' C45' 120.0 . . ? C46' C45' C44' 120.0 . . ? C45' C46' C47' 120.0 . . ? C46' C47' C48' 120.0 . . ? C47' C48' C43' 120.0 . . ? N4' C22' C23' 107(2) . . ? N4' C22' C21' 131(2) . . ? C23' C22' C21' 122(2) . . ? C24' C23' C22' 111(2) . . ? C23' C24' C5' 99.0(18) . . ? C49' N5' C53' 120.0 . . ? C49' N5' Zn2 117.9(5) . . ? C53' N5' Zn2 122.1(5) . . ? C50' C49' N5' 120.0 . . ? C49' C50' C51' 120.0 . . ? C50' C51' C52' 120.0 . . ? C50' C51' C51' 119.4(13) . 2 ? C52' C51' C51' 120.3(12) . 2 ? C53' C52' C51' 120.0 . . ? C52' C53' N5' 120.0 . . ? _diffrn_measured_fraction_theta_max 0.498 _diffrn_reflns_theta_full 22.29 _diffrn_measured_fraction_theta_full 0.498 _refine_diff_density_max 0.491 _refine_diff_density_min -0.591 _refine_diff_density_rms 0.090 #===END data_002das2 #ANISO HOST USING BYPASS FOR V _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H79 N13 O6 Zn2' _chemical_formula_weight 1881.66 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' 'Zn' 'Zn' 0.2839 1.4301 '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' 'N' 'N' 0.0061 0.0033 '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' _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 18.52(3) _cell_length_b 13.474(11) _cell_length_c 40.290(11) _cell_angle_alpha 90.00 _cell_angle_beta 99.76(6) _cell_angle_gamma 90.00 _cell_volume 9911(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 11 _exptl_crystal_description PLATE _exptl_crystal_colour 'WINE RED ' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3896 _exptl_absorpt_coefficient_mu 0.547 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type MoK/a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CAD-4 _diffrn_measurement_method 'OMEGE-TWO THETA' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 1Hr _diffrn_standards_decay_% ? _diffrn_reflns_number 6784 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0597 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 22.44 _reflns_number_total 6784 _reflns_number_gt 4369 _reflns_threshold_expression >2sigma(I) _computing_data_collection CAD4-PC _computing_cell_refinement CAD4-PC _computing_data_reduction NRCVAX _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTON _computing_publication_material ? _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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(5) _refine_ls_number_reflns 6784 _refine_ls_number_parameters 856 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0799 _refine_ls_wR_factor_ref 0.2400 _refine_ls_wR_factor_gt 0.2256 _refine_ls_goodness_of_fit_ref 1.577 _refine_ls_restrained_S_all 1.577 _refine_ls_shift/su_max 0.565 _refine_ls_shift/su_mean 0.124 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.31517(8) 0.11514(10) 0.37095(3) 0.0384(5) Uani 1 d . . . N5 N 0.3859(3) 0.0958(6) 0.42003(13) 0.037(2) Uani 1 d G . . C45 C 0.4549(4) 0.0532(6) 0.42266(15) 0.045(3) Uani 1 d G . . H45 H 0.4709 0.0288 0.4035 0.054 Uiso 1 calc R . . C46 C 0.5001(3) 0.0468(6) 0.45386(19) 0.054(4) Uani 1 d G . . H46 H 0.5463 0.0182 0.4556 0.064 Uiso 1 calc R . . C47 C 0.4763(4) 0.0832(6) 0.48243(14) 0.037(3) Uani 1 d G . . C48 C 0.4073(4) 0.1259(6) 0.47980(14) 0.050(4) Uani 1 d G . . H48 H 0.3913 0.1502 0.4989 0.061 Uiso 1 calc R . . C49 C 0.3621(3) 0.1322(6) 0.44860(17) 0.043(3) Uani 1 d G . . H49 H 0.3159 0.1608 0.4468 0.052 Uiso 1 calc R . . N1 N 0.3931(4) 0.0771(6) 0.3390(2) 0.021(2) Uiso 1 d . . . N2 N 0.2761(6) -0.0208(10) 0.3707(3) 0.059(3) Uani 1 d . . . N3 N 0.2205(6) 0.1585(8) 0.3913(3) 0.047(3) Uani 1 d . . . N4 N 0.3353(6) 0.2636(8) 0.3600(3) 0.046(3) Uani 1 d . . . C1 C 0.4301(7) 0.1445(9) 0.3232(3) 0.043(3) Uani 1 d . . . C2 C 0.4765(10) 0.0863(11) 0.3026(4) 0.069(5) Uani 1 d . . . H2 H 0.5060 0.1124 0.2882 0.083 Uiso 1 calc R . . C3 C 0.4671(11) -0.0089(13) 0.3088(4) 0.080(5) Uani 1 d . . . H3 H 0.4891 -0.0616 0.2995 0.096 Uiso 1 calc R . . C4 C 0.4177(7) -0.0173(9) 0.3323(3) 0.038(3) Uani 1 d . . . C5 C 0.3843(6) -0.1035(8) 0.3412(3) 0.025(3) Uani 1 d . . . C21 C 0.4183(4) -0.1974(5) 0.3323(2) 0.046(3) Uani 1 d G . . C22 C 0.3765(4) -0.2670(6) 0.3120(2) 0.043(3) Uani 1 d G . . H22 H 0.3274 -0.2542 0.3037 0.051 Uiso 1 calc R . . C23 C 0.4081(5) -0.3555(6) 0.3041(2) 0.077(5) Uani 1 d G . . H23 H 0.3801 -0.4020 0.2905 0.093 Uiso 1 calc R . . C24 C 0.4815(5) -0.3746(5) 0.3165(2) 0.053(4) Uani 1 d G . . H24 H 0.5026 -0.4338 0.3112 0.063 Uiso 1 calc R . . C25 C 0.5232(4) -0.3051(6) 0.3368(2) 0.051(4) Uani 1 d G . . H25 H 0.5723 -0.3178 0.3451 0.061 Uiso 1 calc R . . C26 C 0.4916(4) -0.2165(6) 0.3447(2) 0.063(4) Uani 1 d G . . H26 H 0.5196 -0.1700 0.3583 0.075 Uiso 1 calc R . . C6 C 0.3212(8) -0.1105(11) 0.3594(4) 0.058(4) Uani 1 d . . . C7 C 0.2906(7) -0.2009(10) 0.3676(3) 0.041(3) Uani 1 d . . . H7 H 0.3043 -0.2643 0.3620 0.049 Uiso 1 calc R . . C8 C 0.2349(11) -0.1763(14) 0.3861(5) 0.093(6) Uani 1 d . . . H8 H 0.2078 -0.2211 0.3965 0.111 Uiso 1 calc R . . C9 C 0.2272(6) -0.0683(8) 0.3863(3) 0.031(3) Uani 1 d . . . C10 C 0.1761(8) -0.0111(10) 0.4026(3) 0.052(4) Uani 1 d . . . C27 C 0.1272(5) -0.0669(7) 0.4208(2) 0.051(4) Uani 1 d G . . C28 C 0.0573(5) -0.0912(7) 0.4043(2) 0.054(4) Uani 1 d G . . H28 H 0.0427 -0.0738 0.3818 0.064 Uiso 1 calc R . . C29 C 0.0093(5) -0.1414(8) 0.4214(3) 0.100(7) Uani 1 d G . . H29 H -0.0375 -0.1577 0.4103 0.120 Uiso 1 calc R . . C30 C 0.0311(6) -0.1673(8) 0.4550(3) 0.077(5) Uani 1 d G . . H30 H -0.0010 -0.2009 0.4664 0.092 Uiso 1 calc R . . C31 C 0.1010(7) -0.1431(9) 0.4715(2) 0.098(7) Uani 1 d G . . H31 H 0.1156 -0.1604 0.4939 0.118 Uiso 1 calc R . . C32 C 0.1490(5) -0.0928(8) 0.4544(2) 0.095(7) Uani 1 d G . . H32 H 0.1958 -0.0766 0.4654 0.114 Uiso 1 calc R . . C11 C 0.1758(7) 0.0912(10) 0.4043(3) 0.040(3) Uani 1 d . . . C12 C 0.1312(9) 0.1480(10) 0.4219(4) 0.061(4) Uani 1 d . . . H12 H 0.0982 0.1227 0.4347 0.073 Uiso 1 calc R . . C13 C 0.1445(11) 0.2498(15) 0.4169(5) 0.092(6) Uani 1 d . . . H13 H 0.1223 0.3035 0.4257 0.110 Uiso 1 calc R . . C14 C 0.1970(8) 0.2532(9) 0.3965(3) 0.041(3) Uani 1 d . . . C15 C 0.2341(7) 0.3402(9) 0.3894(3) 0.037(3) Uani 1 d . . . C33 C 0.2017(5) 0.4341(6) 0.3966(2) 0.050(4) Uani 1 d G . . C34 C 0.1479(6) 0.4801(8) 0.3735(2) 0.089(6) Uani 1 d G . . H34 H 0.1324 0.4514 0.3525 0.107 Uiso 1 calc R . . C35 C 0.1172(6) 0.5690(8) 0.3817(3) 0.095(7) Uani 1 d G . . H35 H 0.0812 0.5998 0.3662 0.114 Uiso 1 calc R . . C36 C 0.1403(7) 0.6119(6) 0.4131(4) 0.117(9) Uani 1 d G . . H36 H 0.1198 0.6714 0.4186 0.140 Uiso 1 calc R . . C37 C 0.1941(7) 0.5659(8) 0.4362(3) 0.082(6) Uani 1 d G . . H37 H 0.2096 0.5946 0.4572 0.098 Uiso 1 calc R . . C38 C 0.2248(5) 0.4770(7) 0.4280(2) 0.065(4) Uani 1 d G . . H38 H 0.2608 0.4462 0.4435 0.078 Uiso 1 calc R . . C16 C 0.2924(8) 0.3442(9) 0.3681(3) 0.043(4) Uani 1 d . . . C17 C 0.3214(9) 0.4339(10) 0.3584(4) 0.058(4) Uani 1 d . . . H17 H 0.3094 0.4983 0.3637 0.069 Uiso 1 calc R . . C18 C 0.3720(11) 0.4034(13) 0.3391(4) 0.083(6) Uani 1 d . . . H18 H 0.3995 0.4434 0.3272 0.099 Uiso 1 calc R . . C19 C 0.3735(8) 0.3043(10) 0.3411(4) 0.050(4) Uani 1 d . . . C20 C 0.4240(9) 0.2445(11) 0.3238(4) 0.062(4) Uani 1 d . . . C39 C 0.4767(5) 0.3051(6) 0.3063(2) 0.045(3) Uani 1 d G . . C40 C 0.5499(5) 0.3191(7) 0.32016(19) 0.070(5) Uani 1 d G . . H40 H 0.5688 0.2909 0.3409 0.084 Uiso 1 calc R . . C41 C 0.5949(4) 0.3751(7) 0.3031(2) 0.052(4) Uani 1 d G . . H41 H 0.6439 0.3844 0.3124 0.062 Uiso 1 calc R . . C42 C 0.5666(5) 0.4171(7) 0.2721(2) 0.083(6) Uani 1 d G . . H42 H 0.5967 0.4546 0.2607 0.099 Uiso 1 calc R . . C43 C 0.4933(6) 0.4032(7) 0.25820(19) 0.062(4) Uani 1 d G . . H43 H 0.4744 0.4313 0.2375 0.074 Uiso 1 calc R . . C44 C 0.4484(4) 0.3472(7) 0.2753(2) 0.076(5) Uani 1 d G . . H44 H 0.3994 0.3378 0.2660 0.091 Uiso 1 calc R . . Zn2 Zn 0.18298(8) 0.58622(11) 0.12895(4) 0.0423(6) Uani 1 d . . . N5' N 0.1139(3) 0.5969(5) 0.07895(14) 0.036(2) Uani 1 d G . . C45' C 0.1417(3) 0.5783(6) 0.04962(18) 0.053(4) Uani 1 d G . . H45' H 0.1893 0.5549 0.0509 0.064 Uiso 1 calc R . . C46' C 0.0984(4) 0.5947(6) 0.01840(14) 0.042(3) Uani 1 d G . . H46' H 0.1170 0.5822 -0.0012 0.051 Uiso 1 calc R . . C47' C 0.0272(4) 0.6297(6) 0.01652(14) 0.039(3) Uani 1 d G . . C48' C -0.0006(3) 0.6483(7) 0.04584(18) 0.043(3) Uani 1 d G . . H48' H -0.0482 0.6717 0.0446 0.051 Uiso 1 calc R . . C49' C 0.0427(4) 0.6319(6) 0.07706(14) 0.055(4) Uani 1 d G . . H49' H 0.0241 0.6444 0.0967 0.066 Uiso 1 calc R . . N1' N 0.1743(5) 0.4430(7) 0.1431(2) 0.036(3) Uani 1 d . . . N2' N 0.2760(5) 0.5503(7) 0.1102(2) 0.027(2) Uani 1 d . . . N3' N 0.2152(4) 0.7373(6) 0.1304(2) 0.018(2) Uani 1 d . . . N4' N 0.1077(7) 0.6233(9) 0.1592(3) 0.061(3) Uani 1 d . . . C1' C 0.1141(7) 0.4074(9) 0.1597(3) 0.038(3) Uani 1 d . . . C2' C 0.1215(7) 0.2941(8) 0.1574(3) 0.037(3) Uani 1 d . . . H2' H 0.0922 0.2485 0.1663 0.044 Uiso 1 calc R . . C3' C 0.1752(8) 0.2707(10) 0.1413(4) 0.058(4) Uani 1 d . . . H3' H 0.1903 0.2064 0.1377 0.069 Uiso 1 calc R . . C4' C 0.2084(7) 0.3636(9) 0.1294(3) 0.042(3) Uani 1 d . . . C5' C 0.2644(9) 0.3702(10) 0.1138(3) 0.054(4) Uani 1 d . . . C21' C 0.2999(5) 0.2696(6) 0.1039(3) 0.053(4) Uani 1 d G . . C22' C 0.3552(5) 0.2270(7) 0.1272(2) 0.044(3) Uani 1 d G . . H22' H 0.3713 0.2584 0.1477 0.053 Uiso 1 calc R . . C23' C 0.3864(5) 0.1375(7) 0.1199(3) 0.076(5) Uani 1 d G . . H23' H 0.4234 0.1091 0.1355 0.091 Uiso 1 calc R . . C24' C 0.3623(6) 0.0906(6) 0.0893(3) 0.065(5) Uani 1 d G . . H24' H 0.3832 0.0307 0.0844 0.078 Uiso 1 calc R . . C25' C 0.3071(7) 0.1332(8) 0.0660(2) 0.109(8) Uani 1 d G . . H25' H 0.2910 0.1018 0.0455 0.131 Uiso 1 calc R . . C26' C 0.2759(5) 0.2227(8) 0.0733(2) 0.095(6) Uani 1 d G . . H26' H 0.2389 0.2511 0.0577 0.114 Uiso 1 calc R . . C6' C 0.2948(7) 0.4568(9) 0.1015(3) 0.038(3) Uani 1 d . . . C7' C 0.3570(7) 0.4614(8) 0.0836(3) 0.034(3) Uani 1 d . . . H7' H 0.3811 0.4069 0.0765 0.041 Uiso 1 calc R . . C8' C 0.3734(9) 0.5548(11) 0.0793(4) 0.057(4) Uani 1 d . . . H8' H 0.4099 0.5800 0.0684 0.069 Uiso 1 calc R . . C9' C 0.3204(7) 0.6107(9) 0.0957(3) 0.044(3) Uani 1 d . . . C10' C 0.3164(8) 0.7153(9) 0.0978(3) 0.045(3) Uani 1 d . . . C27' C 0.3745(6) 0.7703(7) 0.0803(2) 0.062(4) Uani 1 d G . . C28' C 0.4443(6) 0.7917(8) 0.0975(2) 0.079(5) Uani 1 d G . . H28' H 0.4579 0.7720 0.1198 0.095 Uiso 1 calc R . . C29' C 0.4937(5) 0.8426(8) 0.0814(3) 0.075(5) Uani 1 d G . . H29' H 0.5404 0.8569 0.0929 0.090 Uiso 1 calc R . . C30' C 0.4734(6) 0.8721(8) 0.0481(3) 0.089(6) Uani 1 d G . . H30' H 0.5065 0.9061 0.0373 0.107 Uiso 1 calc R . . C31' C 0.4036(7) 0.8507(8) 0.0308(2) 0.085(6) Uani 1 d G . . H31' H 0.3900 0.8704 0.0085 0.102 Uiso 1 calc R . . C32' C 0.3542(5) 0.7997(8) 0.0469(2) 0.068(4) Uani 1 d G . . H32' H 0.3075 0.7854 0.0354 0.082 Uiso 1 calc R . . C11' C 0.2672(10) 0.7699(11) 0.1135(4) 0.070(5) Uani 1 d . . . C12' C 0.2688(7) 0.8748(9) 0.1146(3) 0.035(3) Uani 1 d . . . H12' H 0.3013 0.9160 0.1059 0.042 Uiso 1 calc R . . C13' C 0.2202(10) 0.9005(10) 0.1289(4) 0.071(5) Uani 1 d . . . H13' H 0.2080 0.9662 0.1325 0.085 Uiso 1 calc R . . C14' C 0.1819(6) 0.8121(9) 0.1404(3) 0.030(3) Uiso 1 d . . . C15' C 0.1307(9) 0.8071(11) 0.1564(4) 0.059(4) Uani 1 d . . . C33' C 0.0879(4) 0.9039(5) 0.1657(2) 0.038(3) Uani 1 d G . . C34' C 0.0146(4) 0.9197(6) 0.1523(2) 0.049(4) Uani 1 d G . . H34' H -0.0103 0.8744 0.1371 0.059 Uiso 1 calc R . . C35' C -0.0213(4) 1.0032(7) 0.1615(2) 0.062(4) Uani 1 d G . . H35' H -0.0703 1.0138 0.1525 0.074 Uiso 1 calc R . . C36' C 0.0160(6) 1.0708(6) 0.1842(2) 0.079(5) Uani 1 d G . . H36' H -0.0081 1.1267 0.1904 0.094 Uiso 1 calc R . . C37' C 0.0892(6) 1.0550(6) 0.1977(2) 0.052(4) Uani 1 d G . . H37' H 0.1142 1.1003 0.2129 0.062 Uiso 1 calc R . . C38' C 0.1252(4) 0.9716(7) 0.1885(2) 0.070(5) Uani 1 d G . . H38' H 0.1742 0.9610 0.1975 0.084 Uiso 1 calc R . . C16' C 0.0930(6) 0.7174(8) 0.1697(3) 0.031(3) Uani 1 d . . . C17' C 0.0395(7) 0.7130(9) 0.1900(3) 0.036(3) Uani 1 d . . . H17' H 0.0178 0.7673 0.1986 0.043 Uiso 1 calc R . . C18' C 0.0246(7) 0.6179(9) 0.1949(3) 0.042(3) Uiso 1 d . . . H18' H -0.0081 0.5933 0.2080 0.050 Uiso 1 calc R . . C19' C 0.0674(7) 0.5633(9) 0.1767(3) 0.038(3) Uani 1 d . . . C20' C 0.0697(7) 0.4590(8) 0.1752(3) 0.033(3) Uani 1 d . . . C39' C 0.0172(5) 0.4042(6) 0.1950(2) 0.055(4) Uani 1 d G . . C40' C -0.0543(5) 0.3881(7) 0.1789(2) 0.049(4) Uani 1 d G . . H40' H -0.0708 0.4165 0.1580 0.059 Uiso 1 calc R . . C41' C -0.1011(4) 0.3295(8) 0.1942(3) 0.098(6) Uani 1 d G . . H41' H -0.1490 0.3187 0.1834 0.118 Uiso 1 calc R . . C42' C -0.0764(5) 0.2871(7) 0.2255(3) 0.055(4) Uani 1 d G . . H42' H -0.1077 0.2480 0.2357 0.066 Uiso 1 calc R . . C43' C -0.0049(6) 0.3033(7) 0.24155(19) 0.079(5) Uani 1 d G . . H43' H 0.0117 0.2749 0.2625 0.094 Uiso 1 calc R . . C44' C 0.0420(4) 0.3619(7) 0.2263(2) 0.053(4) Uani 1 d G . . H44' H 0.0898 0.3727 0.2371 0.064 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0526(10) 0.0310(9) 0.0313(8) 0.0038(7) 0.0063(7) -0.0018(7) N5 0.035(6) 0.044(6) 0.035(6) -0.003(5) 0.015(5) 0.006(5) C45 0.053(9) 0.049(8) 0.033(8) 0.017(6) 0.006(7) -0.014(7) C46 0.035(8) 0.083(11) 0.044(9) 0.005(8) 0.009(7) 0.007(7) C47 0.047(8) 0.034(7) 0.026(7) 0.004(6) -0.005(6) -0.017(6) C48 0.065(9) 0.057(9) 0.032(7) -0.005(7) 0.017(7) 0.018(8) C49 0.017(6) 0.075(10) 0.037(8) 0.010(7) 0.002(6) -0.004(6) N2 0.045(8) 0.084(9) 0.051(8) 0.009(7) 0.015(6) 0.012(7) N3 0.052(7) 0.051(7) 0.043(7) -0.001(6) 0.026(6) 0.014(6) N4 0.056(7) 0.043(7) 0.046(7) 0.010(5) 0.033(6) -0.001(6) C1 0.064(9) 0.040(8) 0.031(7) -0.004(6) 0.025(7) -0.005(6) C2 0.120(14) 0.047(10) 0.045(9) 0.004(7) 0.027(9) -0.025(9) C3 0.114(16) 0.065(12) 0.067(12) 0.005(9) 0.030(11) 0.012(11) C4 0.042(8) 0.034(7) 0.035(7) 0.002(6) -0.004(6) 0.003(6) C5 0.045(7) 0.021(6) 0.013(6) 0.002(5) 0.016(5) -0.002(5) C21 0.063(10) 0.041(8) 0.035(8) 0.005(6) 0.010(7) -0.005(7) C22 0.057(9) 0.024(7) 0.042(8) 0.005(6) -0.005(7) -0.006(6) C23 0.127(16) 0.055(11) 0.051(10) 0.001(8) 0.017(11) 0.006(10) C24 0.097(12) 0.021(7) 0.041(8) -0.001(6) 0.011(8) 0.001(8) C25 0.060(10) 0.043(8) 0.053(9) 0.019(7) 0.018(8) 0.015(7) C26 0.092(12) 0.051(9) 0.037(8) -0.011(7) -0.010(8) 0.026(9) C6 0.069(11) 0.049(9) 0.051(9) 0.023(7) -0.003(8) -0.017(8) C7 0.054(8) 0.038(7) 0.040(8) 0.009(6) 0.031(7) -0.004(6) C8 0.124(17) 0.067(12) 0.084(14) -0.001(10) 0.011(13) -0.025(12) C9 0.028(7) 0.016(6) 0.044(8) 0.010(5) -0.002(6) 0.003(5) C10 0.083(11) 0.047(9) 0.027(8) 0.007(6) 0.014(7) -0.010(8) C27 0.064(10) 0.032(7) 0.052(9) 0.005(6) -0.001(8) -0.001(7) C28 0.071(11) 0.038(8) 0.053(9) 0.007(7) 0.014(8) -0.026(8) C29 0.118(17) 0.080(14) 0.113(18) 0.006(12) 0.054(15) -0.024(12) C30 0.118(16) 0.054(10) 0.070(13) 0.004(9) 0.048(12) -0.019(10) C31 0.17(2) 0.079(13) 0.061(12) 0.014(10) 0.054(14) -0.018(14) C32 0.101(15) 0.087(14) 0.092(15) 0.044(12) 0.004(12) -0.037(12) C11 0.044(8) 0.045(8) 0.027(6) 0.008(6) -0.004(6) -0.013(7) C12 0.088(12) 0.040(9) 0.062(10) -0.002(7) 0.034(9) -0.015(8) C13 0.092(15) 0.099(16) 0.075(14) -0.007(11) -0.013(12) -0.008(12) C14 0.054(9) 0.037(8) 0.036(8) -0.003(6) 0.019(7) 0.007(7) C15 0.038(8) 0.035(8) 0.041(8) 0.010(6) 0.014(6) 0.002(6) C33 0.049(9) 0.053(9) 0.048(9) 0.007(7) 0.008(7) -0.017(7) C34 0.084(13) 0.058(11) 0.121(17) 0.009(11) 0.006(12) 0.014(10) C35 0.116(16) 0.065(12) 0.119(18) 0.044(12) 0.062(14) 0.043(12) C36 0.137(19) 0.054(12) 0.20(3) -0.013(15) 0.13(2) -0.023(13) C37 0.092(14) 0.076(13) 0.088(14) -0.021(10) 0.041(12) 0.001(11) C38 0.073(11) 0.037(8) 0.084(12) -0.009(8) 0.013(9) 0.018(8) C16 0.079(10) 0.037(8) 0.019(7) 0.005(6) 0.019(7) -0.004(7) C17 0.091(12) 0.038(8) 0.055(9) 0.001(7) 0.041(9) -0.020(8) C18 0.131(17) 0.072(13) 0.049(11) 0.011(9) 0.028(11) -0.030(11) C19 0.061(10) 0.031(8) 0.046(9) 0.000(7) -0.025(8) 0.023(7) C20 0.079(12) 0.045(10) 0.059(10) 0.020(8) -0.002(9) -0.004(8) C39 0.066(10) 0.028(7) 0.044(9) 0.000(6) 0.015(7) 0.004(7) C40 0.108(14) 0.060(10) 0.042(9) 0.021(8) 0.008(9) -0.011(10) C41 0.055(9) 0.052(9) 0.055(9) 0.012(7) 0.025(8) 0.000(7) C42 0.105(15) 0.085(13) 0.071(12) 0.006(10) 0.050(11) -0.043(11) C43 0.106(14) 0.041(8) 0.043(10) 0.015(7) 0.022(9) -0.012(9) C44 0.114(15) 0.039(9) 0.070(11) -0.003(8) 0.002(11) 0.003(9) Zn2 0.0550(10) 0.0341(9) 0.0362(9) 0.0035(7) 0.0033(7) -0.0037(8) N5' 0.019(5) 0.035(6) 0.051(6) 0.002(5) -0.003(5) -0.005(4) C45' 0.067(10) 0.052(9) 0.045(9) -0.012(7) 0.021(8) 0.011(7) C46' 0.045(8) 0.046(8) 0.031(7) 0.006(6) -0.005(6) -0.015(6) C47' 0.042(8) 0.042(7) 0.032(7) -0.001(6) 0.001(6) 0.011(6) C48' 0.032(7) 0.051(8) 0.044(8) -0.011(6) 0.003(6) 0.014(6) C49' 0.077(11) 0.041(8) 0.040(8) -0.023(6) -0.007(7) 0.026(7) N1' 0.044(6) 0.029(6) 0.030(6) 0.009(5) -0.006(5) -0.016(5) N2' 0.024(5) 0.026(5) 0.031(6) 0.002(4) 0.002(4) -0.001(4) N3' 0.020(5) 0.003(4) 0.034(5) 0.005(4) 0.012(4) 0.001(4) N4' 0.101(10) 0.050(7) 0.036(6) -0.002(6) 0.019(7) 0.015(7) C1' 0.069(9) 0.021(6) 0.030(7) 0.005(5) 0.029(7) -0.019(6) C2' 0.050(8) 0.011(6) 0.048(8) 0.006(5) 0.007(7) 0.015(6) C3' 0.065(10) 0.024(7) 0.082(11) -0.006(7) 0.004(9) 0.010(7) C4' 0.039(8) 0.029(7) 0.058(9) -0.002(6) 0.008(7) 0.008(6) C5' 0.068(11) 0.047(9) 0.042(9) -0.013(7) -0.003(8) -0.002(8) C21' 0.062(10) 0.033(8) 0.070(11) 0.000(7) 0.030(8) 0.017(7) C22' 0.037(8) 0.043(8) 0.055(9) 0.007(7) 0.015(7) 0.000(6) C23' 0.072(11) 0.063(11) 0.095(14) 0.014(10) 0.025(11) 0.008(10) C24' 0.066(11) 0.029(8) 0.099(14) 0.009(9) 0.009(10) 0.005(8) C25' 0.14(2) 0.075(14) 0.126(19) -0.043(13) 0.056(17) -0.021(14) C26' 0.124(17) 0.098(16) 0.066(13) -0.021(11) 0.025(12) 0.006(13) C6' 0.038(8) 0.033(8) 0.044(8) 0.010(6) 0.009(6) 0.001(6) C7' 0.057(8) 0.024(7) 0.026(7) -0.005(5) 0.020(6) 0.002(6) C8' 0.076(11) 0.047(9) 0.043(9) 0.004(7) -0.009(8) -0.001(8) C9' 0.055(8) 0.038(8) 0.041(7) 0.001(6) 0.016(7) 0.005(7) C10' 0.060(10) 0.032(8) 0.041(8) -0.001(6) 0.001(7) 0.003(7) C27' 0.102(13) 0.039(8) 0.054(11) 0.003(7) 0.036(10) -0.008(8) C28' 0.084(13) 0.100(14) 0.058(11) -0.005(10) 0.026(10) -0.026(11) C29' 0.097(14) 0.049(10) 0.074(12) -0.005(9) -0.001(11) -0.004(9) C30' 0.112(17) 0.042(10) 0.124(18) -0.010(11) 0.049(14) -0.002(10) C31' 0.106(15) 0.075(13) 0.069(12) 0.018(10) -0.001(11) -0.023(11) C32' 0.101(13) 0.066(10) 0.041(9) 0.008(8) 0.020(9) 0.005(9) C11' 0.122(15) 0.051(10) 0.038(9) 0.007(7) 0.017(10) -0.038(10) C12' 0.037(8) 0.025(7) 0.047(8) 0.005(6) 0.017(7) 0.009(6) C13' 0.105(14) 0.019(7) 0.091(13) -0.011(8) 0.023(12) 0.001(8) C15' 0.080(12) 0.043(9) 0.054(10) 0.002(7) 0.007(9) -0.003(8) C33' 0.035(8) 0.030(7) 0.050(8) 0.006(6) 0.014(6) 0.000(6) C34' 0.061(10) 0.042(8) 0.044(8) 0.002(7) 0.008(7) -0.014(7) C35' 0.058(10) 0.073(11) 0.060(11) -0.009(9) 0.022(9) 0.009(9) C36' 0.115(16) 0.068(12) 0.057(11) 0.003(9) 0.028(11) 0.011(11) C37' 0.074(11) 0.028(7) 0.053(9) -0.009(6) 0.009(8) -0.011(7) C38' 0.079(12) 0.066(11) 0.071(12) 0.000(9) 0.027(10) -0.020(9) C16' 0.029(7) 0.029(7) 0.038(7) -0.002(6) 0.016(6) 0.001(5) C17' 0.061(9) 0.030(7) 0.018(6) -0.007(5) 0.010(6) -0.009(6) C19' 0.044(8) 0.034(7) 0.036(7) 0.009(6) 0.008(6) -0.009(6) C20' 0.061(8) 0.023(6) 0.020(6) -0.005(5) 0.022(6) -0.005(6) C39' 0.096(12) 0.026(7) 0.046(9) -0.001(6) 0.016(8) -0.006(8) C40' 0.051(9) 0.047(9) 0.051(9) 0.002(7) 0.014(7) -0.014(7) C41' 0.098(15) 0.090(15) 0.104(17) -0.004(13) 0.008(13) -0.026(12) C42' 0.070(11) 0.034(8) 0.064(11) -0.002(7) 0.018(9) 0.000(8) C43' 0.137(17) 0.058(11) 0.043(11) 0.001(8) 0.023(12) 0.018(11) C44' 0.071(10) 0.055(9) 0.036(8) 0.008(7) 0.015(8) -0.011(8) _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 N2 1.969(15) . ? Zn1 N4 2.095(14) . ? Zn1 N3 2.138(14) . ? Zn1 N1 2.153(10) . ? Zn1 N5 2.194(7) . ? N5 C45 1.3900 . ? N5 C49 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C47 C47 1.534(12) 2_656 ? C48 C49 1.3900 . ? N1 C4 1.393(17) . ? N1 C1 1.360(17) . ? N2 C9 1.347(19) . ? N2 C6 1.58(2) . ? N3 C11 1.390(19) . ? N3 C14 1.38(2) . ? N4 C19 1.250(19) . ? N4 C16 1.42(2) . ? C1 C20 1.35(2) . ? C1 C2 1.51(2) . ? C2 C3 1.32(3) . ? C3 C4 1.43(3) . ? C4 C5 1.393(19) . ? C5 C6 1.48(2) . ? C5 C21 1.484(15) . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C6 C7 1.41(2) . ? C7 C8 1.41(3) . ? C8 C9 1.46(3) . ? C9 C10 1.46(2) . ? C10 C11 1.38(2) . ? C10 C27 1.465(18) . ? C27 C28 1.3900 . ? C27 C32 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C11 C12 1.40(2) . ? C12 C13 1.41(3) . ? C13 C14 1.38(3) . ? C14 C15 1.41(2) . ? C15 C33 1.451(18) . ? C15 C16 1.49(2) . ? C33 C34 1.3900 . ? C33 C38 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C16 C17 1.40(2) . ? C17 C18 1.38(3) . ? C18 C19 1.34(3) . ? C19 C20 1.49(2) . ? C20 C39 1.53(2) . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? Zn2 N1' 2.026(10) . ? Zn2 N4' 2.063(12) . ? Zn2 N2' 2.052(10) . ? Zn2 N3' 2.119(9) . ? Zn2 N5' 2.201(6) . ? N5' C45' 1.3900 . ? N5' C49' 1.3900 . ? C45' C46' 1.3900 . ? C46' C47' 1.3900 . ? C47' C48' 1.3900 . ? C47' C47' 1.528(11) 2 ? C48' C49' 1.3900 . ? N1' C4' 1.403(17) . ? N1' C1' 1.474(16) . ? N2' C6' 1.368(15) . ? N2' C9' 1.358(17) . ? N3' C14' 1.283(14) . ? N3' C11' 1.345(18) . ? N4' C19' 1.375(18) . ? N4' C16' 1.378(17) . ? C1' C20' 1.312(17) . ? C1' C2' 1.537(18) . ? C2' C3' 1.316(19) . ? C3' C4' 1.51(2) . ? C4' C5' 1.305(19) . ? C5' C6' 1.419(18) . ? C5' C21' 1.586(16) . ? C21' C22' 1.3900 . ? C21' C26' 1.3900 . ? C22' C23' 1.3900 . ? C23' C24' 1.3900 . ? C24' C25' 1.3900 . ? C25' C26' 1.3900 . ? C6' C7' 1.460(17) . ? C7' C8' 1.314(19) . ? C8' C9' 1.48(2) . ? C9' C10' 1.42(2) . ? C10' C11' 1.40(2) . ? C10' C27' 1.569(16) . ? C27' C28' 1.3900 . ? C27' C32' 1.3900 . ? C28' C29' 1.3900 . ? C29' C30' 1.3900 . ? C30' C31' 1.3900 . ? C31' C32' 1.3900 . ? C11' C12' 1.42(2) . ? C12' C13' 1.20(2) . ? C13' C14' 1.50(2) . ? C14' C15' 1.236(19) . ? C15' C16' 1.53(2) . ? C15' C33' 1.603(18) . ? C33' C34' 1.3900 . ? C33' C38' 1.3900 . ? C34' C35' 1.3900 . ? C35' C36' 1.3900 . ? C36' C37' 1.3900 . ? C37' C38' 1.3900 . ? C16' C17' 1.389(18) . ? C17' C18' 1.334(18) . ? C18' C19' 1.380(19) . ? C19' C20' 1.407(19) . ? C20' C39' 1.547(14) . ? C39' C40' 1.3900 . ? C39' C44' 1.3900 . ? C40' C41' 1.3900 . ? C41' C42' 1.3900 . ? C42' C43' 1.3900 . ? C43' C44' 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 N2 Zn1 N4 164.9(6) . . ? N2 Zn1 N3 86.0(6) . . ? N4 Zn1 N3 90.4(5) . . ? N2 Zn1 N1 93.4(5) . . ? N4 Zn1 N1 86.5(5) . . ? N3 Zn1 N1 166.0(5) . . ? N2 Zn1 N5 93.3(5) . . ? N4 Zn1 N5 101.7(4) . . ? N3 Zn1 N5 95.2(4) . . ? N1 Zn1 N5 98.8(4) . . ? C45 N5 C49 120.0 . . ? C45 N5 Zn1 121.2(4) . . ? C49 N5 Zn1 118.7(4) . . ? C46 C45 N5 120.0 . . ? C45 C46 C47 120.0 . . ? C46 C47 C48 120.0 . . ? C46 C47 C47 123.5(10) . 2_656 ? C48 C47 C47 116.4(10) . 2_656 ? C49 C48 C47 120.0 . . ? C48 C49 N5 120.0 . . ? C4 N1 C1 108.1(11) . . ? C4 N1 Zn1 127.5(9) . . ? C1 N1 Zn1 124.2(9) . . ? C9 N2 C6 101.5(13) . . ? C9 N2 Zn1 135.7(11) . . ? C6 N2 Zn1 120.1(11) . . ? C11 N3 C14 108.8(13) . . ? C11 N3 Zn1 123.1(10) . . ? C14 N3 Zn1 127.8(11) . . ? C19 N4 C16 101.6(13) . . ? C19 N4 Zn1 133.4(12) . . ? C16 N4 Zn1 123.8(10) . . ? C20 C1 N1 127.4(14) . . ? C20 C1 C2 125.7(15) . . ? N1 C1 C2 106.8(13) . . ? C3 C2 C1 107.0(19) . . ? C2 C3 C4 109(2) . . ? N1 C4 C5 122.4(12) . . ? N1 C4 C3 109.0(14) . . ? C5 C4 C3 126.9(15) . . ? C4 C5 C6 127.1(13) . . ? C4 C5 C21 115.0(11) . . ? C6 C5 C21 117.8(12) . . ? C22 C21 C26 120.0 . . ? C22 C21 C5 120.0(8) . . ? C26 C21 C5 119.9(8) . . ? C23 C22 C21 120.0 . . ? C24 C23 C22 120.0 . . ? C25 C24 C23 120.0 . . ? C24 C25 C26 120.0 . . ? C25 C26 C21 120.0 . . ? C7 C6 C5 123.6(16) . . ? C7 C6 N2 110.0(14) . . ? C5 C6 N2 126.4(15) . . ? C8 C7 C6 106.3(17) . . ? C7 C8 C9 108.5(19) . . ? N2 C9 C10 119.7(14) . . ? N2 C9 C8 113.5(16) . . ? C10 C9 C8 126.7(16) . . ? C11 C10 C9 123.9(15) . . ? C11 C10 C27 118.7(14) . . ? C9 C10 C27 117.2(13) . . ? C28 C27 C32 120.0 . . ? C28 C27 C10 119.2(11) . . ? C32 C27 C10 120.8(11) . . ? C29 C28 C27 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C31 120.0 . . ? C32 C31 C30 120.0 . . ? C31 C32 C27 120.0 . . ? N3 C11 C10 128.7(14) . . ? N3 C11 C12 106.0(14) . . ? C10 C11 C12 125.3(15) . . ? C11 C12 C13 109.1(18) . . ? C14 C13 C12 106(2) . . ? C13 C14 N3 109.6(17) . . ? C13 C14 C15 124.5(18) . . ? N3 C14 C15 124.1(15) . . ? C14 C15 C33 116.8(13) . . ? C14 C15 C16 124.9(15) . . ? C33 C15 C16 116.7(14) . . ? C34 C33 C38 120.0 . . ? C34 C33 C15 121.9(11) . . ? C38 C33 C15 118.1(11) . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C37 120.0 . . ? C36 C37 C38 120.0 . . ? C37 C38 C33 120.0 . . ? N4 C16 C17 109.8(14) . . ? N4 C16 C15 126.5(14) . . ? C17 C16 C15 122.7(15) . . ? C18 C17 C16 103.2(17) . . ? C19 C18 C17 105.8(19) . . ? N4 C19 C18 117.9(17) . . ? N4 C19 C20 120.6(16) . . ? C18 C19 C20 121.3(17) . . ? C1 C20 C19 127.4(16) . . ? C1 C20 C39 117.5(15) . . ? C19 C20 C39 115.1(15) . . ? C40 C39 C44 120.0 . . ? C40 C39 C20 122.7(10) . . ? C44 C39 C20 117.3(10) . . ? C39 C40 C41 120.0 . . ? C40 C41 C42 120.0 . . ? C43 C42 C41 120.0 . . ? C42 C43 C44 120.0 . . ? C43 C44 C39 120.0 . . ? N1' Zn2 N4' 88.3(5) . . ? N1' Zn2 N2' 89.4(4) . . ? N4' Zn2 N2' 165.4(4) . . ? N1' Zn2 N3' 160.5(4) . . ? N4' Zn2 N3' 88.1(4) . . ? N2' Zn2 N3' 89.2(4) . . ? N1' Zn2 N5' 105.0(4) . . ? N4' Zn2 N5' 100.3(4) . . ? N2' Zn2 N5' 94.2(3) . . ? N3' Zn2 N5' 94.5(3) . . ? C45' N5' C49' 120.0 . . ? C45' N5' Zn2 121.6(4) . . ? C49' N5' Zn2 118.1(4) . . ? C46' C45' N5' 120.0 . . ? C47' C46' C45' 120.0 . . ? C46' C47' C48' 120.0 . . ? C46' C47' C47' 121.9(9) . 2 ? C48' C47' C47' 117.1(9) . 2 ? C47' C48' C49' 120.0 . . ? C48' C49' N5' 120.0 . . ? C4' N1' C1' 110.9(10) . . ? C4' N1' Zn2 123.6(9) . . ? C1' N1' Zn2 122.7(8) . . ? C6' N2' C9' 104.0(10) . . ? C6' N2' Zn2 125.3(8) . . ? C9' N2' Zn2 128.6(8) . . ? C14' N3' C11' 109.1(11) . . ? C14' N3' Zn2 127.9(8) . . ? C11' N3' Zn2 121.5(9) . . ? C19' N4' C16' 103.4(12) . . ? C19' N4' Zn2 129.9(10) . . ? C16' N4' Zn2 126.3(9) . . ? C20' C1' N1' 128.8(12) . . ? C20' C1' C2' 128.6(12) . . ? N1' C1' C2' 102.4(10) . . ? C3' C2' C1' 110.5(13) . . ? C2' C3' C4' 110.0(14) . . ? C5' C4' N1' 125.9(13) . . ? C5' C4' C3' 127.7(14) . . ? N1' C4' C3' 105.8(12) . . ? C4' C5' C6' 128.2(13) . . ? C4' C5' C21' 117.4(12) . . ? C6' C5' C21' 114.2(12) . . ? C22' C21' C26' 120.0 . . ? C22' C21' C5' 118.2(9) . . ? C26' C21' C5' 121.8(9) . . ? C21' C22' C23' 120.0 . . ? C24' C23' C22' 120.0 . . ? C23' C24' C25' 120.0 . . ? C26' C25' C24' 120.0 . . ? C25' C26' C21' 120.0 . . ? N2' C6' C5' 122.3(11) . . ? N2' C6' C7' 110.2(10) . . ? C5' C6' C7' 126.8(12) . . ? C8' C7' C6' 109.1(12) . . ? C7' C8' C9' 103.9(14) . . ? N2' C9' C10' 122.0(13) . . ? N2' C9' C8' 112.6(12) . . ? C10' C9' C8' 125.3(14) . . ? C9' C10' C11' 126.4(14) . . ? C9' C10' C27' 113.4(12) . . ? C11' C10' C27' 120.2(13) . . ? C28' C27' C32' 120.0 . . ? C28' C27' C10' 121.6(9) . . ? C32' C27' C10' 118.3(9) . . ? C29' C28' C27' 120.0 . . ? C28' C29' C30' 120.0 . . ? C31' C30' C29' 120.0 . . ? C30' C31' C32' 120.0 . . ? C31' C32' C27' 120.0 . . ? N3' C11' C12' 108.9(14) . . ? N3' C11' C10' 129.3(14) . . ? C12' C11' C10' 121.8(15) . . ? C13' C12' C11' 106.9(15) . . ? C12' C13' C14' 110.6(17) . . ? C15' C14' N3' 125.1(13) . . ? C15' C14' C13' 130.5(15) . . ? N3' C14' C13' 104.4(12) . . ? C14' C15' C16' 131.2(15) . . ? C14' C15' C33' 122.1(14) . . ? C16' C15' C33' 106.7(11) . . ? C34' C33' C38' 120.0 . . ? C34' C33' C15' 121.5(8) . . ? C38' C33' C15' 118.5(8) . . ? C35' C34' C33' 120.0 . . ? C36' C35' C34' 120.0 . . ? C35' C36' C37' 120.0 . . ? C38' C37' C36' 120.0 . . ? C37' C38' C33' 120.0 . . ? N4' C16' C17' 109.8(11) . . ? N4' C16' C15' 119.5(12) . . ? C17' C16' C15' 130.5(12) . . ? C18' C17' C16' 108.4(12) . . ? C17' C18' C19' 106.3(12) . . ? N4' C19' C18' 111.7(13) . . ? N4' C19' C20' 122.8(13) . . ? C18' C19' C20' 125.5(13) . . ? C1' C20' C19' 125.2(12) . . ? C1' C20' C39' 119.5(11) . . ? C19' C20' C39' 115.2(11) . . ? C40' C39' C44' 120.0 . . ? C40' C39' C20' 117.8(8) . . ? C44' C39' C20' 121.7(8) . . ? C41' C40' C39' 120.0 . . ? C40' C41' C42' 120.0 . . ? C43' C42' C41' 120.0 . . ? C42' C43' C44' 120.0 . . ? C43' C44' C39' 120.0 . . ? _diffrn_measured_fraction_theta_max 0.498 _diffrn_reflns_theta_full 22.44 _diffrn_measured_fraction_theta_full 0.498 _refine_diff_density_max 0.934 _refine_diff_density_min -1.338 _refine_diff_density_rms 0.110