# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2005 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _audit_creation_date 10-07-05 _publ_contact_author_name 'M Hosseini' _publ_contact_author_address ; Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE ; _publ_contact_author_email HOSSEINI@CHIMIE.U-STRASBG.FR _publ_requested_category FM _publ_section_title ; Coordination networks based on porphyrins bearing pyridine N-Oxide as coordinating sites ; loop_ _publ_author_name _publ_author_address 'Emmanuel Deiters' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur F-6700 Strasbourg FRANCE ; 'Veronique Bulach' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur F-6700 Strasbourg FRANCE ; 'Nathalie Kyritsakas' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur F-6700 Strasbourg FRANCE ; 'Mir Wais Hosseini' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur F-6700 Strasbourg FRANCE ; data_e161a _database_code_depnum_ccdc_archive 'CCDC 279174' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C176 H140 N24 O18 Zn4' _chemical_formula_weight 3140.60 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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.0889(4) _cell_length_b 10.0599(4) _cell_length_c 31.2347(11) _cell_angle_alpha 90.00 _cell_angle_beta 98.449(2) _cell_angle_gamma 90.00 _cell_volume 3757.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5077 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 22.91 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.388 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1628 _exptl_absorpt_coefficient_mu 0.708 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8159 _exptl_absorpt_correction_T_max 0.9655 _exptl_absorpt_process_details sadabs _exptl_special_details ; one phenyl group is disordered over two positions. No hydrogen atoms were introduced on disordered molecules and on solvant molecules . However,the missing hydrogen atoms have been added to the formula ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39980 _diffrn_reflns_av_R_equivalents 0.0935 _diffrn_reflns_av_sigmaI/netI 0.0988 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.55 _reflns_number_total 8595 _reflns_number_gt 5011 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+10.6710P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8595 _refine_ls_number_parameters 503 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1401 _refine_ls_R_factor_gt 0.0774 _refine_ls_wR_factor_ref 0.2141 _refine_ls_wR_factor_gt 0.1880 _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_restrained_S_all 1.144 _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 0.53524(5) 0.07025(6) 0.393957(18) 0.02866(18) Uani 1 1 d . . . N1 N 0.6083(4) -0.0704(5) 0.35873(13) 0.0332(10) Uani 1 1 d . . . N2 N 0.3952(3) 0.0692(4) 0.34626(13) 0.0292(9) Uani 1 1 d . . . N3 N 0.4382(3) 0.1608(4) 0.43491(12) 0.0263(9) Uani 1 1 d . . . N4 N 0.6531(3) 0.0277(4) 0.44666(13) 0.0288(9) Uani 1 1 d . . . C1 C 0.7049(5) -0.1381(6) 0.37211(18) 0.0378(13) Uani 1 1 d . . . C2 C 0.7231(5) -0.2320(7) 0.3387(2) 0.0552(18) Uani 1 1 d . . . H2 H 0.7835 -0.2930 0.3399 0.066 Uiso 1 1 calc R . . C3 C 0.6397(5) -0.2176(7) 0.3059(2) 0.0536(17) Uani 1 1 d . . . H3 H 0.6303 -0.2663 0.2796 0.064 Uiso 1 1 calc R . . C4 C 0.5660(5) -0.1140(6) 0.31765(18) 0.0375(13) Uani 1 1 d . . . C5 C 0.4695(4) -0.0716(6) 0.29251(16) 0.0330(12) Uani 1 1 d . . . C6 C 0.3884(4) 0.0138(5) 0.30595(16) 0.0306(12) Uani 1 1 d . . . C7 C 0.2821(5) 0.0455(5) 0.28092(17) 0.0360(13) Uani 1 1 d . . . H7 H 0.2580 0.0226 0.2515 0.043 Uiso 1 1 calc R . . C8 C 0.2227(5) 0.1143(6) 0.30718(18) 0.0391(13) Uani 1 1 d . . . H8 H 0.1485 0.1468 0.3000 0.047 Uiso 1 1 calc R . . C9 C 0.2943(4) 0.1285(5) 0.34821(16) 0.0301(11) Uani 1 1 d . . . C10 C 0.2616(4) 0.1888(5) 0.38514(17) 0.0298(11) Uani 1 1 d . A . C11 C 0.3292(4) 0.2028(5) 0.42506(16) 0.0277(11) Uani 1 1 d . . . C12 C 0.2961(5) 0.2673(5) 0.46226(17) 0.0337(12) Uani 1 1 d . . . H12 H 0.2249 0.3050 0.4641 0.040 Uiso 1 1 calc R . . C13 C 0.3843(5) 0.2645(5) 0.49391(17) 0.0334(12) Uani 1 1 d . . . H13 H 0.3868 0.2996 0.5223 0.040 Uiso 1 1 calc R . . C14 C 0.4751(4) 0.1979(4) 0.47675(16) 0.0281(11) Uani 1 1 d . . . C15 C 0.5821(4) 0.1739(4) 0.49987(16) 0.0280(11) Uani 1 1 d . . . C16 C 0.6648(4) 0.0946(5) 0.48568(15) 0.0275(11) Uani 1 1 d . . . C17 C 0.7749(5) 0.0739(5) 0.50824(17) 0.0336(12) Uani 1 1 d . . . H17 H 0.8045 0.1102 0.5356 0.040 Uiso 1 1 calc R . . C18 C 0.8294(5) -0.0061(5) 0.48392(17) 0.0340(12) Uani 1 1 d . . . H18 H 0.9042 -0.0370 0.4908 0.041 Uiso 1 1 calc R . . C19 C 0.7521(4) -0.0361(5) 0.44524(17) 0.0303(12) Uani 1 1 d . . . C20 C 0.7755(4) -0.1185(5) 0.41101(18) 0.0352(13) Uani 1 1 d . . . C21 C 0.4469(5) -0.1237(6) 0.24739(17) 0.0348(12) Uani 1 1 d . . . C22 C 0.3641(5) -0.2172(6) 0.23503(17) 0.0428(15) Uani 1 1 d . . . H22 H 0.3211 -0.2502 0.2558 0.051 Uiso 1 1 calc R . . C23 C 0.3433(5) -0.2630(6) 0.19297(18) 0.0409(14) Uani 1 1 d . . . H23 H 0.2858 -0.3266 0.1849 0.049 Uiso 1 1 calc R . . C24 C 0.4871(5) -0.1302(7) 0.17446(19) 0.0487(16) Uani 1 1 d . . . H24 H 0.5315 -0.1014 0.1535 0.058 Uiso 1 1 calc R . . C25 C 0.5075(5) -0.0825(7) 0.21600(19) 0.0493(16) Uani 1 1 d . . . H25 H 0.5654 -0.0190 0.2233 0.059 Uiso 1 1 calc R . . N5 N 0.4040(4) -0.2178(4) 0.16361(13) 0.0315(10) Uani 1 1 d . . . O1 O 0.3795(3) -0.2596(4) 0.12250(11) 0.0373(9) Uani 1 1 d . . . C26 C 0.1432(5) 0.2358(6) 0.38184(17) 0.0366(13) Uani 1 1 d D . . C27A C 0.0627(8) 0.1749(11) 0.4002(3) 0.0520(18) Uani 0.707(16) 1 d PD A 2 C28A C -0.0492(9) 0.2229(13) 0.3952(3) 0.0520(18) Uani 0.707(16) 1 d PD A 2 C29A C -0.0782(9) 0.3360(12) 0.3716(4) 0.0520(18) Uani 0.707(16) 1 d PD A 2 C30A C 0.0013(8) 0.4044(10) 0.3515(4) 0.0520(18) Uani 0.707(16) 1 d PD A 2 C31A C 0.1115(8) 0.3576(10) 0.3555(4) 0.0520(18) Uani 0.707(16) 1 d PD A 2 C27B C 0.0665(17) 0.119(2) 0.3874(7) 0.047(4) Uani 0.293(16) 1 d PD A 1 C28B C -0.0430(17) 0.154(2) 0.3885(7) 0.047(4) Uani 0.293(16) 1 d PD A 1 C29B C -0.0802(19) 0.284(3) 0.3857(9) 0.047(4) Uani 0.293(16) 1 d PD A 1 C30B C -0.0046(18) 0.384(2) 0.3804(9) 0.047(4) Uani 0.293(16) 1 d PD A 1 C31B C 0.1079(17) 0.354(2) 0.3799(9) 0.047(4) Uani 0.293(16) 1 d PD A 1 C32 C 0.6087(4) 0.2399(5) 0.54272(16) 0.0294(11) Uani 1 1 d . . . C33 C 0.6410(4) 0.1698(5) 0.58099(16) 0.0319(12) Uani 1 1 d . . . H33 H 0.6486 0.0759 0.5800 0.038 Uiso 1 1 calc R . . C34 C 0.6621(5) 0.2340(5) 0.62016(17) 0.0329(12) Uani 1 1 d . . . H34 H 0.6829 0.1837 0.6458 0.039 Uiso 1 1 calc R . . C35 C 0.6232(4) 0.4394(5) 0.58610(17) 0.0322(12) Uani 1 1 d . . . H35 H 0.6173 0.5333 0.5879 0.039 Uiso 1 1 calc R . . C36 C 0.6010(4) 0.3788(5) 0.54669(17) 0.0318(12) Uani 1 1 d . . . H36 H 0.5801 0.4313 0.5215 0.038 Uiso 1 1 calc R . . N7 N 0.6535(4) 0.3677(4) 0.62272(13) 0.0312(10) Uani 1 1 d . . . O2 O 0.6745(3) 0.4281(4) 0.66047(12) 0.0423(9) Uani 1 1 d . . . C37 C 0.8847(5) -0.1903(6) 0.41665(19) 0.0410(14) Uani 1 1 d . . . C38 C 0.9173(5) -0.2729(6) 0.4522(2) 0.0471(15) Uani 1 1 d . . . H38 H 0.8708 -0.2807 0.4741 0.056 Uiso 1 1 calc R . . C39 C 1.0164(5) -0.3434(7) 0.4560(3) 0.0608(19) Uani 1 1 d . . . H39 H 1.0369 -0.3995 0.4804 0.073 Uiso 1 1 calc R . . C40 C 1.0850(6) -0.3333(9) 0.4253(3) 0.072(2) Uani 1 1 d . . . H40 H 1.1527 -0.3826 0.4280 0.086 Uiso 1 1 calc R . . C41 C 1.0549(6) -0.2497(11) 0.3897(3) 0.081(3) Uani 1 1 d . . . H41 H 1.1021 -0.2414 0.3681 0.097 Uiso 1 1 calc R . . C42 C 0.9575(5) -0.1803(9) 0.3863(2) 0.063(2) Uani 1 1 d . . . H42 H 0.9386 -0.1227 0.3623 0.076 Uiso 1 1 calc R . . C43 C 0.7479(6) 0.4389(8) 0.4573(3) 0.0690(12) Uani 1 1 d D . . O3 O 0.6293(4) 0.4426(5) 0.43962(16) 0.0690(12) Uani 1 1 d D . . C44 C 0.0773(12) 0.7156(15) 0.2604(5) 0.0668(18) Uani 0.50 1 d PD . . O4 O 0.1521(8) 0.6180(11) 0.2754(3) 0.0668(18) Uani 0.50 1 d PD . . C45 C 0.0071(13) 0.8835(16) 0.2494(6) 0.072(5) Uani 0.50 1 d PD . . O5 O 0.0179(10) 0.995(2) 0.2162(5) 0.198(12) Uani 0.50 1 d PD . . O6 O 0.1749(8) 0.4751(11) 0.2367(3) 0.0668(18) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0426(3) 0.0231(3) 0.0217(3) -0.0013(3) 0.0096(2) -0.0011(3) N1 0.038(2) 0.036(2) 0.026(2) -0.008(2) 0.0063(19) -0.002(2) N2 0.042(2) 0.024(2) 0.022(2) -0.0014(18) 0.0094(18) -0.0025(19) N3 0.044(2) 0.0172(19) 0.018(2) -0.0009(16) 0.0070(18) -0.0029(18) N4 0.041(2) 0.022(2) 0.025(2) -0.0032(17) 0.0095(19) -0.0013(18) C1 0.041(3) 0.041(3) 0.032(3) -0.012(3) 0.006(3) 0.006(3) C2 0.052(4) 0.069(5) 0.043(4) -0.028(3) 0.001(3) 0.020(3) C3 0.058(4) 0.063(4) 0.039(4) -0.026(3) 0.006(3) 0.010(3) C4 0.044(3) 0.039(3) 0.030(3) -0.012(3) 0.011(3) -0.002(3) C5 0.041(3) 0.037(3) 0.022(3) -0.006(2) 0.009(2) -0.005(3) C6 0.044(3) 0.029(3) 0.019(3) -0.002(2) 0.008(2) -0.003(2) C7 0.049(3) 0.035(3) 0.023(3) -0.007(2) 0.003(2) 0.001(2) C8 0.047(3) 0.037(3) 0.032(3) 0.000(3) 0.003(3) 0.003(3) C9 0.040(3) 0.023(3) 0.028(3) 0.003(2) 0.008(2) -0.001(2) C10 0.040(3) 0.020(2) 0.031(3) 0.002(2) 0.009(2) -0.002(2) C11 0.040(3) 0.017(2) 0.028(3) -0.001(2) 0.009(2) -0.004(2) C12 0.044(3) 0.028(3) 0.031(3) -0.005(2) 0.011(3) 0.000(2) C13 0.049(3) 0.024(3) 0.029(3) -0.003(2) 0.013(3) -0.003(2) C14 0.048(3) 0.013(2) 0.024(3) 0.002(2) 0.010(2) -0.002(2) C15 0.049(3) 0.012(2) 0.024(3) 0.000(2) 0.010(2) -0.003(2) C16 0.046(3) 0.018(2) 0.019(2) 0.0023(19) 0.005(2) -0.001(2) C17 0.051(3) 0.025(3) 0.025(3) -0.004(2) 0.003(2) -0.001(2) C18 0.048(3) 0.026(3) 0.029(3) -0.003(2) 0.008(3) 0.002(2) C19 0.037(3) 0.024(3) 0.032(3) 0.001(2) 0.011(2) 0.000(2) C20 0.039(3) 0.035(3) 0.034(3) -0.007(2) 0.012(3) -0.001(2) C21 0.043(3) 0.035(3) 0.028(3) -0.005(2) 0.011(2) -0.001(2) C22 0.061(4) 0.043(3) 0.027(3) -0.006(3) 0.018(3) -0.015(3) C23 0.048(3) 0.041(3) 0.036(3) -0.012(3) 0.013(3) -0.015(3) C24 0.062(4) 0.055(4) 0.033(3) -0.005(3) 0.021(3) -0.017(3) C25 0.063(4) 0.055(4) 0.034(3) -0.015(3) 0.021(3) -0.026(3) N5 0.044(3) 0.032(2) 0.019(2) -0.0033(19) 0.0057(19) 0.006(2) O1 0.057(2) 0.036(2) 0.0184(19) -0.0070(16) 0.0023(17) 0.0109(18) C26 0.040(3) 0.040(3) 0.029(3) -0.010(2) 0.003(2) -0.002(2) C27A 0.054(3) 0.046(3) 0.057(3) -0.006(2) 0.013(2) 0.004(2) C28A 0.054(3) 0.046(3) 0.057(3) -0.006(2) 0.013(2) 0.004(2) C29A 0.054(3) 0.046(3) 0.057(3) -0.006(2) 0.013(2) 0.004(2) C30A 0.054(3) 0.046(3) 0.057(3) -0.006(2) 0.013(2) 0.004(2) C31A 0.054(3) 0.046(3) 0.057(3) -0.006(2) 0.013(2) 0.004(2) C27B 0.035(6) 0.025(6) 0.084(10) -0.008(5) 0.014(5) 0.001(4) C28B 0.035(6) 0.025(6) 0.084(10) -0.008(5) 0.014(5) 0.001(4) C29B 0.035(6) 0.025(6) 0.084(10) -0.008(5) 0.014(5) 0.001(4) C30B 0.035(6) 0.025(6) 0.084(10) -0.008(5) 0.014(5) 0.001(4) C31B 0.035(6) 0.025(6) 0.084(10) -0.008(5) 0.014(5) 0.001(4) C32 0.045(3) 0.020(2) 0.024(3) -0.001(2) 0.008(2) 0.000(2) C33 0.051(3) 0.019(2) 0.028(3) 0.000(2) 0.014(2) 0.000(2) C34 0.053(3) 0.022(3) 0.025(3) 0.000(2) 0.009(2) 0.001(2) C35 0.044(3) 0.020(2) 0.033(3) -0.006(2) 0.006(2) 0.002(2) C36 0.047(3) 0.019(2) 0.029(3) 0.001(2) 0.006(2) 0.003(2) N7 0.042(3) 0.029(2) 0.023(2) -0.0071(19) 0.008(2) -0.0005(19) O2 0.058(2) 0.039(2) 0.030(2) -0.0135(18) 0.0067(18) 0.000(2) C37 0.041(3) 0.042(3) 0.040(3) -0.018(3) 0.006(3) 0.000(3) C38 0.044(3) 0.034(3) 0.064(4) -0.009(3) 0.012(3) 0.005(3) C39 0.050(4) 0.042(4) 0.088(6) -0.009(4) 0.004(4) 0.004(3) C40 0.043(4) 0.077(6) 0.094(6) -0.047(5) 0.004(4) 0.013(4) C41 0.049(4) 0.134(8) 0.061(5) -0.041(6) 0.009(4) 0.016(5) C42 0.047(4) 0.103(6) 0.041(4) -0.017(4) 0.012(3) 0.008(4) C43 0.081(3) 0.053(2) 0.074(3) -0.012(2) 0.016(2) 0.004(2) O3 0.081(3) 0.053(2) 0.074(3) -0.012(2) 0.016(2) 0.004(2) C44 0.070(4) 0.080(5) 0.046(4) 0.021(3) -0.006(3) -0.012(3) O4 0.070(4) 0.080(5) 0.046(4) 0.021(3) -0.006(3) -0.012(3) C45 0.051(9) 0.066(10) 0.093(13) -0.009(9) -0.009(9) 0.017(7) O5 0.041(7) 0.41(4) 0.144(15) -0.138(19) 0.012(8) 0.020(13) O6 0.070(4) 0.080(5) 0.046(4) 0.021(3) -0.006(3) -0.012(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N4 2.058(4) . ? Zn1 N1 2.068(4) . ? Zn1 N3 2.070(4) . ? Zn1 N2 2.085(4) . ? Zn1 O1 2.101(4) 2_655 ? N1 C1 1.363(7) . ? N1 C4 1.381(7) . ? N2 C9 1.367(6) . ? N2 C6 1.368(6) . ? N3 C14 1.370(6) . ? N3 C11 1.374(6) . ? N4 C19 1.364(6) . ? N4 C16 1.381(6) . ? C1 C20 1.393(8) . ? C1 C2 1.448(8) . ? C2 C3 1.336(9) . ? C2 H2 0.9500 . ? C3 C4 1.453(8) . ? C3 H3 0.9500 . ? C4 C5 1.374(8) . ? C5 C6 1.413(7) . ? C5 C21 1.491(7) . ? C6 C7 1.439(8) . ? C7 C8 1.357(7) . ? C7 H7 0.9500 . ? C8 C9 1.444(8) . ? C8 H8 0.9500 . ? C9 C10 1.410(7) . ? C10 C11 1.394(7) . ? C10 C26 1.496(7) . ? C11 C12 1.439(7) . ? C12 C13 1.343(8) . ? C12 H12 0.9500 . ? C13 C14 1.455(7) . ? C13 H13 0.9500 . ? C14 C15 1.406(7) . ? C15 C16 1.401(7) . ? C15 C32 1.487(7) . ? C16 C17 1.427(7) . ? C17 C18 1.344(7) . ? C17 H17 0.9500 . ? C18 C19 1.447(8) . ? C18 H18 0.9500 . ? C19 C20 1.414(7) . ? C20 C37 1.493(8) . ? C21 C25 1.372(7) . ? C21 C22 1.385(8) . ? C22 C23 1.380(7) . ? C22 H22 0.9500 . ? C23 N5 1.337(6) . ? C23 H23 0.9500 . ? C24 N5 1.342(7) . ? C24 C25 1.371(8) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? N5 O1 1.342(5) . ? O1 Zn1 2.101(4) 2_645 ? C26 C31B 1.26(2) . ? C26 C27A 1.348(11) . ? C26 C31A 1.494(12) . ? C26 C27B 1.52(2) . ? C27A C28A 1.422(14) . ? C28A C29A 1.373(15) . ? C29A C30A 1.403(14) . ? C30A C31A 1.401(13) . ? C27B C28B 1.37(3) . ? C28B C29B 1.38(3) . ? C29B C30B 1.39(3) . ? C30B C31B 1.40(3) . ? C32 C33 1.393(7) . ? C32 C36 1.407(7) . ? C33 C34 1.373(7) . ? C33 H33 0.9500 . ? C34 N7 1.353(6) . ? C34 H34 0.9500 . ? C35 N7 1.356(7) . ? C35 C36 1.364(7) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N7 O2 1.317(5) . ? C37 C42 1.388(8) . ? C37 C38 1.396(9) . ? C38 C39 1.382(8) . ? C38 H38 0.9500 . ? C39 C40 1.362(10) . ? C39 H39 0.9500 . ? C40 C41 1.398(12) . ? C40 H40 0.9500 . ? C41 C42 1.359(10) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 O3 1.459(8) . ? C44 O4 1.369(14) . ? C45 O5 1.549(17) . ? 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 N4 Zn1 N1 89.06(16) . . ? N4 Zn1 N3 89.20(16) . . ? N1 Zn1 N3 162.74(16) . . ? N4 Zn1 N2 164.80(16) . . ? N1 Zn1 N2 88.97(16) . . ? N3 Zn1 N2 88.23(16) . . ? N4 Zn1 O1 93.33(15) . 2_655 ? N1 Zn1 O1 99.44(16) . 2_655 ? N3 Zn1 O1 97.80(15) . 2_655 ? N2 Zn1 O1 101.86(15) . 2_655 ? C1 N1 C4 108.1(4) . . ? C1 N1 Zn1 126.3(3) . . ? C4 N1 Zn1 125.6(4) . . ? C9 N2 C6 106.6(4) . . ? C9 N2 Zn1 127.0(3) . . ? C6 N2 Zn1 126.3(3) . . ? C14 N3 C11 107.3(4) . . ? C14 N3 Zn1 125.1(3) . . ? C11 N3 Zn1 127.5(3) . . ? C19 N4 C16 106.3(4) . . ? C19 N4 Zn1 125.4(3) . . ? C16 N4 Zn1 125.0(3) . . ? N1 C1 C20 125.7(5) . . ? N1 C1 C2 108.6(5) . . ? C20 C1 C2 125.7(5) . . ? C3 C2 C1 107.7(5) . . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 . . ? C2 C3 C4 107.8(5) . . ? C2 C3 H3 126.1 . . ? C4 C3 H3 126.1 . . ? C5 C4 N1 126.9(5) . . ? C5 C4 C3 125.3(5) . . ? N1 C4 C3 107.8(5) . . ? C4 C5 C6 125.9(5) . . ? C4 C5 C21 117.0(5) . . ? C6 C5 C21 117.1(5) . . ? N2 C6 C5 124.8(5) . . ? N2 C6 C7 109.7(4) . . ? C5 C6 C7 125.2(5) . . ? C8 C7 C6 107.1(5) . . ? C8 C7 H7 126.4 . . ? C6 C7 H7 126.4 . . ? C7 C8 C9 106.6(5) . . ? C7 C8 H8 126.7 . . ? C9 C8 H8 126.7 . . ? N2 C9 C10 125.7(5) . . ? N2 C9 C8 109.9(4) . . ? C10 C9 C8 124.4(5) . . ? C11 C10 C9 125.3(5) . . ? C11 C10 C26 117.3(4) . . ? C9 C10 C26 117.4(5) . . ? N3 C11 C10 125.8(4) . . ? N3 C11 C12 109.3(4) . . ? C10 C11 C12 124.9(5) . . ? C13 C12 C11 107.4(5) . . ? C13 C12 H12 126.3 . . ? C11 C12 H12 126.3 . . ? C12 C13 C14 107.4(5) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? N3 C14 C15 126.1(4) . . ? N3 C14 C13 108.6(5) . . ? C15 C14 C13 125.3(5) . . ? C16 C15 C14 125.5(5) . . ? C16 C15 C32 118.0(5) . . ? C14 C15 C32 116.5(4) . . ? N4 C16 C15 124.8(5) . . ? N4 C16 C17 109.4(4) . . ? C15 C16 C17 125.8(5) . . ? C18 C17 C16 107.9(5) . . ? C18 C17 H17 126.0 . . ? C16 C17 H17 126.0 . . ? C17 C18 C19 106.6(5) . . ? C17 C18 H18 126.7 . . ? C19 C18 H18 126.7 . . ? N4 C19 C20 125.1(5) . . ? N4 C19 C18 109.7(4) . . ? C20 C19 C18 125.2(5) . . ? C1 C20 C19 125.3(5) . . ? C1 C20 C37 116.9(5) . . ? C19 C20 C37 117.8(5) . . ? C25 C21 C22 116.5(5) . . ? C25 C21 C5 121.8(5) . . ? C22 C21 C5 121.8(5) . . ? C23 C22 C21 121.0(5) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? N5 C23 C22 119.8(5) . . ? N5 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? N5 C24 C25 119.5(5) . . ? N5 C24 H24 120.3 . . ? C25 C24 H24 120.2 . . ? C24 C25 C21 122.0(6) . . ? C24 C25 H25 119.0 . . ? C21 C25 H25 119.0 . . ? C23 N5 C24 121.1(5) . . ? C23 N5 O1 118.9(5) . . ? C24 N5 O1 120.0(4) . . ? N5 O1 Zn1 116.2(3) . 2_645 ? C31B C26 C27A 100.8(11) . . ? C27A C26 C31A 117.6(7) . . ? C31B C26 C10 127.9(10) . . ? C27A C26 C10 124.8(7) . . ? C31A C26 C10 117.6(6) . . ? C31B C26 C27B 121.6(13) . . ? C31A C26 C27B 125.6(9) . . ? C10 C26 C27B 110.1(9) . . ? C26 C27A C28A 122.2(9) . . ? C29A C28A C27A 120.3(9) . . ? C28A C29A C30A 120.6(9) . . ? C31A C30A C29A 119.9(9) . . ? C30A C31A C26 119.3(8) . . ? C28B C27B C26 114.5(16) . . ? C29B C28B C27B 122.9(19) . . ? C28B C29B C30B 119(2) . . ? C31B C30B C29B 120.3(19) . . ? C26 C31B C30B 121.8(18) . . ? C33 C32 C36 116.1(5) . . ? C33 C32 C15 122.8(4) . . ? C36 C32 C15 121.0(5) . . ? C34 C33 C32 121.2(5) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? N7 C34 C33 120.9(5) . . ? N7 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? N7 C35 C36 121.1(5) . . ? N7 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C35 C36 C32 121.1(5) . . ? C35 C36 H36 119.5 . . ? C32 C36 H36 119.5 . . ? O2 N7 C34 120.3(4) . . ? O2 N7 C35 120.2(4) . . ? C34 N7 C35 119.5(4) . . ? C42 C37 C38 116.9(6) . . ? C42 C37 C20 121.5(6) . . ? C38 C37 C20 121.6(5) . . ? C39 C38 C37 121.0(6) . . ? C39 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C40 C39 C38 120.7(8) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 119.4(7) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C42 C41 C40 119.5(7) . . ? C42 C41 H41 120.3 . . ? C40 C41 H41 120.3 . . ? C41 C42 C37 122.6(8) . . ? C41 C42 H42 118.7 . . ? C37 C42 H42 118.7 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.511 _refine_diff_density_min -0.859 _refine_diff_density_rms 0.134 data_e176a _database_code_depnum_ccdc_archive 'CCDC 279175' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H30 N6 O Zn' _chemical_formula_weight 712.10 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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.3493(15) _cell_length_b 13.7663(17) _cell_length_c 22.097(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.786(6) _cell_angle_gamma 90.00 _cell_volume 3391.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4499 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 27.45 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 0.769 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9271 _exptl_absorpt_correction_T_max 0.9699 _exptl_absorpt_process_details sadabs _exptl_special_details ; one phenyl group is disordered over two positions. No hydrogen atoms were introduced on disordered molecules and on solvant molecule. However,the missing hydrogen atoms have been added to the formula ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34149 _diffrn_reflns_av_R_equivalents 0.1238 _diffrn_reflns_av_sigmaI/netI 0.1256 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 27.54 _reflns_number_total 7794 _reflns_number_gt 4386 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0006P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7794 _refine_ls_number_parameters 449 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1389 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.1821 _refine_ls_wR_factor_gt 0.1573 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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 0.36873(4) 0.12630(4) 0.88107(2) 0.02369(16) Uani 1 1 d . . . N1 N 0.5098(3) 0.0281(3) 0.89420(15) 0.0228(8) Uani 1 1 d . . . N2 N 0.2746(3) 0.0331(3) 0.81558(15) 0.0226(8) Uani 1 1 d . . . N3 N 0.2075(3) 0.1928(3) 0.88749(15) 0.0255(8) Uani 1 1 d . . . N4 N 0.4441(3) 0.1915(3) 0.96381(15) 0.0247(8) Uani 1 1 d . . . C1 C 0.6171(4) 0.0408(3) 0.93408(19) 0.0249(10) Uani 1 1 d . . . C2 C 0.7022(4) -0.0307(3) 0.9217(2) 0.0322(11) Uani 1 1 d . . . H2 H 0.7819 -0.0393 0.9435 0.039 Uiso 1 1 calc R . . C3 C 0.6465(4) -0.0834(3) 0.8729(2) 0.0320(11) Uani 1 1 d . . . H3 H 0.6807 -0.1351 0.8536 0.038 Uiso 1 1 calc R . . C4 C 0.5264(4) -0.0468(3) 0.85551(19) 0.0237(9) Uani 1 1 d . . . C5 C 0.4397(4) -0.0791(3) 0.80578(18) 0.0210(9) Uani 1 1 d . . . C6 C 0.3212(4) -0.0457(3) 0.79013(19) 0.0235(9) Uani 1 1 d . . . C7 C 0.2291(4) -0.0905(3) 0.7453(2) 0.0292(10) Uani 1 1 d . . . H7 H 0.2381 -0.1457 0.7208 0.035 Uiso 1 1 calc R . . C8 C 0.1268(4) -0.0391(3) 0.7448(2) 0.0310(11) Uani 1 1 d . . . H8 H 0.0503 -0.0524 0.7204 0.037 Uiso 1 1 calc R . . C9 C 0.1562(4) 0.0398(3) 0.78819(18) 0.0256(10) Uani 1 1 d . . . C10 C 0.0742(4) 0.1097(3) 0.80160(19) 0.0257(10) Uani 1 1 d . . . C11 C 0.0997(4) 0.1810(3) 0.8477(2) 0.0274(10) Uani 1 1 d . . . C12 C 0.0186(4) 0.2554(4) 0.8588(2) 0.0361(12) Uani 1 1 d . . . H12 H -0.0615 0.2639 0.8375 0.043 Uiso 1 1 calc R . . C13 C 0.0766(4) 0.3110(4) 0.9048(2) 0.0382(12) Uani 1 1 d . . . H13 H 0.0450 0.3664 0.9219 0.046 Uiso 1 1 calc R . . C14 C 0.1940(4) 0.2718(3) 0.92342(19) 0.0289(10) Uani 1 1 d . . . C15 C 0.2805(4) 0.3069(3) 0.97189(19) 0.0286(10) Uani 1 1 d . A . C16 C 0.3962(4) 0.2677(3) 0.99089(19) 0.0285(10) Uani 1 1 d . . . C17 C 0.4847(4) 0.3040(4) 1.0411(2) 0.0391(12) Uani 1 1 d . . . H17 H 0.4744 0.3561 1.0679 0.047 Uiso 1 1 calc R . . C18 C 0.5840(4) 0.2508(4) 1.0431(2) 0.0389(12) Uani 1 1 d . . . H18 H 0.6573 0.2583 1.0716 0.047 Uiso 1 1 calc R . . C19 C 0.5597(4) 0.1802(3) 0.99431(19) 0.0267(10) Uani 1 1 d . . . C20 C 0.6424(4) 0.1123(3) 0.97964(18) 0.0257(10) Uani 1 1 d . . . C27 C 0.4790(3) -0.1514(3) 0.76280(19) 0.0218(9) Uani 1 1 d . . . C28 C 0.5245(4) -0.2428(3) 0.7814(2) 0.0295(10) Uani 1 1 d . . . H28 H 0.5278 -0.2637 0.8227 0.035 Uiso 1 1 calc R . . C29 C 0.5647(4) -0.3026(3) 0.7397(2) 0.0303(10) Uani 1 1 d . . . H29 H 0.5959 -0.3645 0.7534 0.036 Uiso 1 1 calc R . . N5 N 0.5620(3) -0.2783(3) 0.68108(15) 0.0236(8) Uani 1 1 d . . . C30 C 0.5170(4) -0.1910(3) 0.6633(2) 0.0319(11) Uani 1 1 d . . . H30 H 0.5141 -0.1721 0.6217 0.038 Uiso 1 1 calc R . . C31 C 0.4752(4) -0.1281(3) 0.70151(19) 0.0294(10) Uani 1 1 d . . . H31 H 0.4429 -0.0674 0.6861 0.035 Uiso 1 1 calc R . . C21 C -0.0489(4) 0.1072(3) 0.7633(2) 0.0333(11) Uani 1 1 d . . . C22 C -0.0682(5) 0.1259(4) 0.7009(2) 0.0450(13) Uani 1 1 d . . . H22 H -0.0019 0.1408 0.6818 0.054 Uiso 1 1 calc R . . C23 C -0.1816(5) 0.1233(5) 0.6659(3) 0.0581(16) Uani 1 1 d . . . H23 H -0.1928 0.1362 0.6230 0.070 Uiso 1 1 calc R . . C24 C -0.2778(5) 0.1024(4) 0.6918(3) 0.0610(18) Uani 1 1 d . . . H24 H -0.3560 0.1003 0.6672 0.073 Uiso 1 1 calc R . . C25 C -0.2614(5) 0.0844(5) 0.7534(3) 0.0635(18) Uani 1 1 d . . . H25 H -0.3287 0.0704 0.7719 0.076 Uiso 1 1 calc R . . C26 C -0.1486(4) 0.0861(4) 0.7892(2) 0.0470(14) Uani 1 1 d . . . H26 H -0.1385 0.0728 0.8321 0.056 Uiso 1 1 calc R . . C32 C 0.2503(4) 0.3938(3) 1.0074(2) 0.0318(11) Uani 1 1 d . . . C33 C 0.2325(14) 0.3704(10) 1.0699(7) 0.0537(18) Uani 0.520(9) 1 d P A 1 C34 C 0.2025(14) 0.4508(9) 1.1037(6) 0.0537(18) Uani 0.520(9) 1 d P A 1 C35 C 0.1989(5) 0.5525(4) 1.0763(3) 0.0560(16) Uani 1 1 d . . . C36' C 0.2846(14) 0.5666(9) 1.0324(6) 0.0537(18) Uani 0.480(9) 1 d P A 2 C37' C 0.3042(15) 0.4866(10) 0.9993(6) 0.0537(18) Uani 0.480(9) 1 d P A 2 C33' C 0.1938(15) 0.3891(11) 1.0545(7) 0.0537(18) Uani 0.480(9) 1 d P A 2 C34' C 0.1656(15) 0.4756(11) 1.0851(7) 0.0537(18) Uani 0.480(9) 1 d P A 2 C36 C 0.2082(13) 0.5637(8) 1.0185(6) 0.0537(18) Uani 0.520(9) 1 d P A 1 C37 C 0.2332(14) 0.4831(9) 0.9819(6) 0.0537(18) Uani 0.520(9) 1 d P A 1 C38 C 0.7690(4) 0.1216(3) 1.01344(19) 0.0282(10) Uani 1 1 d . . . C39 C 0.8571(5) 0.1507(5) 0.9839(3) 0.0589(17) Uani 1 1 d . . . H39 H 0.8399 0.1626 0.9408 0.071 Uiso 1 1 calc R . . C40 C 0.9726(5) 0.1630(5) 1.0171(3) 0.073(2) Uani 1 1 d . . . H40 H 1.0327 0.1839 0.9953 0.088 Uiso 1 1 calc R . . N6 N 1.0048(4) 0.1473(3) 1.0775(2) 0.0505(12) Uani 1 1 d . . . C41 C 0.9172(6) 0.1189(5) 1.1048(3) 0.069(2) Uani 1 1 d . . . H41 H 0.9359 0.1064 1.1478 0.083 Uiso 1 1 calc R . . C42 C 0.7990(5) 0.1057(5) 1.0750(2) 0.0597(18) Uani 1 1 d . . . H42 H 0.7398 0.0857 1.0976 0.072 Uiso 1 1 calc R . . C43 C 0.1637(7) 0.1762(6) 0.2318(4) 0.0868(13) Uani 1 1 d . . . O1 O 0.1688(4) 0.2376(4) 0.1772(2) 0.0868(13) Uani 1 1 d . . . 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 0.0236(3) 0.0245(3) 0.0234(3) -0.0002(2) 0.00571(18) 0.0016(2) N1 0.0191(17) 0.024(2) 0.0250(18) -0.0046(16) 0.0043(15) 0.0026(16) N2 0.0187(17) 0.025(2) 0.0246(18) 0.0010(16) 0.0051(14) 0.0015(16) N3 0.0251(19) 0.026(2) 0.0268(19) 0.0007(17) 0.0073(15) 0.0026(16) N4 0.0259(19) 0.025(2) 0.0238(18) -0.0031(17) 0.0068(15) 0.0003(16) C1 0.023(2) 0.028(3) 0.024(2) 0.004(2) 0.0058(18) -0.0018(19) C2 0.027(2) 0.034(3) 0.032(2) 0.000(2) -0.004(2) 0.011(2) C3 0.027(2) 0.030(3) 0.039(3) -0.005(2) 0.006(2) 0.007(2) C4 0.024(2) 0.024(2) 0.025(2) 0.005(2) 0.0112(18) 0.0008(19) C5 0.024(2) 0.020(2) 0.021(2) -0.0008(18) 0.0078(17) -0.0004(19) C6 0.022(2) 0.025(2) 0.024(2) -0.0033(19) 0.0059(17) -0.0011(19) C7 0.026(2) 0.030(3) 0.032(2) -0.008(2) 0.0052(19) -0.002(2) C8 0.022(2) 0.040(3) 0.030(2) -0.004(2) 0.0022(19) 0.001(2) C9 0.021(2) 0.034(3) 0.022(2) 0.002(2) 0.0038(17) -0.002(2) C10 0.024(2) 0.028(3) 0.025(2) 0.005(2) 0.0071(18) 0.004(2) C11 0.022(2) 0.031(3) 0.031(2) 0.006(2) 0.0093(19) 0.008(2) C12 0.032(3) 0.043(3) 0.033(3) 0.001(2) 0.005(2) 0.018(2) C13 0.038(3) 0.040(3) 0.038(3) -0.001(2) 0.010(2) 0.015(2) C14 0.033(2) 0.030(3) 0.027(2) 0.002(2) 0.012(2) 0.007(2) C15 0.037(3) 0.027(3) 0.025(2) -0.001(2) 0.014(2) 0.003(2) C16 0.035(3) 0.028(3) 0.025(2) -0.004(2) 0.0093(19) -0.001(2) C17 0.036(3) 0.043(3) 0.039(3) -0.021(3) 0.011(2) -0.005(2) C18 0.029(3) 0.045(3) 0.040(3) -0.019(3) 0.002(2) -0.006(2) C19 0.027(2) 0.029(3) 0.023(2) -0.002(2) 0.0044(18) -0.005(2) C20 0.024(2) 0.031(3) 0.022(2) 0.000(2) 0.0036(17) -0.002(2) C27 0.018(2) 0.020(2) 0.027(2) -0.0001(19) 0.0045(17) 0.0010(18) C28 0.040(3) 0.025(3) 0.025(2) 0.001(2) 0.011(2) 0.001(2) C29 0.036(3) 0.021(2) 0.034(3) 0.000(2) 0.008(2) 0.001(2) N5 0.0215(18) 0.024(2) 0.0261(19) -0.0020(17) 0.0051(15) -0.0018(16) C30 0.035(3) 0.035(3) 0.024(2) 0.003(2) 0.003(2) 0.005(2) C31 0.035(2) 0.025(2) 0.028(2) 0.001(2) 0.0068(19) 0.009(2) C21 0.027(2) 0.032(3) 0.038(3) -0.002(2) 0.002(2) 0.006(2) C22 0.038(3) 0.055(4) 0.041(3) 0.007(3) 0.008(2) 0.009(3) C23 0.044(3) 0.077(5) 0.045(3) 0.008(3) -0.013(3) 0.011(3) C24 0.030(3) 0.072(5) 0.072(4) 0.009(4) -0.016(3) 0.015(3) C25 0.024(3) 0.072(4) 0.092(5) 0.015(4) 0.005(3) 0.005(3) C26 0.026(3) 0.065(4) 0.050(3) 0.006(3) 0.008(2) 0.007(3) C32 0.037(3) 0.028(3) 0.032(2) -0.007(2) 0.012(2) 0.004(2) C33 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C34 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C35 0.059(4) 0.048(4) 0.063(4) -0.024(3) 0.015(3) 0.009(3) C36' 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C37' 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C33' 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C34' 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C36 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C37 0.077(5) 0.036(2) 0.058(4) -0.007(2) 0.038(4) 0.001(3) C38 0.026(2) 0.031(3) 0.027(2) 0.000(2) 0.0038(18) -0.002(2) C39 0.039(3) 0.092(5) 0.043(3) 0.025(3) 0.000(2) -0.008(3) C40 0.034(3) 0.111(6) 0.070(4) 0.041(4) 0.000(3) -0.014(4) N6 0.038(2) 0.062(3) 0.046(3) 0.012(2) -0.004(2) -0.007(2) C41 0.069(4) 0.085(5) 0.043(3) 0.033(3) -0.020(3) -0.031(4) C42 0.050(3) 0.084(5) 0.040(3) 0.021(3) -0.004(3) -0.027(3) C43 0.081(3) 0.096(3) 0.087(3) 0.005(2) 0.024(2) -0.006(3) O1 0.081(3) 0.096(3) 0.087(3) 0.005(2) 0.024(2) -0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N4 2.072(3) . ? Zn1 N1 2.074(3) . ? Zn1 N2 2.074(3) . ? Zn1 N3 2.075(3) . ? Zn1 N5 2.153(3) 2_656 ? N1 C1 1.374(5) . ? N1 C4 1.375(5) . ? N2 C9 1.370(5) . ? N2 C6 1.373(5) . ? N3 C14 1.373(5) . ? N3 C11 1.376(5) . ? N4 C19 1.366(5) . ? N4 C16 1.370(5) . ? C1 C20 1.399(6) . ? C1 C2 1.441(6) . ? C2 C3 1.354(6) . ? C2 H2 0.9500 . ? C3 C4 1.437(6) . ? C3 H3 0.9500 . ? C4 C5 1.403(6) . ? C5 C6 1.402(6) . ? C5 C27 1.500(6) . ? C6 C7 1.437(6) . ? C7 C8 1.358(6) . ? C7 H7 0.9500 . ? C8 C9 1.446(6) . ? C8 H8 0.9500 . ? C9 C10 1.408(6) . ? C10 C11 1.405(6) . ? C10 C21 1.493(6) . ? C11 C12 1.428(6) . ? C12 C13 1.343(6) . ? C12 H12 0.9500 . ? C13 C14 1.425(6) . ? C13 H13 0.9500 . ? C14 C15 1.397(6) . ? C15 C16 1.410(6) . ? C15 C32 1.504(6) . ? C16 C17 1.440(6) . ? C17 C18 1.338(6) . ? C17 H17 0.9500 . ? C18 C19 1.440(6) . ? C18 H18 0.9500 . ? C19 C20 1.406(6) . ? C20 C38 1.496(6) . ? C27 C31 1.385(6) . ? C27 C28 1.392(6) . ? C28 C29 1.375(6) . ? C28 H28 0.9500 . ? C29 N5 1.334(5) . ? C29 H29 0.9500 . ? N5 C30 1.335(5) . ? N5 Zn1 2.153(3) 2_646 ? C30 C31 1.356(6) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C21 C22 1.380(6) . ? C21 C26 1.391(6) . ? C22 C23 1.373(7) . ? C22 H22 0.9500 . ? C23 C24 1.356(8) . ? C23 H23 0.9500 . ? C24 C25 1.363(8) . ? C24 H24 0.9500 . ? C25 C26 1.373(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C32 C33' 1.323(16) . ? C32 C37 1.351(13) . ? C32 C37' 1.441(14) . ? C32 C33 1.470(15) . ? C33 C34 1.411(16) . ? C34 C35 1.523(14) . ? C35 C34' 1.152(15) . ? C35 C36 1.309(12) . ? C35 C36' 1.509(14) . ? C36' C37' 1.363(16) . ? C33' C34' 1.434(18) . ? C36 C37 1.432(15) . ? C38 C39 1.352(7) . ? C38 C42 1.356(6) . ? C39 C40 1.387(7) . ? C39 H39 0.9500 . ? C40 N6 1.334(7) . ? C40 H40 0.9500 . ? N6 C41 1.315(7) . ? C41 C42 1.391(7) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 O1 1.482(8) . ? 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 N4 Zn1 N1 88.76(13) . . ? N4 Zn1 N2 163.14(13) . . ? N1 Zn1 N2 88.73(13) . . ? N4 Zn1 N3 88.42(13) . . ? N1 Zn1 N3 161.03(14) . . ? N2 Zn1 N3 88.55(13) . . ? N4 Zn1 N5 99.13(14) . 2_656 ? N1 Zn1 N5 97.04(13) . 2_656 ? N2 Zn1 N5 97.72(13) . 2_656 ? N3 Zn1 N5 101.93(13) . 2_656 ? C1 N1 C4 106.6(3) . . ? C1 N1 Zn1 125.1(3) . . ? C4 N1 Zn1 126.4(3) . . ? C9 N2 C6 107.1(3) . . ? C9 N2 Zn1 127.0(3) . . ? C6 N2 Zn1 125.9(3) . . ? C14 N3 C11 106.3(4) . . ? C14 N3 Zn1 125.8(3) . . ? C11 N3 Zn1 126.5(3) . . ? C19 N4 C16 107.1(4) . . ? C19 N4 Zn1 125.8(3) . . ? C16 N4 Zn1 125.8(3) . . ? N1 C1 C20 126.1(4) . . ? N1 C1 C2 109.6(4) . . ? C20 C1 C2 124.3(4) . . ? C3 C2 C1 106.7(4) . . ? C3 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? C2 C3 C4 107.7(4) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? N1 C4 C5 124.6(4) . . ? N1 C4 C3 109.3(4) . . ? C5 C4 C3 126.1(4) . . ? C6 C5 C4 126.1(4) . . ? C6 C5 C27 116.5(4) . . ? C4 C5 C27 117.3(4) . . ? N2 C6 C5 125.7(4) . . ? N2 C6 C7 109.6(4) . . ? C5 C6 C7 124.7(4) . . ? C8 C7 C6 107.1(4) . . ? C8 C7 H7 126.5 . . ? C6 C7 H7 126.5 . . ? C7 C8 C9 107.1(4) . . ? C7 C8 H8 126.4 . . ? C9 C8 H8 126.4 . . ? N2 C9 C10 125.8(4) . . ? N2 C9 C8 109.2(4) . . ? C10 C9 C8 125.0(4) . . ? C11 C10 C9 125.2(4) . . ? C11 C10 C21 118.1(4) . . ? C9 C10 C21 116.8(4) . . ? N3 C11 C10 125.7(4) . . ? N3 C11 C12 109.3(4) . . ? C10 C11 C12 125.0(4) . . ? C13 C12 C11 107.4(4) . . ? C13 C12 H12 126.3 . . ? C11 C12 H12 126.3 . . ? C12 C13 C14 107.6(4) . . ? C12 C13 H13 126.2 . . ? C14 C13 H13 126.2 . . ? N3 C14 C15 125.4(4) . . ? N3 C14 C13 109.4(4) . . ? C15 C14 C13 125.1(4) . . ? C14 C15 C16 125.3(4) . . ? C14 C15 C32 118.6(4) . . ? C16 C15 C32 116.1(4) . . ? N4 C16 C15 126.0(4) . . ? N4 C16 C17 109.0(4) . . ? C15 C16 C17 125.0(4) . . ? C18 C17 C16 107.3(4) . . ? C18 C17 H17 126.4 . . ? C16 C17 H17 126.4 . . ? C17 C18 C19 107.6(4) . . ? C17 C18 H18 126.2 . . ? C19 C18 H18 126.2 . . ? N4 C19 C20 125.6(4) . . ? N4 C19 C18 109.0(4) . . ? C20 C19 C18 125.4(4) . . ? C1 C20 C19 125.3(4) . . ? C1 C20 C38 118.0(4) . . ? C19 C20 C38 116.6(4) . . ? C31 C27 C28 116.1(4) . . ? C31 C27 C5 120.4(4) . . ? C28 C27 C5 123.4(4) . . ? C29 C28 C27 119.7(4) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? N5 C29 C28 123.3(4) . . ? N5 C29 H29 118.3 . . ? C28 C29 H29 118.3 . . ? C29 N5 C30 116.8(4) . . ? C29 N5 Zn1 121.4(3) . 2_646 ? C30 N5 Zn1 121.8(3) . 2_646 ? N5 C30 C31 123.4(4) . . ? N5 C30 H30 118.3 . . ? C31 C30 H30 118.3 . . ? C30 C31 C27 120.7(4) . . ? C30 C31 H31 119.7 . . ? C27 C31 H31 119.7 . . ? C22 C21 C26 117.5(4) . . ? C22 C21 C10 121.2(4) . . ? C26 C21 C10 121.2(4) . . ? C23 C22 C21 120.9(5) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C24 C23 C22 120.8(5) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 119.4(5) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C24 C25 C26 120.7(6) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 120.6(5) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C33' C32 C37 108.6(8) . . ? C33' C32 C37' 114.8(9) . . ? C37 C32 C33 123.9(8) . . ? C37' C32 C33 116.5(9) . . ? C33' C32 C15 124.2(8) . . ? C37 C32 C15 122.4(6) . . ? C37' C32 C15 119.8(6) . . ? C33 C32 C15 113.6(7) . . ? C34 C33 C32 114.5(10) . . ? C33 C34 C35 120.1(10) . . ? C34' C35 C36 111.2(10) . . ? C34' C35 C36' 119.9(9) . . ? C36 C35 C34 119.7(8) . . ? C36' C35 C34 113.7(8) . . ? C37' C36' C35 115.4(10) . . ? C36' C37' C32 122.3(10) . . ? C32 C33' C34' 120.9(12) . . ? C35 C34' C33' 125.0(12) . . ? C35 C36 C37 121.4(10) . . ? C32 C37 C36 119.8(10) . . ? C39 C38 C42 117.5(5) . . ? C39 C38 C20 120.8(4) . . ? C42 C38 C20 121.6(4) . . ? C38 C39 C40 119.5(5) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? N6 C40 C39 124.3(5) . . ? N6 C40 H40 117.9 . . ? C39 C40 H40 117.9 . . ? C41 N6 C40 114.6(5) . . ? N6 C41 C42 124.5(5) . . ? N6 C41 H41 117.7 . . ? C42 C41 H41 117.7 . . ? C38 C42 C41 119.5(5) . . ? C38 C42 H42 120.2 . . ? C41 C42 H42 120.2 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.795 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.097 data_e334a _database_code_depnum_ccdc_archive 'CCDC 279176' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43.25 H31.50 N6 O3.50 Zn' _chemical_formula_weight 756.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.961(2) _cell_length_b 9.2045(5) _cell_length_c 24.5855(16) _cell_angle_alpha 90.00 _cell_angle_beta 118.492(4) _cell_angle_gamma 90.00 _cell_volume 7550.0(8) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3310 _cell_measurement_theta_min 2.59 _cell_measurement_theta_max 21.73 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3128 _exptl_absorpt_coefficient_mu 0.700 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8613 _exptl_absorpt_correction_T_max 0.9861 _exptl_absorpt_process_details sadabs _exptl_special_details ; No hydrogen atoms were introduced on disordered molecules and on solvant molecules . However,the missing hydrogen atoms have been added to the formula ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33747 _diffrn_reflns_av_R_equivalents 0.0869 _diffrn_reflns_av_sigmaI/netI 0.0992 _diffrn_reflns_limit_h_min -49 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 27.53 _reflns_number_total 8669 _reflns_number_gt 4813 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.1600P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8669 _refine_ls_number_parameters 485 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1550 _refine_ls_R_factor_gt 0.0866 _refine_ls_wR_factor_ref 0.2922 _refine_ls_wR_factor_gt 0.2546 _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_restrained_S_all 1.215 _refine_ls_shift/su_max 0.002 _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 0.70152(2) 0.37517(7) 0.89080(3) 0.0278(2) Uani 1 1 d . . 1 N1 N 0.72369(14) 0.4509(5) 0.9802(2) 0.0268(11) Uani 1 1 d . A 1 N2 N 0.64625(15) 0.3504(5) 0.8863(2) 0.0306(11) Uani 1 1 d . A 1 N3 N 0.68311(15) 0.2474(5) 0.8139(2) 0.0306(11) Uani 1 1 d . A 1 N4 N 0.75936(14) 0.3600(5) 0.9043(2) 0.0262(11) Uani 1 1 d . A 1 C1 C 0.76272(18) 0.4861(6) 1.0197(3) 0.0289(13) Uani 1 1 d . A 1 C2 C 0.76686(18) 0.5236(6) 1.0796(3) 0.0286(13) Uani 1 1 d . A 1 H2 H 0.7908 0.5507 1.1155 0.034 Uiso 1 1 calc R A 1 C3 C 0.72987(19) 0.5127(6) 1.0745(3) 0.0326(14) Uani 1 1 d . A 1 H3 H 0.7231 0.5295 1.1066 0.039 Uiso 1 1 calc R A 1 C4 C 0.70238(17) 0.4709(6) 1.0116(3) 0.0270(13) Uani 1 1 d . A 1 C5 C 0.66051(18) 0.4561(6) 0.9869(3) 0.0289(13) Uani 1 1 d . A 1 C6 C 0.63454(19) 0.4036(6) 0.9277(3) 0.0318(14) Uani 1 1 d . A 1 C7 C 0.59171(18) 0.3992(7) 0.9001(3) 0.0356(15) Uani 1 1 d . A 1 H7 H 0.5759 0.4305 0.9184 0.043 Uiso 1 1 calc R A 1 C8 C 0.5781(2) 0.3423(7) 0.8430(3) 0.0427(16) Uani 1 1 d . A 1 H8 H 0.5508 0.3263 0.8138 0.051 Uiso 1 1 calc R A 1 C9 C 0.61189(18) 0.3100(7) 0.8341(3) 0.0320(14) Uani 1 1 d . A 1 C10 C 0.61105(18) 0.2389(7) 0.7837(3) 0.0337(14) Uani 1 1 d . A 1 C11 C 0.64400(19) 0.2030(7) 0.7760(3) 0.0339(14) Uani 1 1 d . A 1 C12 C 0.6424(2) 0.1135(7) 0.7259(3) 0.0394(15) Uani 1 1 d . A 1 H12 H 0.6194 0.0674 0.6940 0.047 Uiso 1 1 calc R A 1 C13 C 0.6810(2) 0.1100(7) 0.7345(3) 0.0399(16) Uani 1 1 d . A 1 H13 H 0.6896 0.0589 0.7094 0.048 Uiso 1 1 calc R A 1 C14 C 0.70615(18) 0.1965(6) 0.7880(3) 0.0297(13) Uani 1 1 d . A 1 C15 C 0.74567(17) 0.2311(6) 0.8080(3) 0.0261(12) Uani 1 1 d . A 1 C16 C 0.77033(18) 0.3121(6) 0.8615(3) 0.0288(13) Uani 1 1 d . A 1 C17 C 0.81087(18) 0.3613(6) 0.8797(3) 0.0320(14) Uani 1 1 d . A 1 H17 H 0.8255 0.3450 0.8578 0.038 Uiso 1 1 calc R A 1 C18 C 0.82385(19) 0.4343(6) 0.9334(3) 0.0330(14) Uani 1 1 d . A 1 H18 H 0.8492 0.4797 0.9565 0.040 Uiso 1 1 calc R A 1 C19 C 0.79184(17) 0.4303(6) 0.9493(3) 0.0268(13) Uani 1 1 d . A 1 C20 C 0.79422(18) 0.4875(6) 1.0047(3) 0.0284(13) Uani 1 1 d . A 1 C21 C 0.64258(18) 0.5059(7) 1.0260(3) 0.0322(14) Uani 1 1 d . A 1 C22 C 0.6486(2) 0.6484(7) 1.0487(3) 0.0394(16) Uani 1 1 d . A 1 H22 H 0.6641 0.7130 1.0387 0.047 Uiso 1 1 calc R A 1 C23 C 0.6326(2) 0.6978(9) 1.0853(3) 0.0513(19) Uani 1 1 d . A 1 H23 H 0.6380 0.7938 1.1013 0.062 Uiso 1 1 calc R A 1 C24 C 0.6088(2) 0.6070(9) 1.0984(3) 0.054(2) Uani 1 1 d . A 1 H24 H 0.5969 0.6414 1.1223 0.064 Uiso 1 1 calc R A 1 C25 C 0.6023(2) 0.4669(9) 1.0769(3) 0.0515(19) Uani 1 1 d . A 1 H25 H 0.5863 0.4038 1.0866 0.062 Uiso 1 1 calc R A 1 C26 C 0.61909(19) 0.4168(8) 1.0411(3) 0.0412(16) Uani 1 1 d . A 1 H26 H 0.6144 0.3193 1.0267 0.049 Uiso 1 1 calc R A 1 C27 C 0.57039(19) 0.2024(8) 0.7296(3) 0.0411(16) Uani 1 1 d . A 1 C28 C 0.5499(2) 0.3105(10) 0.6862(4) 0.058(2) Uani 1 1 d . A 1 H28 H 0.5607 0.4057 0.6911 0.070 Uiso 1 1 calc R A 1 C29 C 0.5138(3) 0.2759(11) 0.6363(4) 0.070(3) Uani 1 1 d . A 1 H29 H 0.4997 0.3503 0.6072 0.084 Uiso 1 1 calc R A 1 C30A C 0.4978(3) 0.1480(12) 0.6266(4) 0.086(2) Uani 0.50 1 d P A 1 N6B N 0.4978(3) 0.1480(12) 0.6266(4) 0.086(2) Uani 0.50 1 d P A 1 O2B O 0.4675(4) 0.1244(16) 0.5771(6) 0.086(2) Uani 0.50 1 d P A 1 C31 C 0.5169(3) 0.0394(12) 0.6717(5) 0.090(3) Uani 1 1 d . A 1 H31 H 0.5047 -0.0528 0.6682 0.107 Uiso 1 1 calc R A 1 C32 C 0.5538(3) 0.0714(10) 0.7212(4) 0.071(3) Uani 1 1 d . A 1 H32 H 0.5679 -0.0028 0.7505 0.085 Uiso 1 1 calc R A 1 C33 C 0.76342(18) 0.1826(6) 0.7686(3) 0.0288(13) Uani 1 1 d . A 1 C34 C 0.74611(19) 0.2211(6) 0.7060(3) 0.0329(14) Uani 1 1 d . A 1 H34 H 0.7222 0.2771 0.6881 0.039 Uiso 1 1 calc R A 1 C35 C 0.76327(19) 0.1788(7) 0.6694(3) 0.0324(14) Uani 1 1 d . A 1 H35 H 0.7507 0.2035 0.6267 0.039 Uiso 1 1 calc R A 1 N5 N 0.79731(15) 0.1036(5) 0.6945(2) 0.0306(11) Uani 1 1 d . A 1 O1 O 0.81436(13) 0.0731(5) 0.6594(2) 0.0362(10) Uani 1 1 d . . 1 C36 C 0.81499(19) 0.0623(7) 0.7539(3) 0.0332(14) Uani 1 1 d . A 1 H36 H 0.8389 0.0061 0.7699 0.040 Uiso 1 1 calc R A 1 C37 C 0.79908(18) 0.1001(6) 0.7923(3) 0.0318(14) Uani 1 1 d . A 1 H37 H 0.8121 0.0706 0.8344 0.038 Uiso 1 1 calc R A 1 C38 C 0.83285(17) 0.5533(6) 1.0509(3) 0.0276(13) Uani 1 1 d . A 1 C39 C 0.83376(19) 0.6926(6) 1.0744(3) 0.0329(14) Uani 1 1 d . A 1 H39 H 0.8097 0.7466 1.0607 0.039 Uiso 1 1 calc R A 1 C40 C 0.8702(2) 0.7518(7) 1.1180(3) 0.0456(17) Uani 1 1 d . A 1 H40 H 0.8707 0.8458 1.1343 0.055 Uiso 1 1 calc R A 1 N6A N 0.9043(2) 0.6789(8) 1.1373(4) 0.0668(19) Uani 0.50 1 d P A 1 C30B C 0.9043(2) 0.6789(8) 1.1373(4) 0.0668(19) Uani 0.50 1 d P A 1 O2A O 0.9375(3) 0.7314(11) 1.1806(6) 0.0668(19) Uani 0.50 1 d P A 1 C41 C 0.9038(2) 0.5409(8) 1.1139(4) 0.061(2) Uani 1 1 d . A 1 H41 H 0.9282 0.4888 1.1276 0.073 Uiso 1 1 calc R A 1 C42 C 0.86880(19) 0.4801(7) 1.0718(3) 0.0386(15) Uani 1 1 d . A 1 H42 H 0.8690 0.3856 1.0564 0.046 Uiso 1 1 calc R A 1 C43 C 0.4249(5) 0.062(2) 0.4303(8) 0.100(4) Uiso 0.676(14) 1 d PD B 1 O3 O 0.4721(3) 0.1039(13) 0.4934(5) 0.100(4) Uiso 0.676(14) 1 d PD B 1 O4 O 0.9870(6) 0.840(2) 0.1216(9) 0.056(5) Uiso 0.25 1 d PD . . C44 C 0.9708(8) 0.796(3) 0.0554(10) 0.042(6) Uiso 0.25 1 d PD . . O5 O 0.9108(7) 0.797(3) 0.2869(12) 0.079(7) Uiso 0.25 1 d P . . O6 O 0.4739(4) -0.0155(15) 0.5161(6) 0.039(5) Uiso 0.324(14) 1 d PD B 2 C46 C 0.4499(8) 0.005(3) 0.4473(9) 0.064(8) Uiso 0.324(14) 1 d PD B 2 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 0.0406(4) 0.0275(4) 0.0288(4) -0.0027(3) 0.0274(3) -0.0018(3) N1 0.037(3) 0.028(3) 0.025(3) -0.002(2) 0.023(2) -0.002(2) N2 0.036(3) 0.033(3) 0.032(3) -0.003(2) 0.024(2) -0.003(2) N3 0.044(3) 0.032(3) 0.027(3) -0.006(2) 0.026(2) -0.002(2) N4 0.038(3) 0.027(3) 0.026(2) 0.000(2) 0.025(2) 0.003(2) C1 0.043(4) 0.023(3) 0.031(3) 0.003(2) 0.026(3) 0.004(3) C2 0.038(3) 0.031(3) 0.024(3) 0.002(2) 0.021(3) 0.001(3) C3 0.055(4) 0.027(3) 0.030(3) 0.002(3) 0.031(3) 0.001(3) C4 0.046(3) 0.022(3) 0.028(3) 0.006(2) 0.028(3) 0.005(2) C5 0.043(3) 0.025(3) 0.033(3) -0.001(3) 0.030(3) 0.002(3) C6 0.044(4) 0.030(3) 0.039(4) 0.001(3) 0.035(3) 0.001(3) C7 0.035(3) 0.042(4) 0.039(4) -0.003(3) 0.026(3) 0.003(3) C8 0.042(4) 0.048(4) 0.046(4) -0.003(3) 0.028(3) -0.001(3) C9 0.036(3) 0.035(3) 0.030(3) 0.000(3) 0.020(3) 0.001(3) C10 0.039(3) 0.036(3) 0.035(3) -0.004(3) 0.025(3) -0.003(3) C11 0.047(4) 0.034(3) 0.030(3) -0.003(3) 0.025(3) -0.001(3) C12 0.053(4) 0.039(4) 0.035(4) -0.010(3) 0.028(3) -0.007(3) C13 0.057(4) 0.036(4) 0.040(4) -0.012(3) 0.035(3) -0.003(3) C14 0.044(4) 0.030(3) 0.025(3) -0.004(3) 0.025(3) -0.003(3) C15 0.042(3) 0.022(3) 0.027(3) 0.002(2) 0.026(3) 0.006(2) C16 0.045(3) 0.026(3) 0.031(3) 0.006(3) 0.030(3) 0.006(3) C17 0.041(3) 0.030(3) 0.041(4) 0.004(3) 0.033(3) 0.009(3) C18 0.044(4) 0.028(3) 0.041(4) -0.001(3) 0.032(3) 0.000(3) C19 0.041(3) 0.022(3) 0.033(3) 0.003(2) 0.030(3) 0.003(2) C20 0.044(3) 0.020(3) 0.033(3) 0.000(2) 0.027(3) 0.002(2) C21 0.042(3) 0.036(3) 0.029(3) 0.004(3) 0.025(3) 0.006(3) C22 0.051(4) 0.046(4) 0.034(4) 0.001(3) 0.031(3) 0.009(3) C23 0.069(5) 0.056(5) 0.043(4) -0.009(4) 0.038(4) 0.010(4) C24 0.066(5) 0.070(5) 0.046(4) 0.004(4) 0.044(4) 0.018(4) C25 0.060(5) 0.061(5) 0.061(5) 0.013(4) 0.050(4) 0.010(4) C26 0.044(4) 0.051(4) 0.042(4) 0.003(3) 0.032(3) 0.002(3) C27 0.041(4) 0.048(4) 0.044(4) -0.012(3) 0.028(3) -0.001(3) C28 0.047(4) 0.071(5) 0.061(5) 0.014(4) 0.029(4) 0.001(4) C29 0.053(5) 0.083(7) 0.063(6) 0.021(5) 0.020(5) 0.008(5) C30A 0.061(5) 0.118(7) 0.069(5) -0.037(5) 0.022(4) -0.009(5) N6B 0.061(5) 0.118(7) 0.069(5) -0.037(5) 0.022(4) -0.009(5) O2B 0.061(5) 0.118(7) 0.069(5) -0.037(5) 0.022(4) -0.009(5) C31 0.064(6) 0.075(7) 0.105(9) -0.026(6) 0.020(6) -0.011(5) C32 0.065(6) 0.050(5) 0.071(6) -0.005(4) 0.012(5) -0.010(4) C33 0.040(3) 0.026(3) 0.030(3) 0.002(3) 0.024(3) 0.002(3) C34 0.046(4) 0.033(3) 0.032(3) 0.005(3) 0.029(3) 0.011(3) C35 0.051(4) 0.033(3) 0.025(3) 0.005(3) 0.028(3) 0.004(3) N5 0.041(3) 0.034(3) 0.032(3) -0.005(2) 0.031(2) -0.001(2) O1 0.057(3) 0.035(2) 0.038(2) -0.0090(19) 0.040(2) -0.004(2) C36 0.042(3) 0.035(3) 0.032(3) -0.003(3) 0.025(3) 0.006(3) C37 0.046(4) 0.033(3) 0.026(3) -0.002(3) 0.025(3) 0.005(3) C38 0.041(3) 0.021(3) 0.032(3) -0.003(2) 0.027(3) -0.004(2) C39 0.047(4) 0.026(3) 0.035(3) 0.000(3) 0.028(3) 0.001(3) C40 0.061(5) 0.033(4) 0.045(4) -0.006(3) 0.027(4) -0.009(3) N6A 0.048(3) 0.037(3) 0.084(5) -0.011(3) 0.006(3) -0.010(3) C30B 0.048(3) 0.037(3) 0.084(5) -0.011(3) 0.006(3) -0.010(3) O2A 0.048(3) 0.037(3) 0.084(5) -0.011(3) 0.006(3) -0.010(3) C41 0.043(4) 0.045(5) 0.085(6) -0.009(4) 0.024(4) 0.003(4) C42 0.042(4) 0.027(3) 0.053(4) -0.004(3) 0.027(3) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N3 2.046(5) . ? Zn1 N2 2.060(5) . ? Zn1 N4 2.063(5) . ? Zn1 N1 2.065(5) . ? Zn1 O1 2.120(4) 4_656 ? N1 C1 1.367(7) . ? N1 C4 1.370(7) . ? N2 C9 1.376(8) . ? N2 C6 1.379(7) . ? N3 C11 1.385(8) . ? N3 C14 1.386(7) . ? N4 C19 1.364(8) . ? N4 C16 1.378(7) . ? C1 C20 1.409(8) . ? C1 C2 1.447(8) . ? C2 C3 1.353(8) . ? C2 H2 0.9500 . ? C3 C4 1.445(8) . ? C3 H3 0.9500 . ? C4 C5 1.412(8) . ? C5 C6 1.399(9) . ? C5 C21 1.490(7) . ? C6 C7 1.433(8) . ? C7 C8 1.348(9) . ? C7 H7 0.9500 . ? C8 C9 1.433(8) . ? C8 H8 0.9500 . ? C9 C10 1.386(8) . ? C10 C11 1.391(8) . ? C10 C27 1.519(9) . ? C11 C12 1.458(8) . ? C12 C13 1.378(9) . ? C12 H12 0.9500 . ? C13 C14 1.441(9) . ? C13 H13 0.9500 . ? C14 C15 1.375(8) . ? C15 C16 1.409(8) . ? C15 C33 1.489(7) . ? C16 C17 1.455(8) . ? C17 C18 1.349(9) . ? C17 H17 0.9500 . ? C18 C19 1.443(8) . ? C18 H18 0.9500 . ? C19 C20 1.423(8) . ? C20 C38 1.489(8) . ? C21 C26 1.386(9) . ? C21 C22 1.401(9) . ? C22 C23 1.378(8) . ? C22 H22 0.9500 . ? C23 C24 1.376(11) . ? C23 H23 0.9500 . ? C24 C25 1.371(11) . ? C24 H24 0.9500 . ? C25 C26 1.387(9) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.330(11) . ? C27 C28 1.392(10) . ? C28 C29 1.372(12) . ? C28 H28 0.9500 . ? C29 C30A 1.294(13) . ? C29 H29 0.9500 . ? C30A O2B 1.231(13) . ? C31 C32 1.381(12) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.400(8) . ? C33 C37 1.413(8) . ? C34 C35 1.395(8) . ? C34 H34 0.9500 . ? C35 N5 1.329(8) . ? C35 H35 0.9500 . ? N5 O1 1.331(5) . ? N5 C36 1.339(8) . ? O1 Zn1 2.121(4) 4_646 ? C36 C37 1.387(8) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C42 1.382(8) . ? C38 C39 1.401(8) . ? C39 C40 1.395(9) . ? C39 H39 0.9500 . ? C40 N6A 1.327(10) . ? C40 H40 0.9500 . ? N6A O2A 1.294(11) . ? C41 C42 1.355(10) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 O3 1.762(15) . ? O4 C44 1.499(18) . ? O6 C46 1.502(17) . ? 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 89.84(19) . . ? N3 Zn1 N4 88.75(19) . . ? N2 Zn1 N4 168.41(19) . . ? N3 Zn1 N1 164.64(19) . . ? N2 Zn1 N1 88.93(19) . . ? N4 Zn1 N1 89.39(18) . . ? N3 Zn1 O1 94.51(18) . 4_656 ? N2 Zn1 O1 93.70(18) . 4_656 ? N4 Zn1 O1 97.87(17) . 4_656 ? N1 Zn1 O1 100.85(18) . 4_656 ? C1 N1 C4 107.5(5) . . ? C1 N1 Zn1 126.0(4) . . ? C4 N1 Zn1 126.5(4) . . ? C9 N2 C6 106.8(5) . . ? C9 N2 Zn1 124.6(4) . . ? C6 N2 Zn1 126.8(4) . . ? C11 N3 C14 107.5(5) . . ? C11 N3 Zn1 125.0(4) . . ? C14 N3 Zn1 127.4(4) . . ? C19 N4 C16 106.6(5) . . ? C19 N4 Zn1 125.4(3) . . ? C16 N4 Zn1 125.8(4) . . ? N1 C1 C20 125.8(5) . . ? N1 C1 C2 109.4(5) . . ? C20 C1 C2 124.8(6) . . ? C3 C2 C1 106.5(5) . . ? C3 C2 H2 126.8 . . ? C1 C2 H2 126.8 . . ? C2 C3 C4 107.9(5) . . ? C2 C3 H3 126.1 . . ? C4 C3 H3 126.1 . . ? N1 C4 C5 126.2(5) . . ? N1 C4 C3 108.6(5) . . ? C5 C4 C3 125.2(5) . . ? C6 C5 C4 124.8(5) . . ? C6 C5 C21 117.8(5) . . ? C4 C5 C21 117.4(5) . . ? N2 C6 C5 125.1(5) . . ? N2 C6 C7 109.4(5) . . ? C5 C6 C7 125.4(5) . . ? C8 C7 C6 106.8(6) . . ? C8 C7 H7 126.6 . . ? C6 C7 H7 126.6 . . ? C7 C8 C9 108.3(6) . . ? C7 C8 H8 125.9 . . ? C9 C8 H8 125.9 . . ? N2 C9 C10 124.7(5) . . ? N2 C9 C8 108.7(5) . . ? C10 C9 C8 126.4(6) . . ? C9 C10 C11 126.4(6) . . ? C9 C10 C27 117.9(5) . . ? C11 C10 C27 115.6(5) . . ? N3 C11 C10 125.7(5) . . ? N3 C11 C12 109.5(5) . . ? C10 C11 C12 124.8(6) . . ? C13 C12 C11 105.7(6) . . ? C13 C12 H12 127.2 . . ? C11 C12 H12 127.2 . . ? C12 C13 C14 108.7(5) . . ? C12 C13 H13 125.6 . . ? C14 C13 H13 125.6 . . ? C15 C14 N3 125.2(5) . . ? C15 C14 C13 126.2(5) . . ? N3 C14 C13 108.5(5) . . ? C14 C15 C16 125.7(5) . . ? C14 C15 C33 116.9(5) . . ? C16 C15 C33 117.4(5) . . ? N4 C16 C15 125.0(5) . . ? N4 C16 C17 109.0(5) . . ? C15 C16 C17 125.9(5) . . ? C18 C17 C16 107.2(5) . . ? C18 C17 H17 126.4 . . ? C16 C17 H17 126.4 . . ? C17 C18 C19 106.9(6) . . ? C17 C18 H18 126.5 . . ? C19 C18 H18 126.5 . . ? N4 C19 C20 124.9(5) . . ? N4 C19 C18 110.2(5) . . ? C20 C19 C18 124.9(6) . . ? C1 C20 C19 124.9(6) . . ? C1 C20 C38 117.1(5) . . ? C19 C20 C38 118.0(5) . . ? C26 C21 C22 116.7(6) . . ? C26 C21 C5 122.7(6) . . ? C22 C21 C5 120.5(5) . . ? C23 C22 C21 122.0(7) . . ? C23 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? C24 C23 C22 119.6(7) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C25 C24 C23 119.9(6) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.3(7) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 121.4(7) . . ? C21 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C32 C27 C28 118.7(7) . . ? C32 C27 C10 122.9(7) . . ? C28 C27 C10 118.4(6) . . ? C29 C28 C27 118.2(8) . . ? C29 C28 H28 120.9 . . ? C27 C28 H28 120.9 . . ? C30A C29 C28 123.9(9) . . ? C30A C29 H29 118.0 . . ? C28 C29 H29 118.0 . . ? O2B C30A C29 118.6(13) . . ? C32 C31 H31 121.1 . . ? C27 C32 C31 122.4(9) . . ? C27 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C34 C33 C37 116.4(5) . . ? C34 C33 C15 121.3(5) . . ? C37 C33 C15 122.3(5) . . ? C35 C34 C33 121.3(6) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? N5 C35 C34 119.7(5) . . ? N5 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C35 N5 O1 118.4(5) . . ? C35 N5 C36 121.6(5) . . ? O1 N5 C36 120.0(5) . . ? N5 O1 Zn1 117.9(3) . 4_646 ? N5 C36 C37 121.1(6) . . ? N5 C36 H36 119.4 . . ? C37 C36 H36 119.4 . . ? C36 C37 C33 119.8(6) . . ? C36 C37 H37 120.1 . . ? C33 C37 H37 120.1 . . ? C42 C38 C39 117.8(6) . . ? C42 C38 C20 121.6(5) . . ? C39 C38 C20 120.5(5) . . ? C40 C39 C38 119.7(6) . . ? C40 C39 H39 120.2 . . ? C38 C39 H39 120.2 . . ? N6A C40 C39 121.2(6) . . ? N6A C40 H40 119.4 . . ? C39 C40 H40 119.4 . . ? O2A N6A C40 120.4(8) . . ? C42 C41 H41 119.7 . . ? C41 C42 C38 121.1(6) . . ? C41 C42 H42 119.4 . . ? C38 C42 H42 119.4 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.923 _refine_diff_density_min -1.371 _refine_diff_density_rms 0.162