# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'cif_898046-898047.cif' _audit_creation_date 2012-09-25 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Hiroshi Nishihara' _publ_contact_author_email nisihara@chem.s.u-tokyo.ac.jp _publ_contact_author_fax (+81)3-5841-8063 _publ_contact_author_phone (+81)3-5841-4346 _publ_contact_author_address ; Department of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan. ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1999). NUMABS. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; _publ_author_name 'Shinpei Kusaka' #============================================================================== data_1-Zn-1 _database_code_depnum_ccdc_archive 'CCDC 898046' #TrackingRef 'cif_898046-898047.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C72 H60 N6 O8 Zn' _chemical_formula_moiety 'C72 H60 N6 O8 Zn' _chemical_formula_weight 1202.68 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 21.652(3) _cell_length_b 11.8115(16) _cell_length_c 22.608(3) _cell_angle_alpha 90.0000 _cell_angle_beta 93.7316(15) _cell_angle_gamma 90.0000 _cell_volume 5769.6(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 13309 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.384 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2512.00 _exptl_absorpt_coefficient_mu 0.492 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.944 _exptl_absorpt_correction_T_max 0.976 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 45016 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13099 _reflns_number_gt 9863 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1531 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13099 _refine_ls_number_parameters 784 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0657P)^2^+5.5957P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.820 _refine_diff_density_min -0.550 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.234605(13) 0.08156(3) 0.014897(13) 0.02202(9) Uani 1.0 4 d . . . O1 O 0.40063(11) -0.1731(2) 0.24278(9) 0.0413(6) Uani 1.0 4 d . . . O2 O 0.28604(11) 0.0824(2) 0.43767(9) 0.0418(6) Uani 1.0 4 d . . . O3 O -0.01101(10) -0.05791(19) 0.34572(9) 0.0359(5) Uani 1.0 4 d . . . O4 O -0.01559(10) 0.40093(17) 0.08127(9) 0.0337(5) Uani 1.0 4 d . . . O5 O 0.08552(10) -0.18585(19) -0.21026(9) 0.0357(5) Uani 1.0 4 d . . . O6 O 0.23371(11) 0.1308(2) -0.40556(9) 0.0414(6) Uani 1.0 4 d . . . O7 O 0.47738(11) 0.3394(3) -0.07807(11) 0.0535(7) Uani 1.0 4 d . . . O8 O 0.48086(9) -0.06182(19) -0.31362(9) 0.0348(5) Uani 1.0 4 d . . . N1 N 0.19728(10) 0.06200(19) 0.15327(10) 0.0239(5) Uani 1.0 4 d . . . N2 N 0.16719(10) -0.00011(19) 0.05291(9) 0.0229(5) Uani 1.0 4 d . . . N3 N 0.30740(10) 0.00910(18) -0.01983(9) 0.0221(5) Uani 1.0 4 d . . . N4 N 0.27951(10) 0.07332(19) -0.12065(9) 0.0229(5) Uani 1.0 4 d . . . N5 N 0.20082(10) 0.15619(19) -0.06021(9) 0.0230(5) Uani 1.0 4 d . . . N6 N 0.26864(10) 0.15531(19) 0.08939(9) 0.0235(5) Uani 1.0 4 d . . . C1 C 0.40453(12) -0.0286(3) -0.14943(11) 0.0241(6) Uani 1.0 4 d . . . C2 C -0.07632(15) -0.0601(4) 0.34653(15) 0.0434(8) Uani 1.0 4 d . . . C3 C 0.25320(19) -0.0121(4) 0.45992(16) 0.0525(10) Uani 1.0 4 d . . . C4 C 0.20448(18) 0.2101(3) -0.44718(14) 0.0464(9) Uani 1.0 4 d . . . C5 C 0.02620(16) -0.2186(3) -0.23548(15) 0.0445(8) Uani 1.0 4 d . . . C6 C 0.54203(15) 0.3588(4) -0.06444(18) 0.0523(10) Uani 1.0 4 d . . . C7 C 0.31438(13) 0.2124(3) 0.29681(12) 0.0303(6) Uani 1.0 4 d . . . C8 C 0.43558(14) -0.0993(3) 0.15513(13) 0.0348(7) Uani 1.0 4 d . . . C9 C 0.47614(13) -0.1244(3) -0.21103(12) 0.0302(6) Uani 1.0 4 d . . . C10 C 0.08114(14) 0.3273(3) 0.06286(13) 0.0325(7) Uani 1.0 4 d . . . C11 C 0.32809(13) -0.1495(3) 0.15674(12) 0.0282(6) Uani 1.0 4 d . . . C12 C 0.44219(15) 0.3155(3) -0.03166(14) 0.0375(7) Uani 1.0 4 d . . . C13 C 0.35697(16) -0.2362(3) 0.27137(15) 0.0426(8) Uani 1.0 4 d . . . C14 C 0.09032(13) -0.1553(3) -0.15187(12) 0.0270(6) Uani 1.0 4 d . . . C15 C 0.32289(12) 0.2108(3) 0.10168(12) 0.0248(6) Uani 1.0 4 d . . . C16 C 0.31864(13) -0.1137(3) 0.09813(12) 0.0269(6) Uani 1.0 4 d . . . C17 C 0.31734(12) 0.0249(2) -0.07955(11) 0.0216(5) Uani 1.0 4 d . . . C18 C 0.36158(13) 0.2533(3) 0.05580(12) 0.0261(6) Uani 1.0 4 d . . . C19 C 0.10852(12) -0.0882(3) -0.03299(12) 0.0236(6) Uani 1.0 4 d . . . C20 C 0.26525(13) 0.0339(3) 0.27660(12) 0.0302(6) Uani 1.0 4 d . . . C21 C 0.01299(13) -0.0573(3) 0.29129(12) 0.0285(6) Uani 1.0 4 d . . . C22 C 0.19045(12) 0.2555(3) -0.26480(12) 0.0279(6) Uani 1.0 4 d . . . C23 C 0.14238(12) 0.2306(3) -0.13891(11) 0.0253(6) Uani 1.0 4 d . . . C24 C 0.40382(12) -0.0537(3) -0.03745(12) 0.0261(6) Uani 1.0 4 d . . . C25 C 0.23916(14) 0.0586(3) -0.30873(13) 0.0330(7) Uani 1.0 4 d . . . C26 C 0.12261(14) 0.2797(3) 0.02598(12) 0.0309(6) Uani 1.0 4 d . . . C27 C 0.04939(12) -0.1108(3) -0.05876(12) 0.0254(6) Uani 1.0 4 d . . . C28 C 0.36734(12) -0.0715(3) 0.06734(11) 0.0221(5) Uani 1.0 4 d . . . C29 C 0.42435(13) 0.2727(3) 0.06976(13) 0.0318(7) Uani 1.0 4 d . . . C30 C 0.22412(13) 0.1483(3) -0.34675(12) 0.0297(6) Uani 1.0 4 d . . . C31 C 0.15002(13) -0.1353(3) -0.12737(12) 0.0300(6) Uani 1.0 4 d . . . C32 C 0.10007(12) -0.0375(3) 0.12652(12) 0.0252(6) Uani 1.0 4 d . . . C33 C 0.20399(12) 0.1657(3) -0.22560(11) 0.0256(6) Uani 1.0 4 d . . . C34 C 0.41127(13) 0.0243(3) -0.25238(12) 0.0273(6) Uani 1.0 4 d . . . C35 C 0.04004(13) -0.1441(3) -0.11750(12) 0.0284(6) Uani 1.0 4 d . . . C36 C 0.28648(14) 0.0937(3) 0.37738(12) 0.0322(7) Uani 1.0 4 d . . . C37 C 0.02149(13) 0.3565(3) 0.04092(12) 0.0281(6) Uani 1.0 4 d . . . C38 C 0.35958(12) -0.0375(3) 0.00530(11) 0.0232(6) Uani 1.0 4 d . . . C39 C 0.07569(13) -0.0310(3) 0.29152(12) 0.0290(6) Uani 1.0 4 d . . . C40 C 0.28963(12) 0.1339(3) 0.25457(12) 0.0272(6) Uani 1.0 4 d . . . C41 C 0.07441(12) -0.0771(3) 0.07309(12) 0.0252(6) Uani 1.0 4 d . . . C42 C -0.02022(13) -0.0818(3) 0.23833(13) 0.0288(6) Uani 1.0 4 d . . . C43 C 0.11675(12) -0.0544(3) 0.02903(12) 0.0241(6) Uani 1.0 4 d . . . C44 C 0.24827(12) 0.1197(3) 0.14379(11) 0.0237(6) Uani 1.0 4 d . . . C45 C 0.38647(14) -0.1418(3) 0.18514(12) 0.0294(6) Uani 1.0 4 d . . . C46 C 0.38579(12) 0.0390(3) -0.19831(12) 0.0263(6) Uani 1.0 4 d . . . C47 C 0.15869(13) -0.1028(3) -0.06868(12) 0.0277(6) Uani 1.0 4 d . . . C48 C 0.45715(13) -0.0558(3) -0.25877(12) 0.0269(6) Uani 1.0 4 d . . . C49 C 0.19080(12) 0.1754(3) -0.16290(11) 0.0244(6) Uani 1.0 4 d . . . C50 C 0.00440(13) 0.3388(3) -0.01850(12) 0.0265(6) Uani 1.0 4 d . . . C51 C 0.26279(13) 0.0137(3) 0.33674(12) 0.0317(7) Uani 1.0 4 d . . . C52 C 0.33772(12) 0.2137(3) 0.16372(12) 0.0275(6) Uani 1.0 4 d . . . C53 C 0.04714(12) 0.2940(3) -0.05531(12) 0.0240(6) Uani 1.0 4 d . . . C54 C 0.29207(12) 0.1561(3) 0.19122(12) 0.0256(6) Uani 1.0 4 d . . . C55 C 0.00923(13) -0.0763(3) 0.18587(12) 0.0273(6) Uani 1.0 4 d . . . C56 C 0.22906(13) 0.0670(3) -0.24876(12) 0.0297(6) Uani 1.0 4 d . . . C57 C 0.42598(13) -0.0651(3) 0.09705(13) 0.0317(7) Uani 1.0 4 d . . . C58 C 0.10401(13) -0.0251(3) 0.23814(12) 0.0301(6) Uani 1.0 4 d . . . C59 C 0.15883(12) 0.0125(3) 0.11343(11) 0.0226(6) Uani 1.0 4 d . . . C60 C 0.22762(12) 0.1283(3) -0.11321(11) 0.0227(6) Uani 1.0 4 d . . . C61 C 0.37789(12) -0.0180(3) -0.09155(11) 0.0240(6) Uani 1.0 4 d . . . C62 C 0.07137(12) -0.0458(3) 0.18376(12) 0.0252(6) Uani 1.0 4 d . . . C63 C 0.14954(12) 0.2170(3) -0.07580(11) 0.0239(6) Uani 1.0 4 d . . . C64 C 0.54317(13) -0.1013(3) -0.31495(13) 0.0359(7) Uani 1.0 4 d . . . C65 C 0.20064(13) 0.2471(3) -0.32464(12) 0.0302(6) Uani 1.0 4 d . . . C66 C -0.08005(14) 0.4162(3) 0.06302(14) 0.0361(7) Uani 1.0 4 d . . . C67 C 0.33971(14) 0.2715(3) -0.00330(13) 0.0315(7) Uani 1.0 4 d . . . C68 C 0.46467(14) 0.3040(3) 0.02708(14) 0.0364(7) Uani 1.0 4 d . . . C69 C 0.44956(13) -0.1103(3) -0.15735(13) 0.0297(6) Uani 1.0 4 d . . . C70 C 0.37895(15) 0.3009(3) -0.04619(14) 0.0380(7) Uani 1.0 4 d . . . C71 C 0.31287(13) 0.1925(3) 0.35702(13) 0.0325(7) Uani 1.0 4 d . . . C72 C 0.10681(12) 0.2625(3) -0.03429(11) 0.0232(6) Uani 1.0 4 d . . . H1 H -0.0924 -0.1284 0.3263 0.0520 Uiso 1.0 4 calc R . . H2 H -0.0937 0.0071 0.3262 0.0520 Uiso 1.0 4 calc R . . H3 H -0.0881 -0.0605 0.3877 0.0520 Uiso 1.0 4 calc R . . H4 H 0.2711 -0.0827 0.4460 0.0630 Uiso 1.0 4 calc R . . H5 H 0.2095 -0.0077 0.4457 0.0630 Uiso 1.0 4 calc R . . H6 H 0.2565 -0.0107 0.5033 0.0630 Uiso 1.0 4 calc R . . H7 H 0.2197 0.2866 -0.4380 0.0557 Uiso 1.0 4 calc R . . H8 H 0.1595 0.2078 -0.4443 0.0557 Uiso 1.0 4 calc R . . H9 H 0.2144 0.1897 -0.4875 0.0557 Uiso 1.0 4 calc R . . H10 H -0.0029 -0.1557 -0.2324 0.0535 Uiso 1.0 4 calc R . . H11 H 0.0114 -0.2844 -0.2141 0.0535 Uiso 1.0 4 calc R . . H12 H 0.0293 -0.2382 -0.2773 0.0535 Uiso 1.0 4 calc R . . H13 H 0.5607 0.2911 -0.0457 0.0628 Uiso 1.0 4 calc R . . H14 H 0.5474 0.4232 -0.0373 0.0628 Uiso 1.0 4 calc R . . H15 H 0.5622 0.3754 -0.1010 0.0628 Uiso 1.0 4 calc R . . H16 H 0.3325 0.2804 0.2836 0.0364 Uiso 1.0 4 calc R . . H17 H 0.4757 -0.0938 0.1747 0.0418 Uiso 1.0 4 calc R . . H18 H 0.5070 -0.1805 -0.2152 0.0362 Uiso 1.0 4 calc R . . H19 H 0.0934 0.3402 0.1034 0.0390 Uiso 1.0 4 calc R . . H20 H 0.2946 -0.1792 0.1771 0.0339 Uiso 1.0 4 calc R . . H21 H 0.3490 -0.3075 0.2500 0.0511 Uiso 1.0 4 calc R . . H22 H 0.3184 -0.1930 0.2721 0.0511 Uiso 1.0 4 calc R . . H23 H 0.3728 -0.2525 0.3120 0.0511 Uiso 1.0 4 calc R . . H24 H 0.2784 -0.1181 0.0789 0.0323 Uiso 1.0 4 calc R . . H25 H 0.2498 -0.0222 0.2494 0.0363 Uiso 1.0 4 calc R . . H26 H 0.1739 0.3236 -0.2501 0.0335 Uiso 1.0 4 calc R . . H27 H 0.1100 0.2705 -0.1603 0.0303 Uiso 1.0 4 calc R . . H28 H 0.4443 -0.0838 -0.0301 0.0313 Uiso 1.0 4 calc R . . H29 H 0.2564 -0.0087 -0.3237 0.0395 Uiso 1.0 4 calc R . . H30 H 0.1626 0.2582 0.0419 0.0371 Uiso 1.0 4 calc R . . H31 H 0.0147 -0.1031 -0.0354 0.0304 Uiso 1.0 4 calc R . . H32 H 0.4401 0.2643 0.1097 0.0382 Uiso 1.0 4 calc R . . H33 H 0.1845 -0.1439 -0.1508 0.0359 Uiso 1.0 4 calc R . . H34 H 0.3972 0.0694 -0.2853 0.0328 Uiso 1.0 4 calc R . . H35 H -0.0006 -0.1591 -0.1340 0.0341 Uiso 1.0 4 calc R . . H36 H 0.0989 -0.0171 0.3279 0.0348 Uiso 1.0 4 calc R . . H37 H 0.0353 -0.1132 0.0668 0.0302 Uiso 1.0 4 calc R . . H38 H -0.0627 -0.1021 0.2381 0.0346 Uiso 1.0 4 calc R . . H39 H 0.3552 0.0956 -0.1943 0.0315 Uiso 1.0 4 calc R . . H40 H 0.1995 -0.0901 -0.0521 0.0332 Uiso 1.0 4 calc R . . H41 H -0.0362 0.3572 -0.0339 0.0318 Uiso 1.0 4 calc R . . H42 H 0.2450 -0.0544 0.3502 0.0381 Uiso 1.0 4 calc R . . H43 H 0.3729 0.2490 0.1830 0.0329 Uiso 1.0 4 calc R . . H44 H 0.0354 0.2845 -0.0962 0.0288 Uiso 1.0 4 calc R . . H45 H -0.0138 -0.0940 0.1498 0.0328 Uiso 1.0 4 calc R . . H46 H 0.2393 0.0051 -0.2232 0.0357 Uiso 1.0 4 calc R . . H47 H 0.4598 -0.0367 0.0768 0.0381 Uiso 1.0 4 calc R . . H48 H 0.1467 -0.0066 0.2386 0.0361 Uiso 1.0 4 calc R . . H49 H 0.5592 -0.0826 -0.3533 0.0430 Uiso 1.0 4 calc R . . H50 H 0.5442 -0.1836 -0.3093 0.0430 Uiso 1.0 4 calc R . . H51 H 0.5689 -0.0648 -0.2832 0.0430 Uiso 1.0 4 calc R . . H52 H 0.1915 0.3094 -0.3503 0.0362 Uiso 1.0 4 calc R . . H53 H -0.0985 0.3428 0.0520 0.0433 Uiso 1.0 4 calc R . . H54 H -0.0839 0.4673 0.0289 0.0433 Uiso 1.0 4 calc R . . H55 H -0.1016 0.4488 0.0958 0.0433 Uiso 1.0 4 calc R . . H56 H 0.2968 0.2632 -0.0139 0.0378 Uiso 1.0 4 calc R . . H57 H 0.5072 0.3174 0.0380 0.0437 Uiso 1.0 4 calc R . . H58 H 0.4625 -0.1578 -0.1250 0.0356 Uiso 1.0 4 calc R . . H59 H 0.3630 0.3114 -0.0859 0.0456 Uiso 1.0 4 calc R . . H60 H 0.3299 0.2465 0.3846 0.0390 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.01972(16) 0.02783(17) 0.01867(15) 0.00119(12) 0.00239(11) -0.00119(11) O1 0.0486(14) 0.0495(14) 0.0257(11) -0.0013(11) 0.0014(10) 0.0112(10) O2 0.0532(14) 0.0497(14) 0.0228(11) -0.0008(11) 0.0053(10) 0.0011(10) O3 0.0319(11) 0.0492(13) 0.0277(11) 0.0014(10) 0.0106(9) 0.0027(9) O4 0.0383(12) 0.0372(12) 0.0270(10) 0.0067(10) 0.0121(9) -0.0029(9) O5 0.0376(12) 0.0424(13) 0.0267(11) -0.0034(10) -0.0024(9) -0.0082(9) O6 0.0566(15) 0.0468(13) 0.0220(10) 0.0152(11) 0.0112(10) 0.0021(9) O7 0.0391(13) 0.0736(18) 0.0496(15) -0.0018(13) 0.0171(11) 0.0250(13) O8 0.0309(11) 0.0508(13) 0.0239(10) 0.0037(10) 0.0106(9) -0.0011(9) N1 0.0200(11) 0.0280(12) 0.0240(11) 0.0001(9) 0.0039(9) -0.0026(9) N2 0.0201(11) 0.0270(12) 0.0221(11) 0.0010(9) 0.0042(9) -0.0027(9) N3 0.0211(11) 0.0254(11) 0.0199(10) 0.0032(9) 0.0021(9) 0.0020(9) N4 0.0211(11) 0.0277(12) 0.0201(11) 0.0031(9) 0.0029(9) 0.0001(9) N5 0.0213(11) 0.0267(11) 0.0211(11) 0.0029(9) 0.0025(9) -0.0017(9) N6 0.0218(11) 0.0276(12) 0.0213(11) 0.0005(9) 0.0026(9) -0.0018(9) C1 0.0216(13) 0.0274(14) 0.0237(13) -0.0007(11) 0.0055(11) 0.0010(11) C2 0.0342(17) 0.062(3) 0.0354(17) -0.0101(16) 0.0118(14) -0.0051(15) C3 0.074(3) 0.048(2) 0.0381(18) 0.0038(19) 0.0187(18) 0.0078(16) C4 0.065(3) 0.0447(19) 0.0299(16) 0.0087(17) 0.0076(16) 0.0038(14) C5 0.0445(19) 0.0433(19) 0.0443(19) 0.0033(16) -0.0094(16) -0.0119(15) C6 0.0378(19) 0.058(3) 0.063(3) -0.0023(17) 0.0176(17) 0.0209(19) C7 0.0251(14) 0.0378(16) 0.0281(14) -0.0009(12) 0.0028(12) -0.0032(12) C8 0.0243(15) 0.0490(19) 0.0301(15) -0.0021(13) -0.0056(12) 0.0095(13) C9 0.0281(15) 0.0326(15) 0.0307(15) 0.0066(12) 0.0082(12) -0.0009(12) C10 0.0397(17) 0.0337(16) 0.0241(14) 0.0039(13) 0.0025(12) -0.0034(12) C11 0.0252(14) 0.0340(15) 0.0260(14) -0.0027(12) 0.0052(11) 0.0026(11) C12 0.0376(17) 0.0360(17) 0.0403(17) -0.0015(14) 0.0130(14) 0.0116(14) C13 0.0454(19) 0.0404(18) 0.0423(18) -0.0004(15) 0.0045(15) 0.0058(15) C14 0.0311(15) 0.0249(13) 0.0250(13) 0.0006(12) 0.0010(11) -0.0029(11) C15 0.0222(13) 0.0268(14) 0.0252(13) -0.0005(11) 0.0012(11) -0.0022(11) C16 0.0231(14) 0.0333(15) 0.0245(13) 0.0015(12) 0.0026(11) -0.0004(11) C17 0.0222(13) 0.0235(13) 0.0195(12) 0.0027(10) 0.0043(10) -0.0007(10) C18 0.0270(14) 0.0248(13) 0.0267(14) 0.0004(11) 0.0025(11) 0.0002(11) C19 0.0236(13) 0.0239(13) 0.0235(13) 0.0001(11) 0.0016(11) -0.0012(10) C20 0.0297(15) 0.0331(15) 0.0280(14) 0.0018(12) 0.0018(12) -0.0040(12) C21 0.0297(15) 0.0314(15) 0.0252(14) 0.0029(12) 0.0089(12) 0.0024(11) C22 0.0272(14) 0.0297(14) 0.0270(14) 0.0044(12) 0.0035(11) 0.0016(11) C23 0.0240(14) 0.0311(14) 0.0204(13) 0.0057(11) -0.0011(11) -0.0005(11) C24 0.0187(13) 0.0330(15) 0.0269(14) 0.0024(11) 0.0029(11) 0.0046(11) C25 0.0326(16) 0.0389(16) 0.0276(14) 0.0083(13) 0.0035(12) -0.0051(12) C26 0.0297(15) 0.0357(16) 0.0269(14) 0.0055(13) -0.0004(12) -0.0031(12) C27 0.0219(13) 0.0273(14) 0.0270(13) -0.0001(11) 0.0026(11) 0.0004(11) C28 0.0186(13) 0.0278(13) 0.0197(12) 0.0015(10) 0.0004(10) 0.0007(10) C29 0.0290(15) 0.0361(16) 0.0306(15) -0.0026(13) 0.0027(12) 0.0017(12) C30 0.0283(15) 0.0410(17) 0.0204(13) 0.0021(13) 0.0051(11) -0.0014(12) C31 0.0270(15) 0.0355(16) 0.0280(14) 0.0005(12) 0.0057(12) -0.0063(12) C32 0.0257(14) 0.0238(13) 0.0266(13) 0.0010(11) 0.0059(11) -0.0001(11) C33 0.0220(13) 0.0339(15) 0.0210(13) 0.0016(11) 0.0021(10) -0.0010(11) C34 0.0269(14) 0.0318(15) 0.0234(13) -0.0011(12) 0.0027(11) 0.0028(11) C35 0.0243(14) 0.0300(15) 0.0305(14) -0.0006(12) -0.0022(11) -0.0001(11) C36 0.0312(16) 0.0422(17) 0.0235(14) 0.0070(13) 0.0039(12) -0.0008(12) C37 0.0330(15) 0.0255(14) 0.0268(14) 0.0020(12) 0.0097(12) -0.0005(11) C38 0.0212(13) 0.0244(13) 0.0240(13) 0.0003(11) 0.0021(10) 0.0022(10) C39 0.0278(15) 0.0360(16) 0.0230(13) 0.0013(12) 0.0010(11) -0.0013(12) C40 0.0217(13) 0.0346(15) 0.0253(14) 0.0008(12) 0.0021(11) -0.0043(11) C41 0.0201(13) 0.0279(14) 0.0278(14) -0.0016(11) 0.0033(11) -0.0007(11) C42 0.0250(14) 0.0296(14) 0.0327(15) -0.0036(12) 0.0083(12) 0.0014(12) C43 0.0190(13) 0.0262(13) 0.0272(14) 0.0011(11) 0.0012(11) -0.0004(11) C44 0.0218(13) 0.0283(14) 0.0212(12) 0.0009(11) 0.0027(10) -0.0032(10) C45 0.0349(16) 0.0325(15) 0.0205(13) 0.0039(13) -0.0008(12) 0.0053(11) C46 0.0215(13) 0.0306(14) 0.0271(14) 0.0021(11) 0.0047(11) 0.0025(11) C47 0.0202(13) 0.0355(15) 0.0273(14) -0.0014(12) 0.0010(11) -0.0071(12) C48 0.0271(14) 0.0335(15) 0.0209(13) -0.0029(12) 0.0074(11) -0.0041(11) C49 0.0238(14) 0.0284(14) 0.0210(13) 0.0027(11) 0.0011(11) -0.0003(10) C50 0.0265(14) 0.0270(14) 0.0267(14) -0.0003(11) 0.0059(11) 0.0001(11) C51 0.0308(15) 0.0355(16) 0.0290(14) 0.0012(13) 0.0026(12) 0.0012(12) C52 0.0230(14) 0.0340(15) 0.0252(13) -0.0040(12) 0.0005(11) -0.0056(11) C53 0.0235(13) 0.0264(13) 0.0221(12) -0.0007(11) 0.0015(10) -0.0011(10) C54 0.0230(13) 0.0289(14) 0.0251(13) -0.0017(11) 0.0020(11) -0.0050(11) C55 0.0256(14) 0.0280(14) 0.0285(14) -0.0045(11) 0.0038(11) -0.0014(11) C56 0.0311(15) 0.0334(15) 0.0244(14) 0.0078(12) -0.0003(12) 0.0021(11) C57 0.0207(14) 0.0438(17) 0.0306(15) -0.0009(12) 0.0010(12) 0.0108(13) C58 0.0228(14) 0.0387(16) 0.0290(14) 0.0008(12) 0.0044(11) -0.0029(12) C59 0.0201(13) 0.0261(13) 0.0218(12) 0.0027(11) 0.0020(10) -0.0015(10) C60 0.0232(13) 0.0261(13) 0.0191(12) 0.0030(11) 0.0017(10) 0.0012(10) C61 0.0212(13) 0.0267(13) 0.0245(13) 0.0001(11) 0.0038(11) 0.0014(11) C62 0.0246(14) 0.0239(13) 0.0276(14) 0.0009(11) 0.0061(11) -0.0010(11) C63 0.0219(13) 0.0256(13) 0.0242(13) 0.0019(11) 0.0016(11) -0.0010(10) C64 0.0278(15) 0.0490(19) 0.0321(15) -0.0027(14) 0.0126(13) -0.0084(14) C65 0.0308(15) 0.0345(15) 0.0256(14) 0.0016(13) 0.0034(12) 0.0047(12) C66 0.0360(17) 0.0333(16) 0.0407(17) 0.0058(13) 0.0167(14) -0.0008(13) C67 0.0298(15) 0.0321(15) 0.0326(15) -0.0034(12) 0.0022(12) 0.0040(12) C68 0.0275(15) 0.0401(17) 0.0421(18) -0.0034(13) 0.0048(13) 0.0078(14) C69 0.0289(15) 0.0333(15) 0.0278(14) 0.0044(12) 0.0079(12) 0.0047(12) C70 0.0381(17) 0.0428(18) 0.0332(16) -0.0048(14) 0.0034(13) 0.0074(14) C71 0.0286(15) 0.0391(17) 0.0296(15) -0.0017(13) 0.0002(12) -0.0091(13) C72 0.0239(13) 0.0243(13) 0.0216(12) 0.0032(11) 0.0030(10) 0.0004(10) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 N2 1.991(3) yes . . Zn1 N3 1.999(3) yes . . Zn1 N5 2.008(2) yes . . Zn1 N6 1.994(2) yes . . O1 C13 1.395(5) yes . . O1 C45 1.370(4) yes . . O2 C3 1.432(5) yes . . O2 C36 1.370(4) yes . . O3 C2 1.416(4) yes . . O3 C21 1.367(4) yes . . O4 C37 1.359(4) yes . . O4 C66 1.441(4) yes . . O5 C5 1.424(4) yes . . O5 C14 1.366(4) yes . . O6 C4 1.444(4) yes . . O6 C30 1.375(4) yes . . O7 C6 1.432(4) yes . . O7 C12 1.366(5) yes . . O8 C48 1.374(4) yes . . O8 C64 1.430(4) yes . . N1 C44 1.327(4) yes . . N1 C59 1.322(4) yes . . N2 C43 1.348(4) yes . . N2 C59 1.400(4) yes . . N3 C17 1.393(4) yes . . N3 C38 1.349(4) yes . . N4 C17 1.328(4) yes . . N4 C60 1.318(4) yes . . N5 C60 1.404(4) yes . . N5 C63 1.350(4) yes . . N6 C15 1.358(4) yes . . N6 C44 1.398(4) yes . . C1 C46 1.401(4) yes . . C1 C61 1.469(4) yes . . C1 C69 1.391(4) yes . . C7 C40 1.411(4) yes . . C7 C71 1.384(4) yes . . C8 C45 1.392(5) yes . . C8 C57 1.377(5) yes . . C9 C48 1.390(4) yes . . C9 C69 1.387(4) yes . . C10 C26 1.384(5) yes . . C10 C37 1.396(4) yes . . C11 C16 1.393(4) yes . . C11 C45 1.383(4) yes . . C12 C68 1.391(5) yes . . C12 C70 1.398(5) yes . . C14 C31 1.393(4) yes . . C14 C35 1.384(4) yes . . C15 C18 1.464(4) yes . . C15 C52 1.419(4) yes . . C16 C28 1.393(4) yes . . C17 C61 1.448(4) yes . . C18 C29 1.394(4) yes . . C18 C67 1.405(4) yes . . C19 C27 1.397(4) yes . . C19 C43 1.458(4) yes . . C19 C47 1.405(4) yes . . C20 C40 1.399(5) yes . . C20 C51 1.385(4) yes . . C21 C39 1.392(4) yes . . C21 C42 1.387(4) yes . . C22 C33 1.400(4) yes . . C22 C65 1.388(4) yes . . C23 C49 1.376(4) yes . . C23 C63 1.434(4) yes . . C24 C38 1.417(4) yes . . C24 C61 1.378(4) yes . . C25 C30 1.390(5) yes . . C25 C56 1.391(4) yes . . C26 C72 1.398(4) yes . . C27 C35 1.387(4) yes . . C28 C38 1.458(4) yes . . C28 C57 1.399(4) yes . . C29 C68 1.393(5) yes . . C30 C65 1.380(5) yes . . C31 C47 1.382(4) yes . . C32 C41 1.378(4) yes . . C32 C59 1.451(4) yes . . C32 C62 1.475(4) yes . . C33 C49 1.469(4) yes . . C33 C56 1.402(4) yes . . C34 C46 1.384(4) yes . . C34 C48 1.386(4) yes . . C36 C51 1.392(4) yes . . C36 C71 1.391(5) yes . . C37 C50 1.386(4) yes . . C39 C58 1.391(4) yes . . C40 C54 1.460(4) yes . . C41 C43 1.423(4) yes . . C42 C55 1.384(4) yes . . C44 C54 1.450(4) yes . . C49 C60 1.446(4) yes . . C50 C53 1.389(4) yes . . C52 C54 1.380(4) yes . . C53 C72 1.398(4) yes . . C55 C62 1.397(4) yes . . C58 C62 1.399(4) yes . . C63 C72 1.462(4) yes . . C67 C70 1.375(5) yes . . C2 H1 0.980 no . . C2 H2 0.980 no . . C2 H3 0.980 no . . C3 H4 0.980 no . . C3 H5 0.980 no . . C3 H6 0.980 no . . C4 H7 0.980 no . . C4 H8 0.980 no . . C4 H9 0.980 no . . C5 H10 0.980 no . . C5 H11 0.980 no . . C5 H12 0.980 no . . C6 H13 0.980 no . . C6 H14 0.980 no . . C6 H15 0.980 no . . C7 H16 0.950 no . . C8 H17 0.950 no . . C9 H18 0.950 no . . C10 H19 0.950 no . . C11 H20 0.950 no . . C13 H21 0.980 no . . C13 H22 0.980 no . . C13 H23 0.980 no . . C16 H24 0.950 no . . C20 H25 0.950 no . . C22 H26 0.950 no . . C23 H27 0.950 no . . C24 H28 0.950 no . . C25 H29 0.950 no . . C26 H30 0.950 no . . C27 H31 0.950 no . . C29 H32 0.950 no . . C31 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C39 H36 0.950 no . . C41 H37 0.950 no . . C42 H38 0.950 no . . C46 H39 0.950 no . . C47 H40 0.950 no . . C50 H41 0.950 no . . C51 H42 0.950 no . . C52 H43 0.950 no . . C53 H44 0.950 no . . C55 H45 0.950 no . . C56 H46 0.950 no . . C57 H47 0.950 no . . C58 H48 0.950 no . . C64 H49 0.980 no . . C64 H50 0.980 no . . C64 H51 0.980 no . . C65 H52 0.950 no . . C66 H53 0.980 no . . C66 H54 0.980 no . . C66 H55 0.980 no . . C67 H56 0.950 no . . C68 H57 0.950 no . . C69 H58 0.950 no . . C70 H59 0.950 no . . C71 H60 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N2 Zn1 N3 125.54(9) yes . . . N2 Zn1 N5 109.92(9) yes . . . N2 Zn1 N6 95.05(9) yes . . . N3 Zn1 N5 96.26(9) yes . . . N3 Zn1 N6 105.15(9) yes . . . N5 Zn1 N6 128.06(10) yes . . . C13 O1 C45 117.9(3) yes . . . C3 O2 C36 117.5(3) yes . . . C2 O3 C21 116.8(3) yes . . . C37 O4 C66 117.4(3) yes . . . C5 O5 C14 117.9(3) yes . . . C4 O6 C30 116.4(3) yes . . . C6 O7 C12 117.0(3) yes . . . C48 O8 C64 116.4(3) yes . . . C44 N1 C59 127.6(3) yes . . . Zn1 N2 C43 130.92(18) yes . . . Zn1 N2 C59 121.03(17) yes . . . C43 N2 C59 106.8(3) yes . . . Zn1 N3 C17 119.93(17) yes . . . Zn1 N3 C38 132.05(18) yes . . . C17 N3 C38 106.5(3) yes . . . C17 N4 C60 128.0(3) yes . . . Zn1 N5 C60 118.07(17) yes . . . Zn1 N5 C63 134.63(18) yes . . . C60 N5 C63 106.3(2) yes . . . Zn1 N6 C15 130.60(18) yes . . . Zn1 N6 C44 119.41(17) yes . . . C15 N6 C44 106.5(2) yes . . . C46 C1 C61 122.9(3) yes . . . C46 C1 C69 117.5(3) yes . . . C61 C1 C69 119.5(3) yes . . . C40 C7 C71 121.4(3) yes . . . C45 C8 C57 119.9(3) yes . . . C48 C9 C69 119.4(3) yes . . . C26 C10 C37 120.5(3) yes . . . C16 C11 C45 119.6(3) yes . . . O7 C12 C68 125.1(3) yes . . . O7 C12 C70 115.6(3) yes . . . C68 C12 C70 119.3(3) yes . . . O5 C14 C31 116.1(3) yes . . . O5 C14 C35 123.7(3) yes . . . C31 C14 C35 120.2(3) yes . . . N6 C15 C18 123.2(3) yes . . . N6 C15 C52 110.6(3) yes . . . C18 C15 C52 126.1(3) yes . . . C11 C16 C28 121.0(3) yes . . . N3 C17 N4 127.5(3) yes . . . N3 C17 C61 109.5(2) yes . . . N4 C17 C61 123.0(3) yes . . . C15 C18 C29 119.4(3) yes . . . C15 C18 C67 123.6(3) yes . . . C29 C18 C67 117.0(3) yes . . . C27 C19 C43 120.3(3) yes . . . C27 C19 C47 117.3(3) yes . . . C43 C19 C47 122.4(3) yes . . . C40 C20 C51 122.3(3) yes . . . O3 C21 C39 115.2(3) yes . . . O3 C21 C42 124.8(3) yes . . . C39 C21 C42 120.0(3) yes . . . C33 C22 C65 121.5(3) yes . . . C49 C23 C63 107.7(3) yes . . . C38 C24 C61 108.0(3) yes . . . C30 C25 C56 120.2(3) yes . . . C10 C26 C72 121.3(3) yes . . . C19 C27 C35 121.7(3) yes . . . C16 C28 C38 122.4(3) yes . . . C16 C28 C57 118.2(3) yes . . . C38 C28 C57 119.4(3) yes . . . C18 C29 C68 122.2(3) yes . . . O6 C30 C25 116.1(3) yes . . . O6 C30 C65 124.1(3) yes . . . C25 C30 C65 119.9(3) yes . . . C14 C31 C47 119.6(3) yes . . . C41 C32 C59 105.6(3) yes . . . C41 C32 C62 125.3(3) yes . . . C59 C32 C62 129.1(3) yes . . . C22 C33 C49 120.4(3) yes . . . C22 C33 C56 117.6(3) yes . . . C49 C33 C56 122.0(3) yes . . . C46 C34 C48 120.5(3) yes . . . C14 C35 C27 119.6(3) yes . . . O2 C36 C51 124.3(3) yes . . . O2 C36 C71 116.2(3) yes . . . C51 C36 C71 119.5(3) yes . . . O4 C37 C10 115.5(3) yes . . . O4 C37 C50 125.2(3) yes . . . C10 C37 C50 119.3(3) yes . . . N3 C38 C24 110.6(3) yes . . . N3 C38 C28 123.9(3) yes . . . C24 C38 C28 125.3(3) yes . . . C21 C39 C58 119.5(3) yes . . . C7 C40 C20 116.7(3) yes . . . C7 C40 C54 120.6(3) yes . . . C20 C40 C54 122.6(3) yes . . . C32 C41 C43 108.0(3) yes . . . C21 C42 C55 119.2(3) yes . . . N2 C43 C19 124.1(3) yes . . . N2 C43 C41 110.6(3) yes . . . C19 C43 C41 125.3(3) yes . . . N1 C44 N6 127.6(3) yes . . . N1 C44 C54 123.0(3) yes . . . N6 C44 C54 109.4(3) yes . . . O1 C45 C8 115.5(3) yes . . . O1 C45 C11 124.4(3) yes . . . C8 C45 C11 120.1(3) yes . . . C1 C46 C34 120.9(3) yes . . . C19 C47 C31 121.6(3) yes . . . O8 C48 C9 124.1(3) yes . . . O8 C48 C34 116.2(3) yes . . . C9 C48 C34 119.6(3) yes . . . C23 C49 C33 128.2(3) yes . . . C23 C49 C60 105.8(3) yes . . . C33 C49 C60 126.0(3) yes . . . C37 C50 C53 119.5(3) yes . . . C20 C51 C36 119.7(3) yes . . . C15 C52 C54 108.1(3) yes . . . C50 C53 C72 122.3(3) yes . . . C40 C54 C44 127.5(3) yes . . . C40 C54 C52 127.1(3) yes . . . C44 C54 C52 105.4(3) yes . . . C42 C55 C62 122.7(3) yes . . . C25 C56 C33 120.9(3) yes . . . C8 C57 C28 121.2(3) yes . . . C39 C58 C62 121.9(3) yes . . . N1 C59 N2 126.7(3) yes . . . N1 C59 C32 124.2(3) yes . . . N2 C59 C32 109.1(3) yes . . . N4 C60 N5 128.9(3) yes . . . N4 C60 C49 121.5(3) yes . . . N5 C60 C49 109.6(3) yes . . . C1 C61 C17 127.5(3) yes . . . C1 C61 C24 127.1(3) yes . . . C17 C61 C24 105.2(3) yes . . . C32 C62 C55 120.6(3) yes . . . C32 C62 C58 122.8(3) yes . . . C55 C62 C58 116.6(3) yes . . . N5 C63 C23 110.7(3) yes . . . N5 C63 C72 124.9(3) yes . . . C23 C63 C72 124.4(3) yes . . . C22 C65 C30 119.9(3) yes . . . C18 C67 C70 121.6(3) yes . . . C12 C68 C29 119.4(3) yes . . . C1 C69 C9 122.0(3) yes . . . C12 C70 C67 120.4(3) yes . . . C7 C71 C36 120.3(3) yes . . . C26 C72 C53 117.1(3) yes . . . C26 C72 C63 123.6(3) yes . . . C53 C72 C63 119.3(3) yes . . . O3 C2 H1 109.476 no . . . O3 C2 H2 109.468 no . . . O3 C2 H3 109.488 no . . . H1 C2 H2 109.458 no . . . H1 C2 H3 109.464 no . . . H2 C2 H3 109.473 no . . . O2 C3 H4 109.482 no . . . O2 C3 H5 109.477 no . . . O2 C3 H6 109.466 no . . . H4 C3 H5 109.471 no . . . H4 C3 H6 109.464 no . . . H5 C3 H6 109.466 no . . . O6 C4 H7 109.473 no . . . O6 C4 H8 109.472 no . . . O6 C4 H9 109.465 no . . . H7 C4 H8 109.472 no . . . H7 C4 H9 109.480 no . . . H8 C4 H9 109.465 no . . . O5 C5 H10 109.465 no . . . O5 C5 H11 109.476 no . . . O5 C5 H12 109.460 no . . . H10 C5 H11 109.480 no . . . H10 C5 H12 109.470 no . . . H11 C5 H12 109.476 no . . . O7 C6 H13 109.482 no . . . O7 C6 H14 109.470 no . . . O7 C6 H15 109.471 no . . . H13 C6 H14 109.486 no . . . H13 C6 H15 109.459 no . . . H14 C6 H15 109.459 no . . . C40 C7 H16 119.288 no . . . C71 C7 H16 119.276 no . . . C45 C8 H17 120.058 no . . . C57 C8 H17 120.066 no . . . C48 C9 H18 120.312 no . . . C69 C9 H18 120.317 no . . . C26 C10 H19 119.745 no . . . C37 C10 H19 119.740 no . . . C16 C11 H20 120.169 no . . . C45 C11 H20 120.188 no . . . O1 C13 H21 109.475 no . . . O1 C13 H22 109.460 no . . . O1 C13 H23 109.466 no . . . H21 C13 H22 109.462 no . . . H21 C13 H23 109.480 no . . . H22 C13 H23 109.484 no . . . C11 C16 H24 119.505 no . . . C28 C16 H24 119.504 no . . . C40 C20 H25 118.869 no . . . C51 C20 H25 118.841 no . . . C33 C22 H26 119.238 no . . . C65 C22 H26 119.233 no . . . C49 C23 H27 126.171 no . . . C63 C23 H27 126.171 no . . . C38 C24 H28 125.979 no . . . C61 C24 H28 125.981 no . . . C30 C25 H29 119.904 no . . . C56 C25 H29 119.899 no . . . C10 C26 H30 119.377 no . . . C72 C26 H30 119.356 no . . . C19 C27 H31 119.114 no . . . C35 C27 H31 119.152 no . . . C18 C29 H32 118.916 no . . . C68 C29 H32 118.904 no . . . C14 C31 H33 120.223 no . . . C47 C31 H33 120.212 no . . . C46 C34 H34 119.751 no . . . C48 C34 H34 119.771 no . . . C14 C35 H35 120.207 no . . . C27 C35 H35 120.225 no . . . C21 C39 H36 120.236 no . . . C58 C39 H36 120.239 no . . . C32 C41 H37 126.010 no . . . C43 C41 H37 126.029 no . . . C21 C42 H38 120.392 no . . . C55 C42 H38 120.387 no . . . C1 C46 H39 119.557 no . . . C34 C46 H39 119.557 no . . . C19 C47 H40 119.212 no . . . C31 C47 H40 119.217 no . . . C37 C50 H41 120.263 no . . . C53 C50 H41 120.266 no . . . C20 C51 H42 120.151 no . . . C36 C51 H42 120.154 no . . . C15 C52 H43 125.957 no . . . C54 C52 H43 125.936 no . . . C50 C53 H44 118.829 no . . . C72 C53 H44 118.834 no . . . C42 C55 H45 118.646 no . . . C62 C55 H45 118.677 no . . . C25 C56 H46 119.570 no . . . C33 C56 H46 119.568 no . . . C8 C57 H47 119.397 no . . . C28 C57 H47 119.396 no . . . C39 C58 H48 119.052 no . . . C62 C58 H48 119.081 no . . . O8 C64 H49 109.464 no . . . O8 C64 H50 109.477 no . . . O8 C64 H51 109.467 no . . . H49 C64 H50 109.459 no . . . H49 C64 H51 109.476 no . . . H50 C64 H51 109.484 no . . . C22 C65 H52 120.046 no . . . C30 C65 H52 120.030 no . . . O4 C66 H53 109.468 no . . . O4 C66 H54 109.468 no . . . O4 C66 H55 109.464 no . . . H53 C66 H54 109.479 no . . . H53 C66 H55 109.477 no . . . H54 C66 H55 109.471 no . . . C18 C67 H56 119.201 no . . . C70 C67 H56 119.206 no . . . C12 C68 H57 120.275 no . . . C29 C68 H57 120.301 no . . . C1 C69 H58 118.973 no . . . C9 C69 H58 118.989 no . . . C12 C70 H59 119.796 no . . . C67 C70 H59 119.785 no . . . C7 C71 H60 119.847 no . . . C36 C71 H60 119.831 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N2 Zn1 N3 C17 120.40(14) no . . . . N2 Zn1 N3 C38 -75.5(2) no . . . . N3 Zn1 N2 C43 -80.4(2) no . . . . N3 Zn1 N2 C59 114.17(16) no . . . . N2 Zn1 N5 C60 -122.83(15) no . . . . N2 Zn1 N5 C63 43.9(3) no . . . . N5 Zn1 N2 C43 33.3(3) no . . . . N5 Zn1 N2 C59 -132.17(15) no . . . . N2 Zn1 N6 C15 167.01(19) no . . . . N2 Zn1 N6 C44 11.27(16) no . . . . N6 Zn1 N2 C43 166.94(19) no . . . . N6 Zn1 N2 C59 1.49(17) no . . . . N3 Zn1 N5 C60 8.59(16) no . . . . N3 Zn1 N5 C63 175.3(2) no . . . . N5 Zn1 N3 C17 0.43(16) no . . . . N5 Zn1 N3 C38 164.54(19) no . . . . N3 Zn1 N6 C15 38.1(2) no . . . . N3 Zn1 N6 C44 -117.66(15) no . . . . N6 Zn1 N3 C17 -131.81(14) no . . . . N6 Zn1 N3 C38 32.3(2) no . . . . N5 Zn1 N6 C15 -72.7(3) no . . . . N5 Zn1 N6 C44 131.52(14) no . . . . N6 Zn1 N5 C60 123.41(15) no . . . . N6 Zn1 N5 C63 -69.9(3) no . . . . C13 O1 C45 C8 -167.7(3) no . . . . C13 O1 C45 C11 12.7(4) no . . . . C3 O2 C36 C51 -7.0(5) no . . . . C3 O2 C36 C71 173.3(3) no . . . . C2 O3 C21 C39 166.9(3) no . . . . C2 O3 C21 C42 -14.0(4) no . . . . C66 O4 C37 C10 -170.7(2) no . . . . C66 O4 C37 C50 9.2(4) no . . . . C5 O5 C14 C31 173.6(3) no . . . . C5 O5 C14 C35 -6.4(4) no . . . . C4 O6 C30 C25 165.0(3) no . . . . C4 O6 C30 C65 -14.5(4) no . . . . C6 O7 C12 C68 -2.8(5) no . . . . C6 O7 C12 C70 177.9(3) no . . . . C64 O8 C48 C9 -27.9(4) no . . . . C64 O8 C48 C34 152.4(3) no . . . . C44 N1 C59 N2 7.4(5) no . . . . C44 N1 C59 C32 -172.3(3) no . . . . C59 N1 C44 N6 9.8(5) no . . . . C59 N1 C44 C54 -170.5(3) no . . . . Zn1 N2 C43 C19 15.7(4) no . . . . Zn1 N2 C43 C41 -166.40(15) no . . . . Zn1 N2 C59 N1 -11.0(4) no . . . . Zn1 N2 C59 C32 168.79(13) no . . . . C43 N2 C59 N1 -179.5(3) no . . . . C43 N2 C59 C32 0.2(3) no . . . . C59 N2 C43 C19 -177.3(2) no . . . . C59 N2 C43 C41 0.6(3) no . . . . Zn1 N3 C17 N4 -8.8(4) no . . . . Zn1 N3 C17 C61 169.81(13) no . . . . Zn1 N3 C38 C24 -166.19(15) no . . . . Zn1 N3 C38 C28 16.7(4) no . . . . C17 N3 C38 C24 -0.5(3) no . . . . C17 N3 C38 C28 -177.6(2) no . . . . C38 N3 C17 N4 -176.5(3) no . . . . C38 N3 C17 C61 2.1(3) no . . . . C17 N4 C60 N5 4.4(5) no . . . . C17 N4 C60 C49 -179.1(3) no . . . . C60 N4 C17 N3 8.3(5) no . . . . C60 N4 C17 C61 -170.1(3) no . . . . Zn1 N5 C60 N4 -12.6(4) no . . . . Zn1 N5 C60 C49 170.57(13) no . . . . Zn1 N5 C63 C23 -168.30(16) no . . . . Zn1 N5 C63 C72 11.4(4) no . . . . C60 N5 C63 C23 -0.5(3) no . . . . C60 N5 C63 C72 179.2(2) no . . . . C63 N5 C60 N4 177.2(3) no . . . . C63 N5 C60 C49 0.4(3) no . . . . Zn1 N6 C15 C18 16.8(4) no . . . . Zn1 N6 C15 C52 -159.15(16) no . . . . Zn1 N6 C44 N1 -18.8(4) no . . . . Zn1 N6 C44 C54 161.46(14) no . . . . C15 N6 C44 N1 -179.8(3) no . . . . C15 N6 C44 C54 0.4(3) no . . . . C44 N6 C15 C18 174.9(3) no . . . . C44 N6 C15 C52 -1.1(3) no . . . . C46 C1 C61 C17 25.2(4) no . . . . C46 C1 C61 C24 -159.3(3) no . . . . C61 C1 C46 C34 -178.5(3) no . . . . C46 C1 C69 C9 1.0(4) no . . . . C69 C1 C46 C34 0.1(4) no . . . . C61 C1 C69 C9 179.7(3) no . . . . C69 C1 C61 C17 -153.5(3) no . . . . C69 C1 C61 C24 22.0(4) no . . . . C40 C7 C71 C36 -0.2(5) no . . . . C71 C7 C40 C20 -1.8(4) no . . . . C71 C7 C40 C54 -179.5(3) no . . . . C45 C8 C57 C28 0.5(5) no . . . . C57 C8 C45 O1 -179.7(3) no . . . . C57 C8 C45 C11 -0.1(5) no . . . . C48 C9 C69 C1 -0.5(5) no . . . . C69 C9 C48 O8 179.2(3) no . . . . C69 C9 C48 C34 -1.1(4) no . . . . C26 C10 C37 O4 179.0(3) no . . . . C26 C10 C37 C50 -0.9(4) no . . . . C37 C10 C26 C72 1.9(5) no . . . . C16 C11 C45 O1 179.0(3) no . . . . C16 C11 C45 C8 -0.5(4) no . . . . C45 C11 C16 C28 0.9(4) no . . . . O7 C12 C68 C29 -176.1(3) no . . . . O7 C12 C70 C67 177.0(3) no . . . . C68 C12 C70 C67 -2.3(5) no . . . . C70 C12 C68 C29 3.1(5) no . . . . O5 C14 C31 C47 179.3(3) no . . . . O5 C14 C35 C27 -178.9(3) no . . . . C31 C14 C35 C27 1.1(4) no . . . . C35 C14 C31 C47 -0.7(4) no . . . . N6 C15 C18 C29 -157.7(3) no . . . . N6 C15 C18 C67 19.2(4) no . . . . N6 C15 C52 C54 1.3(3) no . . . . C18 C15 C52 C54 -174.5(3) no . . . . C52 C15 C18 C29 17.6(4) no . . . . C52 C15 C18 C67 -165.4(3) no . . . . C11 C16 C28 C38 177.5(3) no . . . . C11 C16 C28 C57 -0.5(4) no . . . . N3 C17 C61 C1 173.5(2) no . . . . N3 C17 C61 C24 -2.8(3) no . . . . N4 C17 C61 C1 -7.8(4) no . . . . N4 C17 C61 C24 175.9(3) no . . . . C15 C18 C29 C68 174.5(3) no . . . . C15 C18 C67 C70 -173.5(3) no . . . . C29 C18 C67 C70 3.5(4) no . . . . C67 C18 C29 C68 -2.6(4) no . . . . C27 C19 C43 N2 -159.8(3) no . . . . C27 C19 C43 C41 22.6(4) no . . . . C43 C19 C27 C35 -179.4(3) no . . . . C27 C19 C47 C31 1.7(4) no . . . . C47 C19 C27 C35 -1.3(4) no . . . . C43 C19 C47 C31 179.8(3) no . . . . C47 C19 C43 N2 22.2(4) no . . . . C47 C19 C43 C41 -155.4(3) no . . . . C40 C20 C51 C36 -1.5(5) no . . . . C51 C20 C40 C7 2.7(4) no . . . . C51 C20 C40 C54 -179.6(3) no . . . . O3 C21 C39 C58 -178.3(3) no . . . . O3 C21 C42 C55 178.9(3) no . . . . C39 C21 C42 C55 -2.0(4) no . . . . C42 C21 C39 C58 2.6(4) no . . . . C33 C22 C65 C30 0.6(4) no . . . . C65 C22 C33 C49 -177.9(3) no . . . . C65 C22 C33 C56 0.8(4) no . . . . C49 C23 C63 N5 0.4(3) no . . . . C49 C23 C63 C72 -179.2(3) no . . . . C63 C23 C49 C33 -179.6(3) no . . . . C63 C23 C49 C60 -0.2(3) no . . . . C38 C24 C61 C1 -173.9(3) no . . . . C38 C24 C61 C17 2.4(3) no . . . . C61 C24 C38 N3 -1.3(3) no . . . . C61 C24 C38 C28 175.8(3) no . . . . C30 C25 C56 C33 -0.3(5) no . . . . C56 C25 C30 O6 -177.8(3) no . . . . C56 C25 C30 C65 1.7(5) no . . . . C10 C26 C72 C53 -0.9(4) no . . . . C10 C26 C72 C63 177.3(3) no . . . . C19 C27 C35 C14 -0.1(4) no . . . . C16 C28 C38 N3 33.7(4) no . . . . C16 C28 C38 C24 -143.0(3) no . . . . C16 C28 C57 C8 -0.1(4) no . . . . C38 C28 C57 C8 -178.2(3) no . . . . C57 C28 C38 N3 -148.3(3) no . . . . C57 C28 C38 C24 35.0(4) no . . . . C18 C29 C68 C12 -0.6(5) no . . . . O6 C30 C65 C22 177.7(3) no . . . . C25 C30 C65 C22 -1.8(4) no . . . . C14 C31 C47 C19 -0.7(5) no . . . . C41 C32 C59 N1 178.8(3) no . . . . C41 C32 C59 N2 -1.0(3) no . . . . C59 C32 C41 C43 1.3(3) no . . . . C41 C32 C62 C55 -12.5(4) no . . . . C41 C32 C62 C58 166.9(3) no . . . . C62 C32 C41 C43 -179.2(3) no . . . . C59 C32 C62 C55 167.0(3) no . . . . C59 C32 C62 C58 -13.7(4) no . . . . C62 C32 C59 N1 -0.7(5) no . . . . C62 C32 C59 N2 179.5(3) no . . . . C22 C33 C49 C23 34.9(4) no . . . . C22 C33 C49 C60 -144.4(3) no . . . . C22 C33 C56 C25 -0.9(4) no . . . . C49 C33 C56 C25 177.8(3) no . . . . C56 C33 C49 C23 -143.8(3) no . . . . C56 C33 C49 C60 36.9(4) no . . . . C46 C34 C48 O8 -178.1(3) no . . . . C46 C34 C48 C9 2.2(4) no . . . . C48 C34 C46 C1 -1.7(4) no . . . . O2 C36 C51 C20 179.6(3) no . . . . O2 C36 C71 C7 -178.8(3) no . . . . C51 C36 C71 C7 1.4(5) no . . . . C71 C36 C51 C20 -0.6(5) no . . . . O4 C37 C50 C53 179.1(3) no . . . . C10 C37 C50 C53 -1.0(4) no . . . . C21 C39 C58 C62 -0.5(5) no . . . . C7 C40 C54 C44 -149.2(3) no . . . . C7 C40 C54 C52 32.8(4) no . . . . C20 C40 C54 C44 33.2(4) no . . . . C20 C40 C54 C52 -144.8(3) no . . . . C32 C41 C43 N2 -1.2(3) no . . . . C32 C41 C43 C19 176.6(3) no . . . . C21 C42 C55 C62 -0.6(4) no . . . . N1 C44 C54 C40 2.3(5) no . . . . N1 C44 C54 C52 -179.4(3) no . . . . N6 C44 C54 C40 -178.0(3) no . . . . N6 C44 C54 C52 0.3(3) no . . . . C23 C49 C60 N4 -177.2(3) no . . . . C23 C49 C60 N5 -0.1(3) no . . . . C33 C49 C60 N4 2.2(4) no . . . . C33 C49 C60 N5 179.3(3) no . . . . C37 C50 C53 C72 2.0(4) no . . . . C15 C52 C54 C40 177.4(3) no . . . . C15 C52 C54 C44 -1.0(3) no . . . . C50 C53 C72 C26 -1.1(4) no . . . . C50 C53 C72 C63 -179.4(3) no . . . . C42 C55 C62 C32 -178.0(3) no . . . . C42 C55 C62 C58 2.6(4) no . . . . C39 C58 C62 C32 178.6(3) no . . . . C39 C58 C62 C55 -2.0(4) no . . . . N5 C63 C72 C26 20.7(4) no . . . . N5 C63 C72 C53 -161.2(3) no . . . . C23 C63 C72 C26 -159.7(3) no . . . . C23 C63 C72 C53 18.5(4) no . . . . C18 C67 C70 C12 -1.1(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 N1 3.290(3) no . . Zn1 N4 3.276(3) no . . Zn1 C16 3.424(3) no . . Zn1 C18 3.493(3) no . . Zn1 C19 3.501(3) no . . Zn1 C26 3.391(3) no . . Zn1 C28 3.534(3) no . . Zn1 C47 3.257(3) no . . Zn1 C67 3.240(3) no . . N1 C15 3.501(4) no . . N1 C20 3.085(4) no . . N1 C40 3.061(4) no . . N1 C41 3.526(4) no . . N1 C43 3.490(4) no . . N1 C52 3.524(4) no . . N1 C58 3.053(4) no . . N1 C62 3.126(4) no . . N2 C26 3.485(4) no . . N2 C44 2.973(4) no . . N2 C47 2.999(4) no . . N3 C16 3.032(4) no . . N3 C18 3.516(4) no . . N3 C47 3.588(4) no . . N3 C60 2.991(4) no . . N3 C67 3.193(4) no . . N4 C1 3.071(4) no . . N4 C23 3.504(4) no . . N4 C24 3.518(4) no . . N4 C33 2.998(4) no . . N4 C38 3.491(4) no . . N4 C46 3.011(4) no . . N4 C47 3.599(4) no . . N4 C56 3.029(4) no . . N4 C63 3.493(4) no . . N5 C17 3.018(4) no . . N5 C19 3.587(4) no . . N5 C26 3.037(4) no . . N5 C47 3.195(4) no . . N5 C67 3.471(4) no . . N6 C16 3.358(4) no . . N6 C28 3.483(4) no . . N6 C59 2.993(4) no . . N6 C67 3.010(4) no . . C1 C48 2.807(4) no . . C2 C42 2.813(5) no . . C3 C51 2.823(5) no . . C4 C65 2.811(5) no . . C5 C35 2.806(5) no . . C6 C68 2.821(5) no . . C7 C51 2.775(5) no . . C7 C52 3.083(4) no . . C8 C16 2.771(4) no . . C9 C46 2.776(4) no . . C9 C64 2.854(5) no . . C10 C53 2.753(4) no . . C11 C13 2.819(5) no . . C11 C57 2.771(5) no . . C12 C18 2.819(5) no . . C14 C19 2.805(4) no . . C15 C28 3.569(4) no . . C16 C44 3.345(4) no . . C17 C46 3.155(4) no . . C17 C67 3.403(4) no . . C17 C70 3.584(4) no . . C20 C44 3.168(4) no . . C20 C71 2.763(4) no . . C21 C62 2.815(4) no . . C22 C23 3.107(4) no . . C22 C25 2.764(5) no . . C23 C53 2.982(4) no . . C24 C57 3.050(4) no . . C24 C69 3.021(4) no . . C26 C50 2.778(4) no . . C27 C31 2.771(4) no . . C27 C41 3.021(4) no . . C28 C45 2.795(4) no . . C29 C52 3.006(4) no . . C29 C70 2.759(5) no . . C30 C33 2.809(4) no . . C31 C60 3.543(4) no . . C34 C64 3.589(5) no . . C34 C69 2.756(4) no . . C35 C47 2.772(4) no . . C36 C40 2.822(4) no . . C37 C72 2.819(4) no . . C39 C55 2.760(4) no . . C41 C55 2.994(4) no . . C42 C58 2.772(4) no . . C46 C56 3.525(4) no . . C47 C60 3.300(4) no . . C50 C66 2.831(5) no . . C56 C60 3.151(4) no . . C56 C65 2.776(4) no . . C58 C59 3.161(4) no . . C67 C68 2.775(5) no . . O1 C5 3.016(5) no . 4_545 O2 C4 3.574(5) no . 1_556 O3 O7 3.122(4) no . 4_455 O3 C6 3.267(5) no . 4_455 O3 C29 3.272(4) no . 2_545 O3 C68 3.400(4) no . 2_545 O4 O8 3.048(3) no . 4_455 O4 C27 3.534(4) no . 3_555 O4 C35 3.195(4) no . 3_555 O4 C50 3.401(4) no . 3_565 O4 C64 3.512(4) no . 4_455 O5 C34 3.529(4) no . 2_544 O5 C42 3.504(4) no . 3_555 O6 C3 3.527(5) no . 1_554 O7 O3 3.122(4) no . 4_554 O7 C2 3.285(5) no . 4_554 O8 O4 3.048(3) no . 4_554 O8 C53 3.437(4) no . 2_544 O8 C66 3.464(4) no . 4_554 N1 C13 3.197(5) no . 2_555 C1 C65 3.518(4) no . 2_544 C2 O7 3.285(5) no . 4_455 C2 C25 3.573(5) no . 3_555 C2 C30 3.366(5) no . 3_555 C2 C65 3.492(5) no . 3_555 C3 O6 3.527(5) no . 1_556 C3 C4 3.564(6) no . 1_556 C3 C67 3.435(5) no . 2_545 C4 O2 3.574(5) no . 1_554 C4 C3 3.564(6) no . 1_554 C4 C38 3.507(5) no . 2_554 C5 O1 3.016(5) no . 4_444 C5 C21 3.576(5) no . 3_555 C5 C34 3.344(5) no . 2_544 C5 C42 3.551(5) no . 3_555 C6 O3 3.267(5) no . 4_554 C7 C64 3.352(4) no . 3_655 C8 C9 3.452(5) no . 3_655 C8 C69 3.506(5) no . 3_655 C9 C8 3.452(5) no . 3_655 C11 C71 3.574(4) no . 2_545 C13 N1 3.197(5) no . 2_545 C13 C40 3.540(5) no . 2_545 C13 C44 3.512(5) no . 2_545 C13 C58 3.525(5) no . 2_545 C14 C55 3.536(4) no . 3_555 C21 C5 3.576(5) no . 3_555 C25 C2 3.573(5) no . 3_555 C27 O4 3.534(4) no . 3_555 C27 C37 3.320(4) no . 3_555 C27 C41 3.479(4) no . 3_555 C27 C50 3.453(4) no . 3_555 C29 O3 3.272(4) no . 2_555 C30 C2 3.366(5) no . 3_555 C34 O5 3.529(4) no . 2_554 C34 C5 3.344(5) no . 2_554 C35 O4 3.195(4) no . 3_555 C35 C37 3.371(4) no . 3_555 C35 C55 3.176(4) no . 3_555 C35 C62 3.553(4) no . 3_555 C35 C66 3.529(5) no . 3_555 C37 C27 3.320(4) no . 3_555 C37 C35 3.371(4) no . 3_555 C38 C4 3.507(5) no . 2_544 C40 C13 3.540(5) no . 2_555 C41 C27 3.479(4) no . 3_555 C42 O5 3.504(4) no . 3_555 C42 C5 3.551(5) no . 3_555 C44 C13 3.512(5) no . 2_555 C50 O4 3.401(4) no . 3_565 C50 C27 3.453(4) no . 3_555 C50 C66 3.505(5) no . 3_565 C53 O8 3.437(4) no . 2_554 C53 C66 3.503(4) no . 3_565 C55 C14 3.536(4) no . 3_555 C55 C35 3.176(4) no . 3_555 C57 C69 3.596(4) no . 3_655 C58 C13 3.525(5) no . 2_555 C62 C35 3.553(4) no . 3_555 C64 O4 3.512(4) no . 4_554 C64 C7 3.352(4) no . 3_655 C64 C71 3.488(5) no . 3_655 C65 C1 3.518(4) no . 2_554 C65 C2 3.492(5) no . 3_555 C66 O8 3.464(4) no . 4_455 C66 C35 3.529(5) no . 3_555 C66 C50 3.505(5) no . 3_565 C66 C53 3.503(4) no . 3_565 C67 C3 3.435(5) no . 2_555 C68 O3 3.400(4) no . 2_555 C69 C8 3.506(5) no . 3_655 C69 C57 3.596(4) no . 3_655 C71 C11 3.574(4) no . 2_555 C71 C64 3.488(5) no . 3_655 Zn1 H24 2.8937 no . . Zn1 H30 2.6987 no . . Zn1 H40 2.6133 no . . Zn1 H56 2.6362 no . . O1 H17 2.4919 no . . O1 H20 2.6529 no . . O2 H42 2.6605 no . . O2 H60 2.5005 no . . O3 H36 2.4876 no . . O3 H38 2.6637 no . . O4 H19 2.4851 no . . O4 H41 2.6644 no . . O5 H33 2.5045 no . . O5 H35 2.6390 no . . O6 H29 2.5016 no . . O6 H52 2.6446 no . . O7 H57 2.6734 no . . O7 H59 2.4939 no . . O8 H18 2.6604 no . . O8 H34 2.4984 no . . N1 H20 3.5631 no . . N1 H24 3.2895 no . . N1 H25 2.5848 no . . N1 H30 3.4681 no . . N1 H48 2.4191 no . . N2 H24 2.8104 no . . N2 H30 3.0626 no . . N2 H37 3.1861 no . . N2 H40 2.7331 no . . N3 H24 2.7955 no . . N3 H28 3.1827 no . . N3 H40 2.6714 no . . N3 H56 3.0132 no . . N4 H33 3.3308 no . . N4 H39 2.4253 no . . N4 H40 3.0785 no . . N4 H46 2.5527 no . . N4 H56 3.2978 no . . N4 H59 3.4064 no . . N5 H27 3.1982 no . . N5 H30 2.7781 no . . N5 H40 2.9150 no . . N5 H56 2.5934 no . . N6 H24 3.2459 no . . N6 H30 2.7534 no . . N6 H43 3.1908 no . . N6 H56 2.7624 no . . C1 H18 3.2835 no . . C1 H28 2.8535 no . . C1 H34 3.2774 no . . C2 H38 2.5383 no . . C3 H42 2.5252 no . . C4 H52 2.5155 no . . C5 H35 2.5027 no . . C6 H57 2.5296 no . . C7 H25 3.2538 no . . C7 H43 2.9734 no . . C8 H20 3.2634 no . . C9 H34 3.2572 no . . C9 H50 2.8316 no . . C9 H51 2.7595 no . . C10 H41 3.2629 no . . C11 H17 3.2614 no . . C11 H21 2.8293 no . . C11 H22 2.6801 no . . C11 H25 3.1592 no . . C12 H13 2.6228 no . . C12 H14 2.6192 no . . C12 H15 3.2003 no . . C12 H32 3.2560 no . . C12 H56 3.2592 no . . C13 H20 2.5393 no . . C13 H25 3.4452 no . . C14 H10 2.6289 no . . C14 H11 2.6289 no . . C14 H12 3.2024 no . . C14 H31 3.2486 no . . C14 H40 3.2531 no . . C15 H32 2.6112 no . . C15 H56 2.7087 no . . C16 H47 3.2545 no . . C17 H28 3.1702 no . . C17 H39 2.8941 no . . C17 H40 2.9902 no . . C17 H46 3.5690 no . . C17 H56 3.2263 no . . C17 H59 3.5310 no . . C18 H43 2.8705 no . . C18 H57 3.2917 no . . C18 H59 3.2793 no . . C19 H33 3.2884 no . . C19 H35 3.2864 no . . C19 H37 2.8555 no . . C20 H16 3.2547 no . . C20 H20 3.4619 no . . C20 H22 2.9204 no . . C20 H48 2.6951 no . . C21 H1 2.6023 no . . C21 H2 2.6033 no . . C21 H3 3.1870 no . . C21 H45 3.2418 no . . C21 H48 3.2574 no . . C22 H27 3.0300 no . . C22 H46 3.2588 no . . C23 H26 2.8666 no . . C23 H44 2.6442 no . . C24 H47 2.7874 no . . C24 H58 2.7143 no . . C25 H34 3.4304 no . . C25 H39 3.5145 no . . C25 H52 3.2554 no . . C26 H44 3.2440 no . . C27 H37 2.8748 no . . C27 H40 3.2539 no . . C28 H17 3.2741 no . . C28 H20 3.2804 no . . C28 H28 2.8506 no . . C29 H43 2.8708 no . . C29 H56 3.2465 no . . C30 H7 2.6287 no . . C30 H8 2.6288 no . . C30 H9 3.2128 no . . C30 H26 3.2488 no . . C30 H46 3.2643 no . . C31 H35 3.2670 no . . C31 H46 3.4236 no . . C32 H45 2.6395 no . . C32 H48 2.6915 no . . C33 H27 2.8708 no . . C33 H29 3.2837 no . . C33 H39 3.4066 no . . C33 H52 3.2870 no . . C34 H18 3.2600 no . . C35 H10 2.7047 no . . C35 H11 2.7797 no . . C35 H33 3.2658 no . . C36 H4 2.6308 no . . C36 H5 2.6321 no . . C36 H6 3.2083 no . . C36 H16 3.2593 no . . C36 H25 3.2528 no . . C37 H30 3.2667 no . . C37 H44 3.2481 no . . C37 H53 2.6310 no . . C37 H54 2.6291 no . . C37 H55 3.2039 no . . C38 H24 2.6729 no . . C38 H47 2.6194 no . . C39 H38 3.2668 no . . C40 H42 3.2901 no . . C40 H43 2.8461 no . . C40 H48 3.5088 no . . C40 H60 3.2918 no . . C41 H31 2.7153 no . . C41 H45 2.6697 no . . C42 H1 2.6651 no . . C42 H2 2.8271 no . . C42 H36 3.2650 no . . C43 H31 2.6304 no . . C43 H40 2.6797 no . . C44 H24 3.2544 no . . C44 H25 2.9147 no . . C44 H30 3.2966 no . . C44 H43 3.1772 no . . C44 H48 3.5024 no . . C45 H21 2.6060 no . . C45 H22 2.6041 no . . C45 H23 3.1844 no . . C45 H24 3.2550 no . . C45 H47 3.2513 no . . C46 H46 3.2102 no . . C46 H58 3.2479 no . . C47 H31 3.2544 no . . C48 H39 3.2580 no . . C48 H49 3.1880 no . . C48 H50 2.7223 no . . C48 H51 2.5186 no . . C48 H58 3.2510 no . . C49 H26 2.6446 no . . C49 H46 2.6814 no . . C50 H19 3.2583 no . . C50 H53 2.8229 no . . C50 H54 2.7150 no . . C51 H4 2.7146 no . . C51 H5 2.7980 no . . C51 H22 3.1262 no . . C51 H36 3.5587 no . . C51 H48 3.2508 no . . C51 H60 3.2619 no . . C52 H16 2.8327 no . . C52 H32 2.6683 no . . C53 H27 2.8259 no . . C53 H30 3.2472 no . . C54 H16 2.6548 no . . C54 H25 2.6750 no . . C55 H37 2.8204 no . . C55 H48 3.2406 no . . C56 H26 3.2571 no . . C56 H33 3.5093 no . . C56 H39 2.9414 no . . C57 H24 3.2562 no . . C57 H28 2.9356 no . . C58 H25 3.1511 no . . C58 H45 3.2384 no . . C59 H24 3.1549 no . . C59 H25 3.5646 no . . C59 H30 3.3257 no . . C59 H37 3.1781 no . . C59 H48 2.8682 no . . C60 H27 3.1755 no . . C60 H33 3.4393 no . . C60 H39 3.4350 no . . C60 H40 3.0074 no . . C60 H46 2.9056 no . . C60 H56 3.0631 no . . C61 H39 2.6999 no . . C61 H58 2.6136 no . . C62 H36 3.2916 no . . C62 H37 2.8227 no . . C62 H38 3.2920 no . . C63 H30 2.7023 no . . C63 H44 2.6090 no . . C63 H56 3.4405 no . . C64 H18 2.6092 no . . C65 H7 2.6636 no . . C65 H8 2.8303 no . . C65 H29 3.2531 no . . C66 H41 2.5420 no . . C67 H32 3.2467 no . . C68 H13 2.7394 no . . C68 H14 2.7651 no . . C68 H59 3.2639 no . . C69 H28 2.9035 no . . C69 H39 3.2497 no . . C70 H57 3.2677 no . . C71 H42 3.2637 no . . C72 H19 3.2770 no . . C72 H27 2.8557 no . . C72 H41 3.2931 no . . H1 H38 2.1578 no . . H2 H38 2.5023 no . . H3 H38 3.4967 no . . H4 H42 2.2271 no . . H5 H36 3.4654 no . . H5 H42 2.4021 no . . H6 H42 3.4935 no . . H7 H52 2.1288 no . . H8 H52 2.4973 no . . H9 H52 3.4729 no . . H10 H35 2.2210 no . . H11 H35 2.3659 no . . H12 H35 3.4723 no . . H13 H57 2.3041 no . . H14 H57 2.3254 no . . H15 H57 3.5006 no . . H16 H43 2.5183 no . . H16 H60 2.3213 no . . H17 H47 2.3188 no . . H18 H49 3.5819 no . . H18 H50 2.3239 no . . H18 H51 2.5087 no . . H18 H58 2.3268 no . . H19 H30 2.3214 no . . H20 H21 2.4798 no . . H20 H22 2.1831 no . . H20 H23 3.5015 no . . H20 H24 2.3388 no . . H20 H25 2.6935 no . . H22 H25 2.5374 no . . H22 H42 2.9471 no . . H24 H40 3.3362 no . . H25 H42 2.3203 no . . H25 H48 2.2373 no . . H26 H27 2.6067 no . . H26 H52 2.3281 no . . H27 H44 2.2452 no . . H28 H47 2.4811 no . . H28 H58 2.3726 no . . H29 H34 3.2488 no . . H29 H46 2.3332 no . . H30 H56 3.2424 no . . H31 H35 2.3283 no . . H31 H37 2.3284 no . . H32 H43 2.2823 no . . H32 H57 2.3312 no . . H33 H40 2.3241 no . . H33 H46 2.7254 no . . H34 H39 2.3246 no . . H36 H42 3.2007 no . . H36 H48 2.3302 no . . H37 H45 2.2285 no . . H38 H45 2.3201 no . . H39 H46 2.7665 no . . H39 H59 3.5314 no . . H41 H44 2.3259 no . . H41 H53 2.4419 no . . H41 H54 2.2280 no . . H41 H55 3.5099 no . . H42 H48 3.2425 no . . H56 H59 2.3104 no . . O1 H10 2.9349 no . 4_545 O1 H11 2.5787 no . 4_545 O1 H12 3.0388 no . 4_545 O1 H19 3.4747 no . 2_545 O1 H51 3.0144 no . 3_655 O2 H9 2.6867 no . 1_556 O2 H53 3.5881 no . 4_555 O2 H54 3.4312 no . 4_555 O3 H14 3.2703 no . 4_455 O3 H15 2.8917 no . 4_455 O3 H18 3.4152 no . 4_445 O3 H32 2.7529 no . 2_545 O3 H57 3.0102 no . 2_545 O3 H58 3.4778 no . 4_445 O4 H11 3.2997 no . 3_555 O4 H35 3.1067 no . 3_555 O4 H41 3.2749 no . 3_565 O4 H49 3.0165 no . 4_455 O5 H2 3.3793 no . 3_555 O5 H34 2.9180 no . 2_544 O5 H38 3.4883 no . 3_555 O6 H3 3.3110 no . 3_555 O6 H6 2.7213 no . 1_554 O6 H33 3.3982 no . 2_554 O7 H2 3.1475 no . 4_554 O7 H3 3.0464 no . 4_554 O7 H12 3.3900 no . 2_554 O8 H11 3.3383 no . 2_554 O8 H27 2.8269 no . 2_544 O8 H44 2.7351 no . 2_544 O8 H55 2.9480 no . 4_554 N1 H21 2.9068 no . 2_555 N1 H22 3.3782 no . 2_555 N1 H23 2.8059 no . 2_555 N2 H60 3.3083 no . 2_545 N3 H7 2.8435 no . 2_544 N4 H52 3.2558 no . 2_544 N6 H4 3.2969 no . 2_555 C1 H17 3.0560 no . 3_655 C1 H26 3.2539 no . 2_544 C1 H47 3.3609 no . 3_655 C1 H52 2.8254 no . 2_544 C2 H8 3.4194 no . 3_555 C2 H57 3.2627 no . 2_545 C2 H58 3.4868 no . 4_445 C2 H59 3.5983 no . 4_455 C3 H9 2.8159 no . 1_556 C3 H30 3.2702 no . 2_545 C3 H56 3.1429 no . 2_545 C4 H3 3.4247 no . 3_555 C4 H5 3.5398 no . 1_554 C4 H6 3.0788 no . 1_554 C4 H40 3.1455 no . 2_554 C5 H17 3.1530 no . 4_444 C5 H23 3.5723 no . 4_444 C5 H34 3.0239 no . 2_544 C6 H36 3.3664 no . 4_554 C7 H20 2.7819 no . 2_555 C7 H22 3.3704 no . 2_555 C7 H25 3.5581 no . 2_555 C7 H48 3.5294 no . 2_555 C7 H49 3.3205 no . 3_655 C7 H50 3.0764 no . 3_655 C7 H51 3.1019 no . 3_655 C8 H11 3.5622 no . 4_545 C8 H12 3.1203 no . 4_545 C8 H13 3.3595 no . 3_655 C8 H15 3.4846 no . 3_655 C8 H51 3.4902 no . 3_655 C9 H1 3.4062 no . 4_544 C9 H17 2.8804 no . 3_655 C9 H26 3.3663 no . 2_544 C9 H27 3.5747 no . 2_544 C9 H32 3.2743 no . 3_655 C9 H38 3.5126 no . 4_544 C10 H4 3.3893 no . 2_555 C10 H23 3.0842 no . 2_555 C10 H31 3.3958 no . 3_555 C10 H35 3.1530 no . 3_555 C10 H54 3.1946 no . 3_565 C12 H3 3.4600 no . 4_554 C12 H14 3.4579 no . 3_665 C13 H10 3.2973 no . 4_545 C13 H11 3.3473 no . 4_545 C13 H19 3.0965 no . 2_545 C13 H48 3.2017 no . 2_545 C14 H34 3.5653 no . 2_544 C14 H45 3.3809 no . 3_555 C14 H53 3.1585 no . 3_555 C15 H4 3.3123 no . 2_555 C15 H5 3.5498 no . 2_555 C15 H42 3.3543 no . 2_555 C16 H9 3.4540 no . 2_544 C17 H7 2.9599 no . 2_544 C17 H52 2.9983 no . 2_544 C18 H4 3.4633 no . 2_555 C18 H5 3.2146 no . 2_555 C19 H53 3.0434 no . 3_555 C20 H21 3.1304 no . 2_555 C21 H10 2.8479 no . 3_555 C21 H15 3.3674 no . 4_455 C21 H18 3.1033 no . 4_445 C21 H32 3.1916 no . 2_545 C21 H43 3.3891 no . 2_545 C22 H1 2.8826 no . 3_555 C22 H29 3.5766 no . 2_554 C22 H38 3.3937 no . 3_555 C22 H46 3.3372 no . 2_554 C23 H38 3.1307 no . 3_555 C23 H45 3.2142 no . 3_555 C24 H7 3.2902 no . 2_544 C24 H8 3.1488 no . 2_544 C24 H13 3.4352 no . 3_655 C24 H47 3.3156 no . 3_655 C24 H52 3.5535 no . 2_544 C25 H1 3.2820 no . 3_555 C25 H2 3.2421 no . 3_555 C25 H26 3.5620 no . 2_544 C26 H4 2.8551 no . 2_555 C26 H54 3.3221 no . 3_565 C27 H37 3.2178 no . 3_555 C27 H45 3.2366 no . 3_555 C27 H53 2.9395 no . 3_555 C28 H13 3.0813 no . 3_655 C29 H36 3.4532 no . 2_555 C29 H58 3.0009 no . 3_655 C30 H1 2.9285 no . 3_555 C30 H2 3.4242 no . 3_555 C30 H3 3.2022 no . 3_555 C30 H33 3.1547 no . 2_554 C31 H7 3.2322 no . 2_544 C31 H52 3.5618 no . 2_544 C31 H53 3.2248 no . 3_555 C32 H16 3.2401 no . 2_545 C32 H31 3.5366 no . 3_555 C32 H35 3.1792 no . 3_555 C32 H60 2.9859 no . 2_545 C33 H1 3.2402 no . 3_555 C33 H38 3.1453 no . 3_555 C34 H11 2.9410 no . 2_554 C34 H12 3.1408 no . 2_554 C34 H17 3.0322 no . 3_655 C34 H26 3.0054 no . 2_544 C34 H55 3.4406 no . 4_554 C35 H45 2.9512 no . 3_555 C35 H53 3.0094 no . 3_555 C36 H20 3.3935 no . 2_555 C36 H49 3.4234 no . 3_655 C37 H31 3.0938 no . 3_555 C37 H35 3.1931 no . 3_555 C37 H41 3.4022 no . 3_565 C37 H54 2.9869 no . 3_565 C38 H7 3.0391 no . 2_544 C38 H8 3.3240 no . 2_544 C38 H13 3.5465 no . 3_655 C39 H10 2.9760 no . 3_555 C39 H15 3.0751 no . 4_455 C39 H16 3.4991 no . 2_545 C39 H21 3.2725 no . 2_555 C39 H32 3.3244 no . 2_545 C39 H43 2.8702 no . 2_545 C40 H20 3.3100 no . 2_555 C40 H21 3.0756 no . 2_555 C40 H22 3.1356 no . 2_555 C40 H51 3.1951 no . 3_655 C41 H31 2.9603 no . 3_555 C41 H35 3.5387 no . 3_555 C41 H41 3.5091 no . 3_555 C41 H44 3.4768 no . 3_555 C41 H60 3.0474 no . 2_545 C42 H10 2.8541 no . 3_555 C42 H18 3.0427 no . 4_445 C42 H27 3.3792 no . 3_555 C42 H50 3.3135 no . 4_445 C43 H31 3.4109 no . 3_555 C43 H60 3.2223 no . 2_545 C44 H21 3.4059 no . 2_555 C44 H22 3.3094 no . 2_555 C44 H23 3.2390 no . 2_555 C45 H11 3.5301 no . 4_545 C45 H12 3.4577 no . 4_545 C45 H15 3.5689 no . 3_655 C45 H51 3.3947 no . 3_655 C46 H12 3.2774 no . 2_554 C46 H17 3.0817 no . 3_655 C46 H26 3.0500 no . 2_544 C46 H52 3.4062 no . 2_544 C47 H7 2.9339 no . 2_544 C47 H53 3.1523 no . 3_555 C48 H11 3.3421 no . 2_554 C48 H17 2.9142 no . 3_655 C48 H26 3.1929 no . 2_544 C48 H27 3.0537 no . 2_544 C49 H38 3.2737 no . 3_555 C50 H31 3.0776 no . 3_555 C50 H37 2.9846 no . 3_555 C50 H49 3.2609 no . 2_554 C50 H54 2.8831 no . 3_565 C52 H18 3.5068 no . 3_655 C52 H36 3.4632 no . 2_555 C52 H42 3.2778 no . 2_555 C53 H31 3.3827 no . 3_555 C53 H37 2.7849 no . 3_555 C53 H45 3.2360 no . 3_555 C53 H49 3.3269 no . 2_554 C53 H50 3.5442 no . 2_554 C53 H54 2.9789 no . 3_565 C53 H55 3.4057 no . 3_565 C54 H21 3.4364 no . 2_555 C54 H22 3.1375 no . 2_555 C55 H10 2.9411 no . 3_555 C55 H27 3.4748 no . 3_555 C55 H35 3.0179 no . 3_555 C55 H44 3.2914 no . 3_555 C55 H50 2.9359 no . 4_445 C56 H1 3.4173 no . 3_555 C56 H2 3.4277 no . 3_555 C56 H26 3.5617 no . 2_544 C57 H13 2.9326 no . 3_655 C57 H58 3.5999 no . 3_655 C58 H10 3.0546 no . 3_555 C58 H16 2.7382 no . 2_545 C58 H21 2.7715 no . 2_555 C58 H23 3.4609 no . 2_555 C58 H43 3.2295 no . 2_545 C59 H16 3.5931 no . 2_545 C59 H23 3.3406 no . 2_555 C59 H60 3.1512 no . 2_545 C61 H7 3.2278 no . 2_544 C61 H8 3.4475 no . 2_544 C61 H47 3.5679 no . 3_655 C61 H52 2.8072 no . 2_544 C62 H10 3.0461 no . 3_555 C62 H16 2.9822 no . 2_545 C62 H21 3.5780 no . 2_555 C62 H35 3.0400 no . 3_555 C62 H50 3.2565 no . 4_445 C63 H45 3.5939 no . 3_555 C64 H16 3.4610 no . 3_655 C64 H41 3.4452 no . 2_544 C64 H44 2.8812 no . 2_544 C65 H1 2.7295 no . 3_555 C65 H3 3.5182 no . 3_555 C65 H33 2.8850 no . 2_554 C65 H46 3.4588 no . 2_554 C66 H34 3.4994 no . 4_455 C67 H4 3.2883 no . 2_555 C67 H5 3.1338 no . 2_555 C67 H6 3.3105 no . 2_555 C68 H3 3.5702 no . 2_555 C68 H14 3.2420 no . 3_665 C68 H28 3.2616 no . 3_655 C68 H58 3.1486 no . 3_655 C69 H1 3.2326 no . 4_544 C69 H17 2.9442 no . 3_655 C69 H26 3.3772 no . 2_544 C69 H32 3.1366 no . 3_655 C69 H47 3.1173 no . 3_655 C69 H52 3.2131 no . 2_544 C70 H3 3.5051 no . 4_554 C71 H20 2.8417 no . 2_555 C71 H24 3.3738 no . 2_555 C71 H49 3.0657 no . 3_655 C71 H50 3.3456 no . 3_655 C71 H51 3.4887 no . 3_655 C72 H37 3.5813 no . 3_555 C72 H54 3.2332 no . 3_565 H1 C9 3.4062 no . 4_445 H1 C22 2.8826 no . 3_555 H1 C25 3.2820 no . 3_555 H1 C30 2.9285 no . 3_555 H1 C33 3.2402 no . 3_555 H1 C56 3.4173 no . 3_555 H1 C65 2.7295 no . 3_555 H1 C69 3.2326 no . 4_445 H1 H8 3.2581 no . 3_555 H1 H18 3.2969 no . 4_445 H1 H26 3.3174 no . 3_555 H1 H52 3.1014 no . 3_555 H1 H57 3.5351 no . 2_545 H1 H58 2.9728 no . 4_445 H2 O5 3.3793 no . 3_555 H2 O7 3.1475 no . 4_455 H2 C25 3.2421 no . 3_555 H2 C30 3.4242 no . 3_555 H2 C56 3.4277 no . 3_555 H2 H10 3.5407 no . 3_555 H2 H12 3.2890 no . 3_555 H2 H29 3.5185 no . 3_555 H2 H59 3.1086 no . 4_455 H3 O6 3.3110 no . 3_555 H3 O7 3.0464 no . 4_455 H3 C4 3.4247 no . 3_555 H3 C12 3.4600 no . 4_455 H3 C30 3.2022 no . 3_555 H3 C65 3.5182 no . 3_555 H3 C68 3.5702 no . 2_545 H3 C70 3.5051 no . 4_455 H3 H8 2.7052 no . 3_555 H3 H14 3.4445 no . 2_545 H3 H57 2.7556 no . 2_545 H3 H58 3.5209 no . 4_445 H3 H59 3.1965 no . 4_455 H4 N6 3.2969 no . 2_545 H4 C10 3.3893 no . 2_545 H4 C15 3.3123 no . 2_545 H4 C18 3.4633 no . 2_545 H4 C26 2.8551 no . 2_545 H4 C67 3.2883 no . 2_545 H4 H19 3.3339 no . 2_545 H4 H30 2.3698 no . 2_545 H4 H56 2.8512 no . 2_545 H5 C4 3.5398 no . 1_556 H5 C15 3.5498 no . 2_545 H5 C18 3.2146 no . 2_545 H5 C67 3.1338 no . 2_545 H5 H9 2.7758 no . 1_556 H5 H56 3.1227 no . 2_545 H6 O6 2.7213 no . 1_556 H6 C4 3.0788 no . 1_556 H6 C67 3.3105 no . 2_545 H6 H8 3.5759 no . 1_556 H6 H9 2.5486 no . 1_556 H6 H30 3.4359 no . 2_545 H6 H54 3.5052 no . 4_555 H6 H56 2.9256 no . 2_545 H7 N3 2.8435 no . 2_554 H7 C17 2.9599 no . 2_554 H7 C24 3.2902 no . 2_554 H7 C31 3.2322 no . 2_554 H7 C38 3.0391 no . 2_554 H7 C47 2.9339 no . 2_554 H7 C61 3.2278 no . 2_554 H7 H24 3.3808 no . 2_554 H7 H33 2.9090 no . 2_554 H7 H40 2.2975 no . 2_554 H8 C2 3.4194 no . 3_555 H8 C24 3.1488 no . 2_554 H8 C38 3.3240 no . 2_554 H8 C61 3.4475 no . 2_554 H8 H1 3.2581 no . 3_555 H8 H3 2.7052 no . 3_555 H8 H6 3.5759 no . 1_554 H8 H13 3.0326 no . 4_454 H8 H14 3.4703 no . 4_454 H8 H28 3.3576 no . 2_554 H8 H57 3.3107 no . 4_454 H8 H58 3.5344 no . 2_554 H9 O2 2.6867 no . 1_554 H9 C3 2.8159 no . 1_554 H9 C16 3.4540 no . 2_554 H9 H5 2.7758 no . 1_554 H9 H6 2.5486 no . 1_554 H9 H13 3.5039 no . 4_454 H9 H24 3.0809 no . 2_554 H9 H40 3.2904 no . 2_554 H10 O1 2.9349 no . 4_444 H10 C13 3.2973 no . 4_444 H10 C21 2.8479 no . 3_555 H10 C39 2.9760 no . 3_555 H10 C42 2.8541 no . 3_555 H10 C55 2.9411 no . 3_555 H10 C58 3.0546 no . 3_555 H10 C62 3.0461 no . 3_555 H10 H2 3.5407 no . 3_555 H10 H21 3.2342 no . 4_444 H10 H23 3.1258 no . 4_444 H10 H36 3.5449 no . 3_555 H10 H38 3.3663 no . 3_555 H10 H45 3.4959 no . 3_555 H11 O1 2.5787 no . 4_444 H11 O4 3.2997 no . 3_555 H11 O8 3.3383 no . 2_544 H11 C8 3.5622 no . 4_444 H11 C13 3.3473 no . 4_444 H11 C34 2.9410 no . 2_544 H11 C45 3.5301 no . 4_444 H11 C48 3.3421 no . 2_544 H11 H17 2.9552 no . 4_444 H11 H19 3.5469 no . 3_555 H11 H23 3.1260 no . 4_444 H11 H34 2.6275 no . 2_544 H12 O1 3.0388 no . 4_444 H12 O7 3.3900 no . 2_544 H12 C8 3.1203 no . 4_444 H12 C34 3.1408 no . 2_544 H12 C45 3.4577 no . 4_444 H12 C46 3.2774 no . 2_544 H12 H2 3.2890 no . 3_555 H12 H15 3.5474 no . 2_544 H12 H17 2.5103 no . 4_444 H12 H34 3.0676 no . 2_544 H12 H39 3.2751 no . 2_544 H13 C8 3.3595 no . 3_655 H13 C24 3.4352 no . 3_655 H13 C28 3.0813 no . 3_655 H13 C38 3.5465 no . 3_655 H13 C57 2.9326 no . 3_655 H13 H8 3.0326 no . 4_555 H13 H9 3.5039 no . 4_555 H13 H28 2.9947 no . 3_655 H13 H47 3.1117 no . 3_655 H14 O3 3.2703 no . 4_554 H14 C12 3.4579 no . 3_665 H14 C68 3.2420 no . 3_665 H14 H3 3.4445 no . 2_555 H14 H8 3.4703 no . 4_555 H14 H14 3.2853 no . 3_665 H14 H36 3.4951 no . 4_554 H14 H57 3.2835 no . 3_665 H15 O3 2.8917 no . 4_554 H15 C8 3.4846 no . 3_655 H15 C21 3.3674 no . 4_554 H15 C39 3.0751 no . 4_554 H15 C45 3.5689 no . 3_655 H15 H12 3.5474 no . 2_554 H15 H36 2.4871 no . 4_554 H16 C32 3.2401 no . 2_555 H16 C39 3.4991 no . 2_555 H16 C58 2.7382 no . 2_555 H16 C59 3.5931 no . 2_555 H16 C62 2.9822 no . 2_555 H16 C64 3.4610 no . 3_655 H16 H20 2.9844 no . 2_555 H16 H22 3.4384 no . 2_555 H16 H25 2.9992 no . 2_555 H16 H48 2.6109 no . 2_555 H16 H50 2.9289 no . 3_655 H16 H51 3.3237 no . 3_655 H17 C1 3.0560 no . 3_655 H17 C5 3.1530 no . 4_545 H17 C9 2.8804 no . 3_655 H17 C34 3.0322 no . 3_655 H17 C46 3.0817 no . 3_655 H17 C48 2.9142 no . 3_655 H17 C69 2.9442 no . 3_655 H17 H11 2.9552 no . 4_545 H17 H12 2.5103 no . 4_545 H17 H18 3.3807 no . 3_655 H17 H51 3.2806 no . 3_655 H17 H58 3.4761 no . 3_655 H18 O3 3.4152 no . 4_544 H18 C21 3.1033 no . 4_544 H18 C42 3.0427 no . 4_544 H18 C52 3.5068 no . 3_655 H18 H1 3.2969 no . 4_544 H18 H17 3.3807 no . 3_655 H18 H32 2.7597 no . 3_655 H18 H38 3.1277 no . 4_544 H18 H43 2.7737 no . 3_655 H19 O1 3.4747 no . 2_555 H19 C13 3.0965 no . 2_555 H19 H4 3.3339 no . 2_555 H19 H11 3.5469 no . 3_555 H19 H22 3.3200 no . 2_555 H19 H23 2.2815 no . 2_555 H19 H35 3.0444 no . 3_555 H19 H49 3.1301 no . 4_455 H20 C7 2.7819 no . 2_545 H20 C36 3.3935 no . 2_545 H20 C40 3.3100 no . 2_545 H20 C71 2.8417 no . 2_545 H20 H16 2.9844 no . 2_545 H20 H60 3.0816 no . 2_545 H21 N1 2.9068 no . 2_545 H21 C20 3.1304 no . 2_545 H21 C39 3.2725 no . 2_545 H21 C40 3.0756 no . 2_545 H21 C44 3.4059 no . 2_545 H21 C54 3.4364 no . 2_545 H21 C58 2.7715 no . 2_545 H21 C62 3.5780 no . 2_545 H21 H10 3.2342 no . 4_545 H21 H25 3.3190 no . 2_545 H21 H36 3.2805 no . 2_545 H21 H48 2.3669 no . 2_545 H22 N1 3.3782 no . 2_545 H22 C7 3.3704 no . 2_545 H22 C40 3.1356 no . 2_545 H22 C44 3.3094 no . 2_545 H22 C54 3.1375 no . 2_545 H22 H16 3.4384 no . 2_545 H22 H19 3.3200 no . 2_545 H23 N1 2.8059 no . 2_545 H23 C5 3.5723 no . 4_545 H23 C10 3.0842 no . 2_545 H23 C44 3.2390 no . 2_545 H23 C58 3.4609 no . 2_545 H23 C59 3.3406 no . 2_545 H23 H10 3.1258 no . 4_545 H23 H11 3.1260 no . 4_545 H23 H19 2.2815 no . 2_545 H23 H30 3.4401 no . 2_545 H23 H35 3.1063 no . 4_545 H23 H48 3.2296 no . 2_545 H24 C71 3.3738 no . 2_545 H24 H7 3.3808 no . 2_544 H24 H9 3.0809 no . 2_544 H24 H60 2.9987 no . 2_545 H25 C7 3.5581 no . 2_545 H25 H16 2.9992 no . 2_545 H25 H21 3.3190 no . 2_555 H26 C1 3.2539 no . 2_554 H26 C9 3.3663 no . 2_554 H26 C25 3.5620 no . 2_554 H26 C34 3.0054 no . 2_554 H26 C46 3.0500 no . 2_554 H26 C48 3.1929 no . 2_554 H26 C56 3.5617 no . 2_554 H26 C69 3.3772 no . 2_554 H26 H1 3.3174 no . 3_555 H26 H29 2.9427 no . 2_554 H26 H34 3.4053 no . 2_554 H26 H38 3.5785 no . 3_555 H26 H39 3.4917 no . 2_554 H26 H46 2.9392 no . 2_554 H27 O8 2.8269 no . 2_554 H27 C9 3.5747 no . 2_554 H27 C42 3.3792 no . 3_555 H27 C48 3.0537 no . 2_554 H27 C55 3.4748 no . 3_555 H27 H38 2.8044 no . 3_555 H27 H45 2.9690 no . 3_555 H27 H50 3.4081 no . 2_554 H28 C68 3.2616 no . 3_655 H28 H8 3.3576 no . 2_544 H28 H13 2.9947 no . 3_655 H28 H28 3.3427 no . 3_655 H28 H47 2.7823 no . 3_655 H28 H57 2.9618 no . 3_655 H29 C22 3.5766 no . 2_544 H29 H2 3.5185 no . 3_555 H29 H26 2.9427 no . 2_544 H30 C3 3.2702 no . 2_555 H30 H4 2.3698 no . 2_555 H30 H6 3.4359 no . 2_555 H30 H23 3.4401 no . 2_555 H31 C10 3.3958 no . 3_555 H31 C32 3.5366 no . 3_555 H31 C37 3.0938 no . 3_555 H31 C41 2.9603 no . 3_555 H31 C43 3.4109 no . 3_555 H31 C50 3.0776 no . 3_555 H31 C53 3.3827 no . 3_555 H31 H31 3.0061 no . 3_555 H31 H37 2.8469 no . 3_555 H31 H41 3.4036 no . 3_555 H31 H45 3.4789 no . 3_555 H31 H53 3.3961 no . 3_555 H32 O3 2.7529 no . 2_555 H32 C9 3.2743 no . 3_655 H32 C21 3.1916 no . 2_555 H32 C39 3.3244 no . 2_555 H32 C69 3.1366 no . 3_655 H32 H18 2.7597 no . 3_655 H32 H36 3.0869 no . 2_555 H32 H58 2.4597 no . 3_655 H33 O6 3.3982 no . 2_544 H33 C30 3.1547 no . 2_544 H33 C65 2.8850 no . 2_544 H33 H7 2.9090 no . 2_544 H33 H52 2.7392 no . 2_544 H34 O5 2.9180 no . 2_554 H34 C5 3.0239 no . 2_554 H34 C14 3.5653 no . 2_554 H34 C66 3.4994 no . 4_554 H34 H11 2.6275 no . 2_554 H34 H12 3.0676 no . 2_554 H34 H26 3.4053 no . 2_544 H34 H55 2.6978 no . 4_554 H35 O4 3.1067 no . 3_555 H35 C10 3.1530 no . 3_555 H35 C32 3.1792 no . 3_555 H35 C37 3.1931 no . 3_555 H35 C41 3.5387 no . 3_555 H35 C55 3.0179 no . 3_555 H35 C62 3.0400 no . 3_555 H35 H19 3.0444 no . 3_555 H35 H23 3.1063 no . 4_444 H35 H45 3.0286 no . 3_555 H35 H53 3.4973 no . 3_555 H36 C6 3.3664 no . 4_455 H36 C29 3.4532 no . 2_545 H36 C52 3.4632 no . 2_545 H36 H10 3.5449 no . 3_555 H36 H14 3.4951 no . 4_455 H36 H15 2.4871 no . 4_455 H36 H21 3.2805 no . 2_555 H36 H32 3.0869 no . 2_545 H36 H43 2.8425 no . 2_545 H37 C27 3.2178 no . 3_555 H37 C50 2.9846 no . 3_555 H37 C53 2.7849 no . 3_555 H37 C72 3.5813 no . 3_555 H37 H31 2.8469 no . 3_555 H37 H41 2.9758 no . 3_555 H37 H44 2.6480 no . 3_555 H37 H60 3.4706 no . 2_545 H38 O5 3.4883 no . 3_555 H38 C9 3.5126 no . 4_445 H38 C22 3.3937 no . 3_555 H38 C23 3.1307 no . 3_555 H38 C33 3.1453 no . 3_555 H38 C49 3.2737 no . 3_555 H38 H10 3.3663 no . 3_555 H38 H18 3.1277 no . 4_445 H38 H26 3.5785 no . 3_555 H38 H27 2.8044 no . 3_555 H39 H12 3.2751 no . 2_554 H39 H26 3.4917 no . 2_544 H40 C4 3.1455 no . 2_544 H40 H7 2.2975 no . 2_544 H40 H9 3.2904 no . 2_544 H40 H52 3.5393 no . 2_544 H41 O4 3.2749 no . 3_565 H41 C37 3.4022 no . 3_565 H41 C41 3.5091 no . 3_555 H41 C64 3.4452 no . 2_554 H41 H31 3.4036 no . 3_555 H41 H37 2.9758 no . 3_555 H41 H49 2.6618 no . 2_554 H41 H50 3.5701 no . 2_554 H41 H54 3.3215 no . 3_565 H41 H60 3.5492 no . 4_454 H42 C15 3.3543 no . 2_545 H42 C52 3.2778 no . 2_545 H42 H43 3.4973 no . 2_545 H43 C21 3.3891 no . 2_555 H43 C39 2.8702 no . 2_555 H43 C58 3.2295 no . 2_555 H43 H18 2.7737 no . 3_655 H43 H36 2.8425 no . 2_555 H43 H42 3.4973 no . 2_555 H43 H48 3.4286 no . 2_555 H43 H50 3.3624 no . 3_655 H43 H51 3.3281 no . 3_655 H44 O8 2.7351 no . 2_554 H44 C41 3.4768 no . 3_555 H44 C55 3.2914 no . 3_555 H44 C64 2.8812 no . 2_554 H44 H37 2.6480 no . 3_555 H44 H45 2.5842 no . 3_555 H44 H49 2.7664 no . 2_554 H44 H50 2.6821 no . 2_554 H44 H54 3.4361 no . 3_565 H44 H55 3.4613 no . 3_565 H45 C14 3.3809 no . 3_555 H45 C23 3.2142 no . 3_555 H45 C27 3.2366 no . 3_555 H45 C35 2.9512 no . 3_555 H45 C53 3.2360 no . 3_555 H45 C63 3.5939 no . 3_555 H45 H10 3.4959 no . 3_555 H45 H27 2.9690 no . 3_555 H45 H31 3.4789 no . 3_555 H45 H35 3.0286 no . 3_555 H45 H44 2.5842 no . 3_555 H45 H50 3.0300 no . 4_445 H46 C22 3.3372 no . 2_544 H46 C65 3.4588 no . 2_544 H46 H26 2.9392 no . 2_544 H46 H52 3.1672 no . 2_544 H47 C1 3.3609 no . 3_655 H47 C24 3.3156 no . 3_655 H47 C61 3.5679 no . 3_655 H47 C69 3.1173 no . 3_655 H47 H13 3.1117 no . 3_655 H47 H28 2.7823 no . 3_655 H47 H58 3.0091 no . 3_655 H48 C7 3.5294 no . 2_545 H48 C13 3.2017 no . 2_555 H48 H16 2.6109 no . 2_545 H48 H21 2.3669 no . 2_555 H48 H23 3.2296 no . 2_555 H48 H43 3.4286 no . 2_545 H49 O4 3.0165 no . 4_554 H49 C7 3.3205 no . 3_655 H49 C36 3.4234 no . 3_655 H49 C50 3.2609 no . 2_544 H49 C53 3.3269 no . 2_544 H49 C71 3.0657 no . 3_655 H49 H19 3.1301 no . 4_554 H49 H41 2.6618 no . 2_544 H49 H44 2.7664 no . 2_544 H49 H60 3.1991 no . 3_655 H50 C7 3.0764 no . 3_655 H50 C42 3.3135 no . 4_544 H50 C53 3.5442 no . 2_544 H50 C55 2.9359 no . 4_544 H50 C62 3.2565 no . 4_544 H50 C71 3.3456 no . 3_655 H50 H16 2.9289 no . 3_655 H50 H27 3.4081 no . 2_544 H50 H41 3.5701 no . 2_544 H50 H43 3.3624 no . 3_655 H50 H44 2.6821 no . 2_544 H50 H45 3.0300 no . 4_544 H50 H60 3.3890 no . 3_655 H51 O1 3.0144 no . 3_655 H51 C7 3.1019 no . 3_655 H51 C8 3.4902 no . 3_655 H51 C40 3.1951 no . 3_655 H51 C45 3.3947 no . 3_655 H51 C71 3.4887 no . 3_655 H51 H16 3.3237 no . 3_655 H51 H17 3.2806 no . 3_655 H51 H43 3.3281 no . 3_655 H52 N4 3.2558 no . 2_554 H52 C1 2.8254 no . 2_554 H52 C17 2.9983 no . 2_554 H52 C24 3.5535 no . 2_554 H52 C31 3.5618 no . 2_554 H52 C46 3.4062 no . 2_554 H52 C61 2.8072 no . 2_554 H52 C69 3.2131 no . 2_554 H52 H1 3.1014 no . 3_555 H52 H33 2.7392 no . 2_554 H52 H40 3.5393 no . 2_554 H52 H46 3.1672 no . 2_554 H52 H58 3.3664 no . 2_554 H53 O2 3.5881 no . 4_454 H53 C14 3.1585 no . 3_555 H53 C19 3.0434 no . 3_555 H53 C27 2.9395 no . 3_555 H53 C31 3.2248 no . 3_555 H53 C35 3.0094 no . 3_555 H53 C47 3.1523 no . 3_555 H53 H31 3.3961 no . 3_555 H53 H35 3.4973 no . 3_555 H54 O2 3.4312 no . 4_454 H54 C10 3.1946 no . 3_565 H54 C26 3.3221 no . 3_565 H54 C37 2.9869 no . 3_565 H54 C50 2.8831 no . 3_565 H54 C53 2.9789 no . 3_565 H54 C72 3.2332 no . 3_565 H54 H6 3.5052 no . 4_454 H54 H41 3.3215 no . 3_565 H54 H44 3.4361 no . 3_565 H55 O8 2.9480 no . 4_455 H55 C34 3.4406 no . 4_455 H55 C53 3.4057 no . 3_565 H55 H34 2.6978 no . 4_455 H55 H44 3.4613 no . 3_565 H56 C3 3.1429 no . 2_555 H56 H4 2.8512 no . 2_555 H56 H5 3.1227 no . 2_555 H56 H6 2.9256 no . 2_555 H57 O3 3.0102 no . 2_555 H57 C2 3.2627 no . 2_555 H57 H1 3.5351 no . 2_555 H57 H3 2.7556 no . 2_555 H57 H8 3.3107 no . 4_555 H57 H14 3.2835 no . 3_665 H57 H28 2.9618 no . 3_655 H57 H58 2.7723 no . 3_655 H58 O3 3.4778 no . 4_544 H58 C2 3.4868 no . 4_544 H58 C29 3.0009 no . 3_655 H58 C57 3.5999 no . 3_655 H58 C68 3.1486 no . 3_655 H58 H1 2.9728 no . 4_544 H58 H3 3.5209 no . 4_544 H58 H8 3.5344 no . 2_544 H58 H17 3.4761 no . 3_655 H58 H32 2.4597 no . 3_655 H58 H47 3.0091 no . 3_655 H58 H52 3.3664 no . 2_544 H58 H57 2.7723 no . 3_655 H59 C2 3.5983 no . 4_554 H59 H2 3.1086 no . 4_554 H59 H3 3.1965 no . 4_554 H60 N2 3.3083 no . 2_555 H60 C32 2.9859 no . 2_555 H60 C41 3.0474 no . 2_555 H60 C43 3.2223 no . 2_555 H60 C59 3.1512 no . 2_555 H60 H20 3.0816 no . 2_555 H60 H24 2.9987 no . 2_555 H60 H37 3.4706 no . 2_555 H60 H41 3.5492 no . 4_555 H60 H49 3.1991 no . 3_655 H60 H50 3.3890 no . 3_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #============================================================================== data_1-Zn-2 _database_code_depnum_ccdc_archive 'CCDC 898047' #TrackingRef 'cif_898046-898047.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C47 H41 N5 O4 Zn' _chemical_formula_moiety 'C47 H41 N5 O4 Zn' _chemical_formula_weight 805.25 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 25.194(8) _cell_length_b 7.483(3) _cell_length_c 22.121(8) _cell_angle_alpha 90.0000 _cell_angle_beta 112.754(4) _cell_angle_gamma 90.0000 _cell_volume 3846(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5684 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 25.33 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680.00 _exptl_absorpt_coefficient_mu 0.692 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.837 _exptl_absorpt_correction_T_max 0.871 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 25031 _diffrn_reflns_av_R_equivalents 0.0970 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6945 _reflns_number_gt 4694 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0881 _refine_ls_wR_factor_ref 0.2336 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6945 _refine_ls_number_parameters 514 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0932P)^2^+8.0597P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.990 _refine_diff_density_min -0.620 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.20753(3) 0.04540(9) 0.74205(3) 0.0285(3) Uani 1.0 4 d . . . O1 O -0.04233(18) 0.2929(7) 0.4857(2) 0.0461(13) Uani 1.0 4 d . . . O2 O 0.60349(16) -0.1468(6) 0.8192(2) 0.0345(11) Uani 1.0 4 d . . . O3 O 0.20913(17) 0.0207(6) 1.0501(2) 0.0338(11) Uani 1.0 4 d . . . O4 O 0.45872(17) -0.1475(6) 0.51343(19) 0.0340(11) Uani 1.0 4 d . . . N1 N 0.2857(2) -0.0392(7) 0.8011(3) 0.0257(11) Uani 1.0 4 d . . . N2 N 0.1928(2) 0.2679(7) 0.7841(3) 0.0300(12) Uani 1.0 4 d . . . N3 N 0.32212(19) -0.0564(6) 0.7135(3) 0.0245(11) Uani 1.0 4 d . . . N4 N 0.22139(19) 0.0359(7) 0.6586(3) 0.0246(11) Uani 1.0 4 d . . . N5 N 0.1334(2) -0.0712(7) 0.7316(3) 0.0272(11) Uani 1.0 4 d . . . C1 C 0.2862(3) -0.0298(8) 0.9146(3) 0.0272(13) Uani 1.0 4 d . . . C2 C 0.2848(3) 0.4267(10) 0.8071(4) 0.0479(19) Uani 1.0 4 d . . . C3 C 0.2291(3) 0.4038(9) 0.8138(3) 0.0353(15) Uani 1.0 4 d . . . C4 C 0.2056(3) 0.5131(9) 0.8489(4) 0.0407(17) Uani 1.0 4 d . . . C5 C 0.1417(3) -0.3456(9) 0.6727(3) 0.0419(17) Uani 1.0 4 d . . . C6 C 0.1105(3) -0.2270(9) 0.7013(3) 0.0346(15) Uani 1.0 4 d . . . C7 C 0.0553(3) -0.2536(10) 0.7033(4) 0.0423(17) Uani 1.0 4 d . . . C8 C 0.0439(3) -0.1099(10) 0.7345(4) 0.0426(17) Uani 1.0 4 d . . . C9 C 0.1525(3) 0.4446(9) 0.8397(3) 0.0401(17) Uani 1.0 4 d . . . C10 C 0.0946(3) 0.1075(9) 0.5017(3) 0.0343(15) Uani 1.0 4 d . . . C11 C -0.0708(3) 0.3584(11) 0.5256(4) 0.052(2) Uani 1.0 4 d . . . C12 C 0.3138(3) -0.0516(8) 0.8673(3) 0.0238(13) Uani 1.0 4 d . . . C13 C 0.2756(3) -0.0249(8) 0.5949(3) 0.0258(13) Uani 1.0 4 d . . . C14 C 0.5492(3) -0.1267(8) 0.8180(3) 0.0291(14) Uani 1.0 4 d . . . C15 C 0.3231(3) 0.0003(8) 0.5161(3) 0.0299(14) Uani 1.0 4 d . . . C16 C 0.4394(3) -0.1072(8) 0.8232(3) 0.0293(14) Uani 1.0 4 d . . . C17 C 0.3291(3) -0.0594(7) 0.7763(3) 0.0238(13) Uani 1.0 4 d . . . C18 C 0.4849(3) -0.2025(8) 0.8712(3) 0.0287(14) Uani 1.0 4 d . . . C19 C 0.1287(3) 0.1241(8) 0.5693(3) 0.0297(14) Uani 1.0 4 d . . . C20 C 0.3730(3) -0.0831(8) 0.8855(3) 0.0290(14) Uani 1.0 4 d . . . C21 C 0.4162(3) -0.1271(8) 0.5374(3) 0.0291(14) Uani 1.0 4 d . . . C22 C 0.2265(3) -0.0408(8) 0.8961(3) 0.0311(14) Uani 1.0 4 d . . . C23 C 0.3841(3) -0.0880(8) 0.8295(3) 0.0285(14) Uani 1.0 4 d . . . C24 C 0.3236(3) -0.0625(8) 0.5755(3) 0.0251(13) Uani 1.0 4 d . . . C25 C 0.4513(3) -0.0260(8) 0.7736(3) 0.0267(13) Uani 1.0 4 d . . . C26 C 0.2025(3) -0.0208(9) 0.9424(3) 0.0307(14) Uani 1.0 4 d . . . C27 C 0.5390(3) -0.2115(8) 0.8689(3) 0.0321(14) Uani 1.0 4 d . . . C28 C 0.2366(3) 0.0080(8) 1.0081(3) 0.0325(15) Uani 1.0 4 d . . . C29 C 0.5050(3) -0.0336(9) 0.7702(3) 0.0306(14) Uani 1.0 4 d . . . C30 C 0.2963(3) 0.0220(8) 1.0272(3) 0.0270(13) Uani 1.0 4 d . . . C31 C 0.1450(3) 0.2878(9) 0.7996(3) 0.0334(15) Uani 1.0 4 d . . . C32 C 0.0920(3) 0.0039(10) 0.7519(4) 0.0370(16) Uani 1.0 4 d . . . C33 C 0.1880(3) 0.0608(8) 0.5937(3) 0.0270(13) Uani 1.0 4 d . . . C34 C 0.3680(3) -0.0317(8) 0.4960(3) 0.0284(14) Uani 1.0 4 d . . . C35 C 0.2195(3) 0.0244(8) 0.5546(3) 0.0272(13) Uani 1.0 4 d . . . C36 C 0.2758(3) -0.0192(8) 0.6606(3) 0.0266(13) Uani 1.0 4 d . . . C37 C 0.0140(3) 0.2401(9) 0.5161(3) 0.0353(15) Uani 1.0 4 d . . . C38 C 0.0387(3) 0.1648(10) 0.4761(4) 0.0398(17) Uani 1.0 4 d . . . C39 C 0.2442(3) 0.0376(9) 1.1185(3) 0.0323(14) Uani 1.0 4 d . . . C40 C 0.6128(3) -0.0853(11) 0.7627(4) 0.0446(18) Uani 1.0 4 d . . . C41 C 0.3199(3) 0.0039(8) 0.9814(3) 0.0291(14) Uani 1.0 4 d . . . C42 C 0.0466(3) 0.2598(9) 0.5833(3) 0.0365(16) Uani 1.0 4 d . . . C43 C 0.5119(3) -0.2266(10) 0.5562(3) 0.0407(17) Uani 1.0 4 d . . . C44 C 0.3727(3) -0.1608(8) 0.6155(3) 0.0285(14) Uani 1.0 4 d . . . C45 C 0.1034(3) 0.2017(9) 0.6081(3) 0.0346(15) Uani 1.0 4 d . . . C46 C 0.4183(3) -0.1911(9) 0.5963(3) 0.0304(14) Uani 1.0 4 d . . . C47 C 0.0995(3) 0.1679(10) 0.7828(3) 0.0371(16) Uani 1.0 4 d . . . H1 H 0.2780 0.4436 0.7608 0.0574 Uiso 1.0 4 calc R . . H2 H 0.3085 0.3201 0.8238 0.0574 Uiso 1.0 4 calc R . . H3 H 0.3047 0.5315 0.8323 0.0574 Uiso 1.0 4 calc R . . H4 H 0.2231 0.6152 0.8743 0.0488 Uiso 1.0 4 calc R . . H5 H 0.1778 -0.3847 0.7073 0.0503 Uiso 1.0 4 calc R . . H6 H 0.1500 -0.2804 0.6390 0.0503 Uiso 1.0 4 calc R . . H7 H 0.1178 -0.4501 0.6530 0.0503 Uiso 1.0 4 calc R . . H8 H 0.0308 -0.3533 0.6860 0.0507 Uiso 1.0 4 calc R . . H9 H 0.0100 -0.0907 0.7428 0.0512 Uiso 1.0 4 calc R . . H10 H 0.1259 0.4916 0.8565 0.0481 Uiso 1.0 4 calc R . . H11 H 0.1108 0.0557 0.4736 0.0412 Uiso 1.0 4 calc R . . H12 H -0.0508 0.4648 0.5494 0.0626 Uiso 1.0 4 calc R . . H13 H -0.0708 0.2660 0.5570 0.0626 Uiso 1.0 4 calc R . . H14 H -0.1107 0.3897 0.4979 0.0626 Uiso 1.0 4 calc R . . H15 H 0.2909 0.0676 0.4884 0.0358 Uiso 1.0 4 calc R . . H16 H 0.4782 -0.2613 0.9057 0.0344 Uiso 1.0 4 calc R . . H17 H 0.4005 -0.0984 0.9290 0.0348 Uiso 1.0 4 calc R . . H18 H 0.2024 -0.0620 0.8516 0.0373 Uiso 1.0 4 calc R . . H19 H 0.4214 0.0375 0.7405 0.0320 Uiso 1.0 4 calc R . . H20 H 0.1619 -0.0269 0.9290 0.0369 Uiso 1.0 4 calc R . . H21 H 0.5691 -0.2750 0.9018 0.0385 Uiso 1.0 4 calc R . . H22 H 0.5115 0.0242 0.7354 0.0367 Uiso 1.0 4 calc R . . H23 H 0.3202 0.0440 1.0718 0.0324 Uiso 1.0 4 calc R . . H24 H 0.3661 0.0104 0.4547 0.0341 Uiso 1.0 4 calc R . . H25 H 0.2049 0.0321 0.5081 0.0326 Uiso 1.0 4 calc R . . H26 H 0.0166 0.1527 0.4304 0.0478 Uiso 1.0 4 calc R . . H27 H 0.2698 0.1410 1.1253 0.0388 Uiso 1.0 4 calc R . . H28 H 0.2674 -0.0709 1.1337 0.0388 Uiso 1.0 4 calc R . . H29 H 0.2196 0.0541 1.1431 0.0388 Uiso 1.0 4 calc R . . H30 H 0.5830 -0.1343 0.7230 0.0535 Uiso 1.0 4 calc R . . H31 H 0.6508 -0.1252 0.7655 0.0535 Uiso 1.0 4 calc R . . H32 H 0.6112 0.0455 0.7611 0.0535 Uiso 1.0 4 calc R . . H33 H 0.3605 0.0144 0.9949 0.0350 Uiso 1.0 4 calc R . . H34 H 0.0303 0.3117 0.6114 0.0438 Uiso 1.0 4 calc R . . H35 H 0.5046 -0.3473 0.5683 0.0488 Uiso 1.0 4 calc R . . H36 H 0.5290 -0.1535 0.5958 0.0488 Uiso 1.0 4 calc R . . H37 H 0.5386 -0.2329 0.5336 0.0488 Uiso 1.0 4 calc R . . H38 H 0.3745 -0.2068 0.6563 0.0343 Uiso 1.0 4 calc R . . H39 H 0.1258 0.2160 0.6535 0.0416 Uiso 1.0 4 calc R . . H40 H 0.4510 -0.2565 0.6240 0.0365 Uiso 1.0 4 calc R . . H41 H 0.0686 0.2043 0.7945 0.0445 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0251(4) 0.0295(4) 0.0287(5) 0.0024(3) 0.0081(3) -0.0001(3) O1 0.028(3) 0.060(4) 0.039(3) 0.017(3) 0.002(2) 0.008(3) O2 0.022(3) 0.046(3) 0.034(3) 0.0008(19) 0.0094(19) 0.002(2) O3 0.026(3) 0.050(3) 0.030(3) -0.005(2) 0.0159(19) -0.005(2) O4 0.033(3) 0.043(3) 0.026(3) 0.008(2) 0.0112(19) 0.0040(19) N1 0.027(3) 0.024(3) 0.024(3) -0.001(2) 0.008(2) -0.002(2) N2 0.030(3) 0.029(3) 0.030(3) 0.001(3) 0.010(3) -0.001(3) N3 0.021(3) 0.025(3) 0.025(3) -0.002(2) 0.005(2) 0.002(2) N4 0.021(3) 0.026(3) 0.025(3) 0.002(2) 0.006(2) 0.001(2) N5 0.021(3) 0.029(3) 0.029(3) 0.000(2) 0.006(2) 0.001(2) C1 0.028(3) 0.018(3) 0.035(4) 0.002(3) 0.011(3) 0.005(3) C2 0.047(5) 0.049(5) 0.046(5) -0.014(4) 0.016(4) -0.006(4) C3 0.038(4) 0.028(4) 0.037(4) 0.001(3) 0.011(3) 0.001(3) C4 0.053(5) 0.035(4) 0.031(4) 0.003(4) 0.014(4) -0.005(3) C5 0.045(4) 0.034(4) 0.036(4) 0.001(3) 0.004(4) 0.000(3) C6 0.031(4) 0.035(4) 0.030(4) 0.003(3) 0.005(3) 0.008(3) C7 0.037(4) 0.043(5) 0.043(5) -0.012(4) 0.011(4) -0.005(4) C8 0.025(4) 0.050(5) 0.050(5) -0.012(3) 0.012(3) -0.005(4) C9 0.055(5) 0.038(4) 0.031(4) 0.011(4) 0.021(4) -0.001(3) C10 0.028(4) 0.046(4) 0.029(4) -0.000(3) 0.011(3) -0.001(3) C11 0.039(5) 0.064(6) 0.051(5) 0.016(4) 0.016(4) -0.003(4) C12 0.027(3) 0.026(3) 0.017(3) -0.002(3) 0.007(3) -0.000(3) C13 0.025(3) 0.025(3) 0.029(4) 0.003(3) 0.012(3) 0.003(3) C14 0.018(3) 0.029(4) 0.039(4) 0.002(3) 0.009(3) -0.007(3) C15 0.029(4) 0.033(4) 0.023(4) 0.002(3) 0.006(3) 0.002(3) C16 0.027(3) 0.023(3) 0.028(4) 0.002(3) 0.001(3) -0.002(3) C17 0.022(3) 0.020(3) 0.025(4) 0.002(3) 0.005(3) 0.006(3) C18 0.029(4) 0.029(4) 0.027(4) 0.003(3) 0.008(3) -0.001(3) C19 0.026(3) 0.028(4) 0.032(4) -0.006(3) 0.008(3) 0.001(3) C20 0.026(3) 0.032(4) 0.024(4) 0.003(3) 0.004(3) 0.005(3) C21 0.034(4) 0.025(4) 0.029(4) -0.003(3) 0.012(3) -0.007(3) C22 0.027(4) 0.032(4) 0.029(4) -0.003(3) 0.005(3) -0.001(3) C23 0.024(3) 0.030(4) 0.028(4) 0.002(3) 0.007(3) 0.001(3) C24 0.019(3) 0.025(4) 0.029(4) -0.006(3) 0.007(3) -0.003(3) C25 0.024(3) 0.033(4) 0.022(3) 0.007(3) 0.008(3) 0.002(3) C26 0.020(3) 0.038(4) 0.032(4) -0.005(3) 0.007(3) -0.003(3) C27 0.033(4) 0.029(4) 0.028(4) 0.004(3) 0.005(3) -0.000(3) C28 0.033(4) 0.030(4) 0.033(4) 0.001(3) 0.011(3) 0.000(3) C29 0.034(4) 0.035(4) 0.021(4) -0.002(3) 0.009(3) 0.004(3) C30 0.026(3) 0.029(4) 0.026(4) 0.003(3) 0.010(3) 0.001(3) C31 0.034(4) 0.029(4) 0.037(4) 0.007(3) 0.013(3) -0.000(3) C32 0.023(4) 0.051(5) 0.037(4) 0.004(3) 0.012(3) -0.001(3) C33 0.022(3) 0.034(4) 0.025(4) -0.003(3) 0.010(3) -0.002(3) C34 0.025(3) 0.032(4) 0.026(4) -0.001(3) 0.008(3) 0.001(3) C35 0.027(3) 0.035(4) 0.020(4) 0.005(3) 0.009(3) 0.001(3) C36 0.030(4) 0.025(3) 0.023(4) -0.002(3) 0.008(3) -0.000(3) C37 0.024(4) 0.040(4) 0.038(4) 0.006(3) 0.007(3) 0.005(3) C38 0.028(4) 0.056(5) 0.030(4) 0.002(3) 0.005(3) 0.003(3) C39 0.037(4) 0.038(4) 0.027(4) 0.003(3) 0.018(3) 0.004(3) C40 0.030(4) 0.061(5) 0.040(5) -0.004(4) 0.011(3) -0.007(4) C41 0.025(4) 0.034(4) 0.030(4) -0.003(3) 0.012(3) 0.001(3) C42 0.040(4) 0.034(4) 0.029(4) 0.012(3) 0.006(3) -0.001(3) C43 0.029(4) 0.054(5) 0.031(4) 0.009(3) 0.003(3) -0.001(3) C44 0.028(4) 0.029(4) 0.028(4) 0.005(3) 0.009(3) 0.004(3) C45 0.036(4) 0.030(4) 0.031(4) 0.005(3) 0.006(3) 0.000(3) C46 0.027(4) 0.032(4) 0.027(4) -0.001(3) 0.005(3) -0.003(3) C47 0.031(4) 0.052(5) 0.031(4) 0.009(3) 0.015(3) -0.001(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 N1 1.998(5) yes . . Zn1 N2 2.010(6) yes . . Zn1 N4 2.009(6) yes . . Zn1 N5 1.991(6) yes . . O1 C11 1.425(11) yes . . O1 C37 1.371(7) yes . . O2 C14 1.366(8) yes . . O2 C40 1.434(10) yes . . O3 C28 1.359(10) yes . . O3 C39 1.432(7) yes . . O4 C21 1.374(9) yes . . O4 C43 1.436(7) yes . . N1 C12 1.362(7) yes . . N1 C17 1.408(9) yes . . N2 C3 1.356(8) yes . . N2 C31 1.384(10) yes . . N3 C17 1.331(8) yes . . N3 C36 1.325(7) yes . . N4 C33 1.367(7) yes . . N4 C36 1.416(9) yes . . N5 C6 1.358(8) yes . . N5 C32 1.404(10) yes . . C1 C12 1.470(11) yes . . C1 C22 1.400(9) yes . . C1 C41 1.414(8) yes . . C2 C3 1.476(12) yes . . C3 C4 1.408(11) yes . . C4 C9 1.371(11) yes . . C5 C6 1.480(11) yes . . C6 C7 1.420(11) yes . . C7 C8 1.367(11) yes . . C8 C32 1.408(10) yes . . C9 C31 1.439(10) yes . . C10 C19 1.412(8) yes . . C10 C38 1.368(9) yes . . C12 C20 1.406(9) yes . . C13 C24 1.459(10) yes . . C13 C35 1.397(8) yes . . C13 C36 1.452(10) yes . . C14 C27 1.400(10) yes . . C14 C29 1.391(8) yes . . C15 C24 1.390(10) yes . . C15 C34 1.386(11) yes . . C16 C18 1.418(8) yes . . C16 C23 1.460(10) yes . . C16 C25 1.385(10) yes . . C17 C23 1.446(7) yes . . C18 C27 1.385(10) yes . . C19 C33 1.457(9) yes . . C19 C45 1.379(11) yes . . C20 C23 1.372(10) yes . . C21 C34 1.401(8) yes . . C21 C46 1.370(10) yes . . C22 C26 1.386(11) yes . . C24 C44 1.417(8) yes . . C25 C29 1.384(10) yes . . C26 C28 1.390(8) yes . . C28 C30 1.399(9) yes . . C30 C41 1.367(11) yes . . C31 C47 1.388(10) yes . . C32 C47 1.382(10) yes . . C33 C35 1.409(11) yes . . C37 C38 1.383(11) yes . . C37 C42 1.403(9) yes . . C42 C45 1.390(9) yes . . C44 C46 1.389(10) yes . . C2 H1 0.980 no . . C2 H2 0.980 no . . C2 H3 0.980 no . . C4 H4 0.950 no . . C5 H5 0.980 no . . C5 H6 0.980 no . . C5 H7 0.980 no . . C7 H8 0.950 no . . C8 H9 0.950 no . . C9 H10 0.950 no . . C10 H11 0.950 no . . C11 H12 0.980 no . . C11 H13 0.980 no . . C11 H14 0.980 no . . C15 H15 0.950 no . . C18 H16 0.950 no . . C20 H17 0.950 no . . C22 H18 0.950 no . . C25 H19 0.950 no . . C26 H20 0.950 no . . C27 H21 0.950 no . . C29 H22 0.950 no . . C30 H23 0.950 no . . C34 H24 0.950 no . . C35 H25 0.950 no . . C38 H26 0.950 no . . C39 H27 0.980 no . . C39 H28 0.980 no . . C39 H29 0.980 no . . C40 H30 0.980 no . . C40 H31 0.980 no . . C40 H32 0.980 no . . C41 H33 0.950 no . . C42 H34 0.950 no . . C43 H35 0.980 no . . C43 H36 0.980 no . . C43 H37 0.980 no . . C44 H38 0.950 no . . C45 H39 0.950 no . . C46 H40 0.950 no . . C47 H41 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Zn1 N2 105.74(19) yes . . . N1 Zn1 N4 96.4(2) yes . . . N1 Zn1 N5 125.4(2) yes . . . N2 Zn1 N4 125.7(2) yes . . . N2 Zn1 N5 94.8(3) yes . . . N4 Zn1 N5 111.5(2) yes . . . C11 O1 C37 118.0(5) yes . . . C14 O2 C40 116.6(5) yes . . . C28 O3 C39 117.2(5) yes . . . C21 O4 C43 117.4(5) yes . . . Zn1 N1 C12 134.1(5) yes . . . Zn1 N1 C17 119.8(4) yes . . . C12 N1 C17 104.6(5) yes . . . Zn1 N2 C3 129.4(5) yes . . . Zn1 N2 C31 122.6(4) yes . . . C3 N2 C31 106.7(6) yes . . . C17 N3 C36 130.0(6) yes . . . Zn1 N4 C33 134.9(5) yes . . . Zn1 N4 C36 119.5(4) yes . . . C33 N4 C36 105.5(6) yes . . . Zn1 N5 C6 129.4(5) yes . . . Zn1 N5 C32 124.6(4) yes . . . C6 N5 C32 105.9(6) yes . . . C12 C1 C22 122.4(5) yes . . . C12 C1 C41 120.4(6) yes . . . C22 C1 C41 117.3(7) yes . . . N2 C3 C2 121.8(7) yes . . . N2 C3 C4 110.7(7) yes . . . C2 C3 C4 127.5(6) yes . . . C3 C4 C9 107.2(6) yes . . . N5 C6 C5 122.0(6) yes . . . N5 C6 C7 109.9(7) yes . . . C5 C6 C7 128.1(6) yes . . . C6 C7 C8 107.8(6) yes . . . C7 C8 C32 106.6(7) yes . . . C4 C9 C31 106.6(7) yes . . . C19 C10 C38 121.3(7) yes . . . N1 C12 C1 124.4(5) yes . . . N1 C12 C20 111.9(6) yes . . . C1 C12 C20 123.7(5) yes . . . C24 C13 C35 127.7(6) yes . . . C24 C13 C36 128.1(5) yes . . . C35 C13 C36 104.0(6) yes . . . O2 C14 C27 115.4(5) yes . . . O2 C14 C29 124.8(7) yes . . . C27 C14 C29 119.8(6) yes . . . C24 C15 C34 122.3(6) yes . . . C18 C16 C23 120.2(6) yes . . . C18 C16 C25 117.0(6) yes . . . C23 C16 C25 122.7(5) yes . . . N1 C17 N3 126.5(5) yes . . . N1 C17 C23 110.1(6) yes . . . N3 C17 C23 123.4(6) yes . . . C16 C18 C27 121.2(7) yes . . . C10 C19 C33 118.7(7) yes . . . C10 C19 C45 117.2(6) yes . . . C33 C19 C45 124.1(5) yes . . . C12 C20 C23 108.1(5) yes . . . O4 C21 C34 114.4(6) yes . . . O4 C21 C46 125.4(5) yes . . . C34 C21 C46 120.2(7) yes . . . C1 C22 C26 120.4(6) yes . . . C16 C23 C17 125.9(6) yes . . . C16 C23 C20 128.7(5) yes . . . C17 C23 C20 105.4(6) yes . . . C13 C24 C15 120.5(5) yes . . . C13 C24 C44 122.7(6) yes . . . C15 C24 C44 116.9(7) yes . . . C16 C25 C29 122.8(5) yes . . . C22 C26 C28 121.3(6) yes . . . C14 C27 C18 119.8(5) yes . . . O3 C28 C26 116.9(6) yes . . . O3 C28 C30 124.1(6) yes . . . C26 C28 C30 119.1(7) yes . . . C14 C29 C25 119.4(7) yes . . . C28 C30 C41 119.6(6) yes . . . N2 C31 C9 108.7(6) yes . . . N2 C31 C47 124.9(6) yes . . . C9 C31 C47 126.2(8) yes . . . N5 C32 C8 109.8(6) yes . . . N5 C32 C47 122.5(6) yes . . . C8 C32 C47 127.7(8) yes . . . N4 C33 C19 124.0(7) yes . . . N4 C33 C35 110.8(5) yes . . . C19 C33 C35 125.2(6) yes . . . C15 C34 C21 119.2(6) yes . . . C13 C35 C33 109.3(6) yes . . . N3 C36 N4 126.9(6) yes . . . N3 C36 C13 122.7(6) yes . . . N4 C36 C13 110.4(5) yes . . . O1 C37 C38 116.1(6) yes . . . O1 C37 C42 124.1(7) yes . . . C38 C37 C42 119.8(6) yes . . . C10 C38 C37 120.6(6) yes . . . C1 C41 C30 122.4(6) yes . . . C37 C42 C45 118.5(7) yes . . . C24 C44 C46 121.3(6) yes . . . C19 C45 C42 122.7(6) yes . . . C21 C46 C44 120.1(6) yes . . . C31 C47 C32 130.4(7) yes . . . C3 C2 H1 109.472 no . . . C3 C2 H2 109.469 no . . . C3 C2 H3 109.460 no . . . H1 C2 H2 109.475 no . . . H1 C2 H3 109.480 no . . . H2 C2 H3 109.471 no . . . C3 C4 H4 126.410 no . . . C9 C4 H4 126.389 no . . . C6 C5 H5 109.475 no . . . C6 C5 H6 109.470 no . . . C6 C5 H7 109.470 no . . . H5 C5 H6 109.463 no . . . H5 C5 H7 109.472 no . . . H6 C5 H7 109.477 no . . . C6 C7 H8 126.104 no . . . C8 C7 H8 126.107 no . . . C7 C8 H9 126.689 no . . . C32 C8 H9 126.684 no . . . C4 C9 H10 126.709 no . . . C31 C9 H10 126.717 no . . . C19 C10 H11 119.352 no . . . C38 C10 H11 119.363 no . . . O1 C11 H12 109.476 no . . . O1 C11 H13 109.476 no . . . O1 C11 H14 109.461 no . . . H12 C11 H13 109.479 no . . . H12 C11 H14 109.465 no . . . H13 C11 H14 109.471 no . . . C24 C15 H15 118.856 no . . . C34 C15 H15 118.855 no . . . C16 C18 H16 119.394 no . . . C27 C18 H16 119.377 no . . . C12 C20 H17 125.946 no . . . C23 C20 H17 125.976 no . . . C1 C22 H18 119.821 no . . . C26 C22 H18 119.815 no . . . C16 C25 H19 118.614 no . . . C29 C25 H19 118.619 no . . . C22 C26 H20 119.364 no . . . C28 C26 H20 119.357 no . . . C14 C27 H21 120.100 no . . . C18 C27 H21 120.089 no . . . C14 C29 H22 120.317 no . . . C25 C29 H22 120.303 no . . . C28 C30 H23 120.199 no . . . C41 C30 H23 120.202 no . . . C15 C34 H24 120.415 no . . . C21 C34 H24 120.413 no . . . C13 C35 H25 125.380 no . . . C33 C35 H25 125.368 no . . . C10 C38 H26 119.718 no . . . C37 C38 H26 119.721 no . . . O3 C39 H27 109.481 no . . . O3 C39 H28 109.474 no . . . O3 C39 H29 109.473 no . . . H27 C39 H28 109.468 no . . . H27 C39 H29 109.469 no . . . H28 C39 H29 109.463 no . . . O2 C40 H30 109.472 no . . . O2 C40 H31 109.467 no . . . O2 C40 H32 109.471 no . . . H30 C40 H31 109.476 no . . . H30 C40 H32 109.472 no . . . H31 C40 H32 109.471 no . . . C1 C41 H33 118.803 no . . . C30 C41 H33 118.819 no . . . C37 C42 H34 120.746 no . . . C45 C42 H34 120.759 no . . . O4 C43 H35 109.474 no . . . O4 C43 H36 109.474 no . . . O4 C43 H37 109.466 no . . . H35 C43 H36 109.467 no . . . H35 C43 H37 109.473 no . . . H36 C43 H37 109.473 no . . . C24 C44 H38 119.354 no . . . C46 C44 H38 119.355 no . . . C19 C45 H39 118.651 no . . . C42 C45 H39 118.641 no . . . C21 C46 H40 119.934 no . . . C44 C46 H40 119.937 no . . . C31 C47 H41 114.818 no . . . C32 C47 H41 114.827 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Zn1 N2 C3 41.1(5) no . . . . N1 Zn1 N2 C31 -124.5(4) no . . . . N2 Zn1 N1 C12 41.4(5) no . . . . N2 Zn1 N1 C17 -122.1(4) no . . . . N1 Zn1 N4 C33 174.3(5) no . . . . N1 Zn1 N4 C36 -0.5(4) no . . . . N4 Zn1 N1 C12 171.4(5) no . . . . N4 Zn1 N1 C17 7.8(4) no . . . . N1 Zn1 N5 C6 -72.2(5) no . . . . N1 Zn1 N5 C32 112.5(4) no . . . . N5 Zn1 N1 C12 -66.5(5) no . . . . N5 Zn1 N1 C17 130.0(4) no . . . . N2 Zn1 N4 C33 -71.1(5) no . . . . N2 Zn1 N4 C36 114.2(4) no . . . . N4 Zn1 N2 C3 -69.1(5) no . . . . N4 Zn1 N2 C31 125.3(4) no . . . . N2 Zn1 N5 C6 174.6(4) no . . . . N2 Zn1 N5 C32 -0.7(4) no . . . . N5 Zn1 N2 C3 170.0(4) no . . . . N5 Zn1 N2 C31 4.4(4) no . . . . N4 Zn1 N5 C6 43.1(5) no . . . . N4 Zn1 N5 C32 -132.2(4) no . . . . N5 Zn1 N4 C33 42.2(5) no . . . . N5 Zn1 N4 C36 -132.6(3) no . . . . C11 O1 C37 C38 175.3(6) no . . . . C11 O1 C37 C42 -5.3(10) no . . . . C40 O2 C14 C27 170.8(5) no . . . . C40 O2 C14 C29 -7.8(8) no . . . . C39 O3 C28 C26 175.6(5) no . . . . C39 O3 C28 C30 -4.3(8) no . . . . C43 O4 C21 C34 173.4(5) no . . . . C43 O4 C21 C46 -6.6(8) no . . . . Zn1 N1 C12 C1 11.7(9) no . . . . Zn1 N1 C12 C20 -166.7(4) no . . . . Zn1 N1 C17 N3 -12.0(7) no . . . . Zn1 N1 C17 C23 169.0(3) no . . . . C12 N1 C17 N3 -179.9(5) no . . . . C12 N1 C17 C23 1.2(6) no . . . . C17 N1 C12 C1 177.0(5) no . . . . C17 N1 C12 C20 -1.4(6) no . . . . Zn1 N2 C3 C2 13.6(8) no . . . . Zn1 N2 C3 C4 -167.2(4) no . . . . Zn1 N2 C31 C9 169.3(3) no . . . . Zn1 N2 C31 C47 -6.5(8) no . . . . C3 N2 C31 C9 0.9(6) no . . . . C3 N2 C31 C47 -174.9(5) no . . . . C31 N2 C3 C2 -179.1(5) no . . . . C31 N2 C3 C4 0.2(6) no . . . . C17 N3 C36 N4 3.2(10) no . . . . C17 N3 C36 C13 -179.1(5) no . . . . C36 N3 C17 N1 6.6(9) no . . . . C36 N3 C17 C23 -174.5(5) no . . . . Zn1 N4 C33 C19 6.8(9) no . . . . Zn1 N4 C33 C35 -175.7(4) no . . . . Zn1 N4 C36 N3 -4.8(8) no . . . . Zn1 N4 C36 C13 177.2(3) no . . . . C33 N4 C36 N3 179.0(5) no . . . . C33 N4 C36 C13 1.0(6) no . . . . C36 N4 C33 C19 -177.9(5) no . . . . C36 N4 C33 C35 -0.4(6) no . . . . Zn1 N5 C6 C5 3.7(8) no . . . . Zn1 N5 C6 C7 -177.3(3) no . . . . Zn1 N5 C32 C8 177.3(3) no . . . . Zn1 N5 C32 C47 -1.4(8) no . . . . C6 N5 C32 C8 1.0(6) no . . . . C6 N5 C32 C47 -177.7(5) no . . . . C32 N5 C6 C5 179.8(5) no . . . . C32 N5 C6 C7 -1.2(6) no . . . . C12 C1 C22 C26 179.5(5) no . . . . C22 C1 C12 N1 17.2(9) no . . . . C22 C1 C12 C20 -164.5(5) no . . . . C12 C1 C41 C30 -178.8(5) no . . . . C41 C1 C12 N1 -162.6(5) no . . . . C41 C1 C12 C20 15.6(8) no . . . . C22 C1 C41 C30 1.3(9) no . . . . C41 C1 C22 C26 -0.7(8) no . . . . N2 C3 C4 C9 -1.1(7) no . . . . C2 C3 C4 C9 178.0(6) no . . . . C3 C4 C9 C31 1.6(7) no . . . . N5 C6 C7 C8 1.0(7) no . . . . C5 C6 C7 C8 179.9(6) no . . . . C6 C7 C8 C32 -0.3(7) no . . . . C7 C8 C32 N5 -0.4(8) no . . . . C7 C8 C32 C47 178.2(6) no . . . . C4 C9 C31 N2 -1.6(7) no . . . . C4 C9 C31 C47 174.1(5) no . . . . C19 C10 C38 C37 -0.3(11) no . . . . C38 C10 C19 C33 -179.9(6) no . . . . C38 C10 C19 C45 -0.6(10) no . . . . N1 C12 C20 C23 1.2(7) no . . . . C1 C12 C20 C23 -177.2(5) no . . . . C24 C13 C35 C33 -175.6(5) no . . . . C35 C13 C24 C15 20.2(9) no . . . . C35 C13 C24 C44 -160.7(6) no . . . . C24 C13 C36 N3 -2.7(9) no . . . . C24 C13 C36 N4 175.4(5) no . . . . C36 C13 C24 C15 -155.6(5) no . . . . C36 C13 C24 C44 23.5(9) no . . . . C35 C13 C36 N3 -179.3(5) no . . . . C35 C13 C36 N4 -1.2(6) no . . . . C36 C13 C35 C33 1.0(6) no . . . . O2 C14 C27 C18 -178.6(5) no . . . . O2 C14 C29 C25 178.6(5) no . . . . C27 C14 C29 C25 0.0(9) no . . . . C29 C14 C27 C18 0.1(9) no . . . . C24 C15 C34 C21 -1.5(9) no . . . . C34 C15 C24 C13 179.7(5) no . . . . C34 C15 C24 C44 0.5(8) no . . . . C18 C16 C23 C17 -154.6(5) no . . . . C18 C16 C23 C20 29.3(9) no . . . . C23 C16 C18 C27 -175.2(5) no . . . . C18 C16 C25 C29 -0.7(9) no . . . . C25 C16 C18 C27 0.9(8) no . . . . C23 C16 C25 C29 175.3(5) no . . . . C25 C16 C23 C17 29.5(9) no . . . . C25 C16 C23 C20 -146.6(6) no . . . . N1 C17 C23 C16 -177.3(5) no . . . . N1 C17 C23 C20 -0.5(6) no . . . . N3 C17 C23 C16 3.6(9) no . . . . N3 C17 C23 C20 -179.5(5) no . . . . C16 C18 C27 C14 -0.6(9) no . . . . C10 C19 C33 N4 -166.2(6) no . . . . C10 C19 C33 C35 16.6(9) no . . . . C10 C19 C45 C42 1.0(10) no . . . . C33 C19 C45 C42 -179.6(6) no . . . . C45 C19 C33 N4 14.4(10) no . . . . C45 C19 C33 C35 -162.7(6) no . . . . C12 C20 C23 C16 176.3(5) no . . . . C12 C20 C23 C17 -0.4(6) no . . . . O4 C21 C34 C15 -178.5(5) no . . . . O4 C21 C46 C44 179.5(5) no . . . . C34 C21 C46 C44 -0.5(9) no . . . . C46 C21 C34 C15 1.5(8) no . . . . C1 C22 C26 C28 -0.9(9) no . . . . C13 C24 C44 C46 -178.6(5) no . . . . C15 C24 C44 C46 0.5(8) no . . . . C16 C25 C29 C14 0.3(9) no . . . . C22 C26 C28 O3 -178.1(5) no . . . . C22 C26 C28 C30 1.8(9) no . . . . O3 C28 C30 C41 178.8(5) no . . . . C26 C28 C30 C41 -1.2(9) no . . . . C28 C30 C41 C1 -0.4(9) no . . . . N2 C31 C47 C32 4.0(10) no . . . . C9 C31 C47 C32 -171.0(6) no . . . . N5 C32 C47 C31 0.4(10) no . . . . C8 C32 C47 C31 -178.0(6) no . . . . N4 C33 C35 C13 -0.4(7) no . . . . C19 C33 C35 C13 177.0(5) no . . . . O1 C37 C38 C10 -179.9(6) no . . . . O1 C37 C42 C45 -179.6(6) no . . . . C38 C37 C42 C45 -0.2(10) no . . . . C42 C37 C38 C10 0.7(10) no . . . . C37 C42 C45 C19 -0.7(10) no . . . . C24 C44 C46 C21 -0.6(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 N3 3.274(6) no . . Zn1 C1 3.600(6) no . . Zn1 C2 3.440(8) no . . Zn1 C5 3.420(7) no . . Zn1 C22 3.316(7) no . . Zn1 C45 3.319(6) no . . Zn1 C47 3.311(8) no . . N1 C2 3.489(9) no . . N1 C22 3.010(10) no . . N1 C36 3.024(9) no . . N2 C22 3.250(8) no . . N2 C32 3.076(9) no . . N3 C12 3.488(9) no . . N3 C16 3.035(7) no . . N3 C20 3.519(8) no . . N3 C24 3.069(9) no . . N3 C25 3.011(7) no . . N3 C33 3.505(7) no . . N3 C35 3.519(7) no . . N3 C44 3.013(9) no . . N4 C5 3.573(9) no . . N4 C17 3.031(6) no . . N4 C45 3.008(8) no . . N5 C22 3.491(7) no . . N5 C31 3.038(8) no . . N5 C45 3.258(9) no . . C1 C28 2.815(11) no . . C3 C47 3.538(10) no . . C4 C47 3.596(10) no . . C6 C47 3.528(10) no . . C7 C47 3.573(10) no . . C10 C35 2.969(9) no . . C10 C42 2.776(11) no . . C11 C42 2.830(10) no . . C14 C16 2.817(10) no . . C15 C35 3.048(11) no . . C15 C46 2.767(8) no . . C17 C25 3.113(10) no . . C18 C20 3.088(10) no . . C18 C29 2.780(10) no . . C19 C37 2.805(9) no . . C20 C41 2.984(11) no . . C21 C24 2.813(10) no . . C22 C30 2.790(8) no . . C22 C31 3.381(8) no . . C22 C47 3.571(8) no . . C25 C27 2.766(8) no . . C25 C44 3.436(8) no . . C26 C41 2.750(9) no . . C29 C40 2.812(11) no . . C30 C39 2.802(11) no . . C34 C44 2.773(10) no . . C36 C44 3.156(10) no . . C38 C45 2.753(9) no . . C43 C46 2.835(11) no . . O1 C5 3.451(7) no . 3_556 O1 C10 3.327(9) no . 3_556 O1 C37 3.570(9) no . 3_566 O1 C38 3.520(9) no . 3_556 O2 C25 3.461(7) no . 2_646 O2 C30 3.486(7) no . 3_657 O3 C11 3.450(8) no . 2_546 O3 C19 3.466(8) no . 4_555 O3 C33 3.379(8) no . 4_555 O3 C35 3.413(8) no . 4_555 O4 O4 3.241(7) no . 3_656 O4 C20 3.465(7) no . 4_544 O4 C43 3.411(9) no . 3_656 N4 C39 3.421(9) no . 4_554 C2 C40 3.483(13) no . 2_656 C3 C5 3.577(9) no . 1_565 C4 C22 3.476(9) no . 1_565 C5 O1 3.451(7) no . 3_556 C5 C3 3.577(9) no . 1_545 C5 C39 3.547(11) no . 4_544 C10 O1 3.327(9) no . 3_556 C10 C11 3.550(11) no . 3_556 C11 O3 3.450(8) no . 2_556 C11 C10 3.550(11) no . 3_556 C11 C37 3.598(11) no . 3_566 C14 C29 3.588(9) no . 2_646 C19 O3 3.466(8) no . 4_554 C20 O4 3.465(7) no . 4_545 C22 C4 3.476(9) no . 1_545 C24 C30 3.587(8) no . 4_544 C25 O2 3.461(7) no . 2_656 C29 C14 3.588(9) no . 2_656 C30 O2 3.486(7) no . 3_657 C30 C24 3.587(8) no . 4_545 C30 C44 3.452(8) no . 4_545 C33 O3 3.379(8) no . 4_554 C33 C39 3.277(9) no . 4_554 C35 O3 3.413(8) no . 4_554 C35 C39 3.528(9) no . 4_554 C37 O1 3.570(9) no . 3_566 C37 C11 3.598(11) no . 3_566 C37 C38 3.339(10) no . 3_556 C38 O1 3.520(9) no . 3_556 C38 C37 3.339(10) no . 3_556 C38 C38 3.548(11) no . 3_556 C39 N4 3.421(9) no . 4_555 C39 C5 3.547(11) no . 4_545 C39 C33 3.277(9) no . 4_555 C39 C35 3.528(9) no . 4_555 C39 C40 3.561(8) no . 3_657 C40 C2 3.483(13) no . 2_646 C40 C39 3.561(8) no . 3_657 C43 O4 3.411(9) no . 3_656 C44 C30 3.452(8) no . 4_544 Zn1 H1 3.4112 no . . Zn1 H2 3.2268 no . . Zn1 H5 3.3262 no . . Zn1 H6 3.2684 no . . Zn1 H18 2.6028 no . . Zn1 H39 2.5666 no . . O1 H26 2.4900 no . . O1 H34 2.6771 no . . O2 H21 2.4960 no . . O2 H22 2.6684 no . . O3 H20 2.4998 no . . O3 H23 2.6560 no . . O4 H24 2.4870 no . . O4 H40 2.6564 no . . N1 H2 2.7549 no . . N1 H17 3.2000 no . . N1 H18 2.7370 no . . N2 H1 2.7318 no . . N2 H2 2.7279 no . . N2 H3 3.2627 no . . N2 H4 3.1843 no . . N2 H10 3.2089 no . . N2 H18 2.8457 no . . N2 H39 2.7524 no . . N2 H41 3.2607 no . . N3 H19 2.4391 no . . N3 H38 2.4307 no . . N4 H6 2.9013 no . . N4 H25 3.1914 no . . N4 H39 2.7250 no . . N5 H5 2.7402 no . . N5 H6 2.7359 no . . N5 H7 3.2693 no . . N5 H8 3.1843 no . . N5 H9 3.2160 no . . N5 H18 2.5488 no . . N5 H39 2.7171 no . . N5 H41 3.2581 no . . C1 H2 3.4741 no . . C1 H17 2.8175 no . . C1 H20 3.2708 no . . C1 H23 3.2913 no . . C2 H4 2.8981 no . . C3 H10 3.1595 no . . C4 H1 3.1881 no . . C4 H2 3.2004 no . . C4 H3 2.6658 no . . C5 H8 2.9194 no . . C6 H9 3.1744 no . . C6 H18 3.4612 no . . C6 H39 3.5454 no . . C7 H5 3.2066 no . . C7 H6 3.2214 no . . C7 H7 2.6895 no . . C8 H41 2.6538 no . . C9 H41 2.6581 no . . C10 H25 2.7868 no . . C10 H39 3.2422 no . . C11 H34 2.5444 no . . C12 H2 2.9288 no . . C12 H18 2.6924 no . . C12 H33 2.6510 no . . C13 H15 2.6239 no . . C13 H38 2.7001 no . . C14 H16 3.2652 no . . C14 H19 3.2476 no . . C14 H30 2.5546 no . . C14 H31 3.1934 no . . C14 H32 2.6840 no . . C15 H25 2.9235 no . . C15 H38 3.2532 no . . C16 H17 2.8663 no . . C16 H21 3.2990 no . . C16 H22 3.2813 no . . C16 H38 3.4921 no . . C17 H2 3.1397 no . . C17 H17 3.1664 no . . C17 H19 2.8258 no . . C17 H38 3.4540 no . . C18 H17 2.9769 no . . C18 H19 3.2511 no . . C19 H6 3.3445 no . . C19 H25 2.8294 no . . C19 H26 3.2781 no . . C19 H34 3.2825 no . . C20 H2 3.4475 no . . C20 H16 2.8431 no . . C20 H33 2.6610 no . . C21 H15 3.2578 no . . C21 H35 2.6382 no . . C21 H36 2.6332 no . . C21 H37 3.2141 no . . C21 H38 3.2424 no . . C22 H33 3.2606 no . . C23 H2 3.5746 no . . C23 H16 2.6548 no . . C23 H19 2.6594 no . . C24 H24 3.2850 no . . C24 H25 2.8659 no . . C24 H40 3.3005 no . . C25 H16 3.2506 no . . C25 H38 2.9025 no . . C26 H23 3.2645 no . . C27 H22 3.2753 no . . C28 H18 3.2714 no . . C28 H27 2.5953 no . . C28 H28 2.6468 no . . C28 H29 3.1956 no . . C28 H33 3.2447 no . . C29 H21 3.2728 no . . C29 H30 2.6650 no . . C29 H32 2.8222 no . . C29 H38 3.5247 no . . C29 H40 3.4175 no . . C30 H20 3.2607 no . . C30 H27 2.6587 no . . C30 H28 2.8095 no . . C31 H4 3.1772 no . . C31 H18 2.9965 no . . C31 H39 3.1237 no . . C32 H8 3.1474 no . . C32 H18 2.8461 no . . C32 H39 3.0673 no . . C33 H6 3.0297 no . . C33 H11 2.6174 no . . C33 H39 2.6773 no . . C34 H40 3.2613 no . . C35 H11 2.6410 no . . C35 H15 2.7432 no . . C36 H6 3.5936 no . . C36 H19 3.4269 no . . C36 H25 3.1702 no . . C36 H38 2.8893 no . . C37 H11 3.2424 no . . C37 H12 2.6381 no . . C37 H13 2.6286 no . . C37 H14 3.2080 no . . C37 H39 3.2543 no . . C38 H34 3.2711 no . . C39 H23 2.5022 no . . C40 H22 2.5220 no . . C40 H36 3.5106 no . . C41 H17 2.8049 no . . C41 H18 3.2687 no . . C42 H12 2.7407 no . . C42 H13 2.7847 no . . C42 H26 3.2675 no . . C43 H30 3.4915 no . . C43 H40 2.5377 no . . C44 H15 3.2544 no . . C44 H19 2.9543 no . . C45 H11 3.2415 no . . C46 H19 3.5944 no . . C46 H22 3.4636 no . . C46 H24 3.2597 no . . C46 H35 2.7409 no . . C46 H36 2.8056 no . . C47 H9 2.8397 no . . C47 H10 2.8508 no . . C47 H18 2.9902 no . . C47 H20 3.3348 no . . C47 H39 3.1959 no . . H1 H4 3.5437 no . . H2 H4 3.5517 no . . H3 H4 2.6380 no . . H4 H10 2.5028 no . . H5 H8 3.5560 no . . H6 H8 3.5798 no . . H7 H8 2.6647 no . . H8 H9 2.4946 no . . H9 H41 2.6561 no . . H10 H41 2.6559 no . . H11 H25 2.2003 no . . H11 H26 2.3050 no . . H12 H34 2.2794 no . . H13 H34 2.3820 no . . H14 H34 3.5148 no . . H15 H24 2.3260 no . . H15 H25 2.3850 no . . H16 H17 2.5225 no . . H16 H21 2.3277 no . . H17 H33 2.2345 no . . H18 H20 2.3241 no . . H19 H22 2.3187 no . . H19 H38 2.5508 no . . H20 H41 3.4585 no . . H22 H30 2.2596 no . . H22 H31 3.4920 no . . H22 H32 2.3556 no . . H22 H36 3.5426 no . . H22 H40 3.1473 no . . H23 H27 2.1698 no . . H23 H28 2.4086 no . . H23 H29 3.4664 no . . H23 H33 2.3030 no . . H30 H35 3.5952 no . . H30 H36 2.6133 no . . H30 H40 3.3252 no . . H34 H39 2.3311 no . . H35 H40 2.2562 no . . H36 H40 2.4059 no . . H37 H40 3.5083 no . . H38 H40 2.3286 no . . O1 H6 3.0314 no . 3_556 O1 H7 3.1460 no . 3_556 O1 H11 3.4340 no . 3_556 O1 H12 3.2860 no . 3_566 O2 H19 2.6603 no . 2_646 O2 H23 2.5523 no . 3_657 O2 H27 2.9446 no . 3_657 O2 H28 3.4209 no . 3_657 O2 H38 3.3480 no . 2_656 O3 H6 3.4035 no . 4_545 O3 H14 2.4914 no . 2_546 O3 H25 3.4635 no . 4_555 O4 H16 3.4464 no . 2_656 O4 H16 2.7002 no . 4_544 O4 H17 2.6718 no . 4_544 O4 H21 3.5767 no . 2_656 O4 H36 3.4043 no . 3_656 O4 H37 3.0407 no . 3_656 N1 H3 3.2813 no . 1_545 N2 H5 3.0491 no . 1_565 N2 H7 3.4926 no . 1_565 N3 H28 3.3032 no . 4_544 N3 H31 3.2933 no . 2_656 N3 H32 3.3590 no . 2_646 N4 H27 2.9268 no . 4_554 N4 H29 3.0852 no . 4_554 C1 H4 3.0463 no . 1_545 C2 H5 3.0865 no . 1_565 C2 H24 3.1473 no . 4_555 C2 H29 3.3571 no . 4_554 C2 H31 2.7176 no . 2_656 C3 H5 2.7156 no . 1_565 C3 H15 3.5678 no . 4_555 C4 H5 3.0337 no . 1_565 C4 H15 3.0616 no . 4_555 C4 H18 3.1811 no . 1_565 C4 H25 3.5430 no . 4_555 C5 H1 3.5928 no . 1_545 C5 H14 3.5611 no . 3_556 C5 H29 2.7770 no . 4_544 C5 H39 3.3121 no . 1_545 C6 H26 3.4401 no . 3_556 C7 H9 3.4674 no . 2_546 C7 H26 2.9079 no . 3_556 C7 H41 3.1573 no . 2_546 C8 H8 3.5897 no . 2_556 C8 H26 3.3808 no . 3_556 C8 H41 2.9940 no . 2_546 C9 H5 3.4747 no . 1_565 C9 H11 3.5036 no . 4_555 C9 H25 3.4414 no . 4_555 C10 H12 3.4311 no . 3_566 C10 H13 3.0426 no . 3_556 C11 H6 3.4587 no . 3_556 C11 H11 3.2599 no . 3_556 C11 H20 2.9631 no . 2_556 C12 H3 3.2011 no . 1_545 C12 H4 3.4249 no . 1_545 C13 H27 2.9671 no . 4_554 C13 H28 3.1725 no . 4_544 C14 H19 3.0464 no . 2_646 C14 H22 3.0264 no . 2_646 C14 H23 3.3084 no . 3_657 C14 H40 3.0536 no . 2_656 C15 H4 3.2901 no . 4_554 C15 H21 3.1116 no . 2_656 C16 H22 3.4729 no . 2_646 C16 H32 3.1653 no . 2_646 C16 H35 2.9853 no . 2_656 C17 H3 3.4447 no . 1_545 C17 H31 3.4686 no . 2_656 C17 H32 3.5572 no . 2_646 C18 H22 3.1500 no . 2_646 C18 H32 3.5362 no . 2_646 C18 H35 2.9408 no . 2_656 C18 H36 3.4980 no . 2_646 C18 H37 3.3484 no . 4_545 C19 H29 3.2886 no . 4_554 C20 H3 3.3311 no . 1_545 C20 H24 3.5784 no . 4_545 C20 H35 3.3515 no . 2_656 C20 H37 3.4565 no . 2_656 C21 H17 3.0648 no . 4_544 C21 H21 2.9158 no . 2_656 C21 H33 3.1993 no . 4_544 C21 H37 3.5223 no . 3_656 C22 H4 2.6139 no . 1_545 C23 H3 3.4938 no . 1_545 C23 H32 3.4264 no . 2_646 C23 H35 3.3634 no . 2_656 C24 H21 3.3371 no . 2_656 C24 H28 3.5502 no . 4_544 C25 H22 3.5194 no . 2_646 C25 H30 3.0650 no . 2_656 C25 H32 3.5230 no . 2_646 C25 H35 3.4998 no . 2_656 C25 H40 3.3084 no . 2_656 C26 H4 3.2502 no . 1_545 C26 H14 3.1477 no . 2_546 C27 H19 3.5002 no . 2_646 C27 H22 2.9300 no . 2_646 C27 H23 3.5033 no . 3_657 C27 H33 3.4296 no . 3_657 C27 H35 3.4264 no . 2_656 C27 H40 3.4133 no . 2_656 C28 H14 3.2480 no . 2_546 C28 H15 3.5513 no . 4_555 C28 H25 3.5330 no . 4_555 C29 H22 3.3307 no . 2_646 C29 H40 3.0004 no . 2_656 C30 H15 3.1775 no . 4_555 C31 H5 3.4895 no . 1_565 C33 H27 2.9323 no . 4_554 C33 H29 3.0756 no . 4_554 C34 H3 3.3467 no . 4_554 C34 H17 3.3864 no . 4_544 C34 H21 2.9225 no . 2_656 C34 H37 3.3298 no . 3_656 C35 H27 2.9650 no . 4_554 C36 H27 2.9239 no . 4_554 C36 H28 3.1152 no . 4_544 C36 H31 3.5286 no . 2_656 C37 H12 2.9784 no . 3_566 C37 H26 3.3674 no . 3_556 C38 H12 2.8681 no . 3_566 C38 H13 3.4696 no . 3_556 C39 H1 2.9299 no . 4_555 C39 H5 3.2417 no . 4_545 C39 H6 3.2210 no . 4_545 C39 H14 3.5320 no . 2_546 C39 H31 2.9610 no . 3_657 C40 H1 2.9971 no . 2_646 C40 H2 3.3207 no . 2_646 C40 H3 3.5883 no . 2_646 C40 H19 2.9437 no . 2_646 C40 H23 3.4005 no . 3_657 C40 H27 3.0635 no . 3_657 C40 H28 3.2206 no . 3_657 C40 H38 3.3004 no . 2_656 C41 H15 3.3052 no . 4_555 C42 H7 2.8576 no . 1_565 C42 H26 3.4326 no . 3_556 C43 H16 3.5678 no . 2_656 C43 H16 3.1030 no . 4_544 C43 H17 3.4868 no . 2_646 C43 H17 3.3774 no . 4_544 C43 H24 3.5628 no . 3_656 C44 H21 3.3256 no . 2_656 C44 H23 3.1494 no . 4_544 C44 H28 3.4736 no . 4_544 C44 H32 3.4041 no . 2_646 C45 H7 2.7620 no . 1_565 C45 H29 3.2786 no . 4_554 C46 H21 3.1283 no . 2_656 C46 H23 3.5124 no . 4_544 C46 H33 3.2364 no . 4_544 C47 H9 3.1604 no . 2_556 H1 C5 3.5928 no . 1_565 H1 C39 2.9299 no . 4_554 H1 C40 2.9971 no . 2_656 H1 H5 2.6672 no . 1_565 H1 H27 2.9901 no . 4_554 H1 H28 2.8801 no . 4_554 H1 H29 2.4454 no . 4_554 H1 H30 3.4290 no . 2_656 H1 H31 2.1512 no . 2_656 H1 H32 3.1067 no . 2_656 H2 C40 3.3207 no . 2_656 H2 H24 2.9742 no . 4_555 H2 H30 3.2944 no . 2_656 H2 H31 2.5865 no . 2_656 H3 N1 3.2813 no . 1_565 H3 C12 3.2011 no . 1_565 H3 C17 3.4447 no . 1_565 H3 C20 3.3311 no . 1_565 H3 C23 3.4938 no . 1_565 H3 C34 3.3467 no . 4_555 H3 C40 3.5883 no . 2_656 H3 H5 3.3788 no . 1_565 H3 H24 2.5670 no . 4_555 H3 H31 3.0310 no . 2_656 H3 H32 3.4868 no . 2_656 H4 C1 3.0463 no . 1_565 H4 C12 3.4249 no . 1_565 H4 C15 3.2901 no . 4_555 H4 C22 2.6139 no . 1_565 H4 C26 3.2502 no . 1_565 H4 H5 3.4199 no . 1_565 H4 H15 2.7970 no . 4_555 H4 H18 2.4808 no . 1_565 H4 H20 3.5301 no . 1_565 H4 H24 3.4734 no . 4_555 H4 H25 3.3517 no . 4_555 H5 N2 3.0491 no . 1_545 H5 C2 3.0865 no . 1_545 H5 C3 2.7156 no . 1_545 H5 C4 3.0337 no . 1_545 H5 C9 3.4747 no . 1_545 H5 C31 3.4895 no . 1_545 H5 C39 3.2417 no . 4_544 H5 H1 2.6672 no . 1_545 H5 H3 3.3788 no . 1_545 H5 H4 3.4199 no . 1_545 H5 H28 3.2686 no . 4_544 H5 H29 2.4254 no . 4_544 H5 H39 3.2944 no . 1_545 H6 O1 3.0314 no . 3_556 H6 O3 3.4035 no . 4_544 H6 C11 3.4587 no . 3_556 H6 C39 3.2210 no . 4_544 H6 H14 2.9152 no . 3_556 H6 H28 3.2024 no . 4_544 H6 H29 2.6738 no . 4_544 H7 O1 3.1460 no . 3_556 H7 N2 3.4926 no . 1_545 H7 C42 2.8576 no . 1_545 H7 C45 2.7620 no . 1_545 H7 H14 3.3030 no . 3_556 H7 H29 2.7674 no . 4_544 H7 H34 2.7056 no . 1_545 H7 H39 2.5056 no . 1_545 H8 C8 3.5897 no . 2_546 H8 H9 2.8202 no . 2_546 H8 H12 3.2252 no . 1_545 H8 H26 2.8167 no . 3_556 H8 H34 2.9980 no . 1_545 H8 H41 2.7350 no . 2_546 H9 C7 3.4674 no . 2_556 H9 C47 3.1604 no . 2_546 H9 H8 2.8202 no . 2_556 H9 H10 3.3334 no . 2_546 H9 H41 2.3857 no . 2_546 H10 H9 3.3334 no . 2_556 H10 H11 2.7812 no . 4_555 H10 H13 3.4437 no . 2_556 H10 H25 3.1741 no . 4_555 H11 O1 3.4340 no . 3_556 H11 C9 3.5036 no . 4_554 H11 C11 3.2599 no . 3_556 H11 H10 2.7812 no . 4_554 H11 H13 2.5958 no . 3_556 H11 H14 3.3917 no . 3_556 H12 O1 3.2860 no . 3_566 H12 C10 3.4311 no . 3_566 H12 C37 2.9784 no . 3_566 H12 C38 2.8681 no . 3_566 H12 H8 3.2252 no . 1_565 H12 H20 3.0162 no . 2_556 H12 H26 2.9723 no . 3_566 H13 C10 3.0426 no . 3_556 H13 C38 3.4696 no . 3_556 H13 H10 3.4437 no . 2_546 H13 H11 2.5958 no . 3_556 H13 H20 2.8831 no . 2_556 H13 H26 3.3851 no . 3_556 H14 O3 2.4914 no . 2_556 H14 C5 3.5611 no . 3_556 H14 C26 3.1477 no . 2_556 H14 C28 3.2480 no . 2_556 H14 C39 3.5320 no . 2_556 H14 H6 2.9152 no . 3_556 H14 H7 3.3030 no . 3_556 H14 H11 3.3917 no . 3_556 H14 H20 2.5064 no . 2_556 H14 H29 3.4861 no . 2_556 H15 C3 3.5678 no . 4_554 H15 C4 3.0616 no . 4_554 H15 C28 3.5513 no . 4_554 H15 C30 3.1775 no . 4_554 H15 C41 3.3052 no . 4_554 H15 H4 2.7970 no . 4_554 H15 H23 3.3677 no . 4_554 H15 H33 3.5603 no . 4_554 H16 O4 3.4464 no . 2_646 H16 O4 2.7002 no . 4_545 H16 C43 3.5678 no . 2_646 H16 C43 3.1030 no . 4_545 H16 H35 3.1503 no . 2_656 H16 H35 3.4924 no . 4_545 H16 H36 2.9392 no . 2_646 H16 H37 2.6458 no . 4_545 H17 O4 2.6718 no . 4_545 H17 C21 3.0648 no . 4_545 H17 C34 3.3864 no . 4_545 H17 C43 3.4868 no . 2_656 H17 C43 3.3774 no . 4_545 H17 H24 3.3111 no . 4_545 H17 H35 3.0237 no . 2_656 H17 H35 3.2081 no . 4_545 H17 H37 3.0883 no . 2_656 H17 H37 3.5814 no . 4_545 H18 C4 3.1811 no . 1_545 H18 H4 2.4808 no . 1_545 H19 O2 2.6603 no . 2_656 H19 C14 3.0464 no . 2_656 H19 C27 3.5002 no . 2_656 H19 C40 2.9437 no . 2_656 H19 H21 3.5376 no . 2_656 H19 H30 2.6007 no . 2_656 H19 H31 3.0827 no . 2_656 H20 C11 2.9631 no . 2_546 H20 H4 3.5301 no . 1_545 H20 H12 3.0162 no . 2_546 H20 H13 2.8831 no . 2_546 H20 H14 2.5064 no . 2_546 H21 O4 3.5767 no . 2_646 H21 C15 3.1116 no . 2_646 H21 C21 2.9158 no . 2_646 H21 C24 3.3371 no . 2_646 H21 C34 2.9225 no . 2_646 H21 C44 3.3256 no . 2_646 H21 C46 3.1283 no . 2_646 H21 H19 3.5376 no . 2_646 H21 H22 3.2899 no . 2_646 H21 H23 3.1378 no . 3_657 H21 H24 3.3635 no . 2_646 H21 H33 3.0064 no . 3_657 H21 H37 3.2926 no . 4_545 H22 C14 3.0264 no . 2_656 H22 C16 3.4729 no . 2_656 H22 C18 3.1500 no . 2_656 H22 C25 3.5194 no . 2_656 H22 C27 2.9300 no . 2_656 H22 C29 3.3307 no . 2_656 H22 H21 3.2899 no . 2_656 H22 H38 3.5655 no . 2_656 H22 H40 3.3133 no . 2_656 H23 O2 2.5523 no . 3_657 H23 C14 3.3084 no . 3_657 H23 C27 3.5033 no . 3_657 H23 C40 3.4005 no . 3_657 H23 C44 3.1494 no . 4_545 H23 C46 3.5124 no . 4_545 H23 H15 3.3677 no . 4_555 H23 H21 3.1378 no . 3_657 H23 H31 3.4391 no . 3_657 H23 H32 3.4866 no . 3_657 H23 H38 3.1228 no . 4_545 H24 C2 3.1473 no . 4_554 H24 C20 3.5784 no . 4_544 H24 C43 3.5628 no . 3_656 H24 H2 2.9742 no . 4_554 H24 H3 2.5670 no . 4_554 H24 H4 3.4734 no . 4_554 H24 H17 3.3111 no . 4_544 H24 H21 3.3635 no . 2_656 H24 H36 3.4171 no . 3_656 H24 H37 2.8513 no . 3_656 H25 O3 3.4635 no . 4_554 H25 C4 3.5430 no . 4_554 H25 C9 3.4414 no . 4_554 H25 C28 3.5330 no . 4_554 H25 H4 3.3517 no . 4_554 H25 H10 3.1741 no . 4_554 H25 H27 3.4786 no . 4_554 H26 C6 3.4401 no . 3_556 H26 C7 2.9079 no . 3_556 H26 C8 3.3808 no . 3_556 H26 C37 3.3674 no . 3_556 H26 C42 3.4326 no . 3_556 H26 H8 2.8167 no . 3_556 H26 H12 2.9723 no . 3_566 H26 H13 3.3851 no . 3_556 H27 O2 2.9446 no . 3_657 H27 N4 2.9268 no . 4_555 H27 C13 2.9671 no . 4_555 H27 C33 2.9323 no . 4_555 H27 C35 2.9650 no . 4_555 H27 C36 2.9239 no . 4_555 H27 C40 3.0635 no . 3_657 H27 H1 2.9901 no . 4_555 H27 H25 3.4786 no . 4_555 H27 H31 2.4732 no . 3_657 H27 H32 3.3799 no . 3_657 H28 O2 3.4209 no . 3_657 H28 N3 3.3032 no . 4_545 H28 C13 3.1725 no . 4_545 H28 C24 3.5502 no . 4_545 H28 C36 3.1152 no . 4_545 H28 C40 3.2206 no . 3_657 H28 C44 3.4736 no . 4_545 H28 H1 2.8801 no . 4_555 H28 H5 3.2686 no . 4_545 H28 H6 3.2024 no . 4_545 H28 H31 2.7969 no . 3_657 H28 H32 3.0499 no . 3_657 H28 H38 3.0428 no . 4_545 H29 N4 3.0852 no . 4_555 H29 C2 3.3571 no . 4_555 H29 C5 2.7770 no . 4_545 H29 C19 3.2886 no . 4_555 H29 C33 3.0756 no . 4_555 H29 C45 3.2786 no . 4_555 H29 H1 2.4454 no . 4_555 H29 H5 2.4254 no . 4_545 H29 H6 2.6738 no . 4_545 H29 H7 2.7674 no . 4_545 H29 H14 3.4861 no . 2_546 H29 H31 3.1518 no . 3_657 H29 H39 3.0036 no . 4_555 H30 C25 3.0650 no . 2_646 H30 H1 3.4290 no . 2_646 H30 H2 3.2944 no . 2_646 H30 H19 2.6007 no . 2_646 H31 N3 3.2933 no . 2_646 H31 C2 2.7176 no . 2_646 H31 C17 3.4686 no . 2_646 H31 C36 3.5286 no . 2_646 H31 C39 2.9610 no . 3_657 H31 H1 2.1512 no . 2_646 H31 H2 2.5865 no . 2_646 H31 H3 3.0310 no . 2_646 H31 H19 3.0827 no . 2_646 H31 H23 3.4391 no . 3_657 H31 H27 2.4732 no . 3_657 H31 H28 2.7969 no . 3_657 H31 H29 3.1518 no . 3_657 H32 N3 3.3590 no . 2_656 H32 C16 3.1653 no . 2_656 H32 C17 3.5572 no . 2_656 H32 C18 3.5362 no . 2_656 H32 C23 3.4264 no . 2_656 H32 C25 3.5230 no . 2_656 H32 C44 3.4041 no . 2_656 H32 H1 3.1067 no . 2_646 H32 H3 3.4868 no . 2_646 H32 H23 3.4866 no . 3_657 H32 H27 3.3799 no . 3_657 H32 H28 3.0499 no . 3_657 H32 H38 2.5289 no . 2_656 H33 C21 3.1993 no . 4_545 H33 C27 3.4296 no . 3_657 H33 C46 3.2364 no . 4_545 H33 H15 3.5603 no . 4_555 H33 H21 3.0064 no . 3_657 H33 H35 3.5807 no . 4_545 H33 H37 3.4184 no . 2_656 H33 H40 3.4703 no . 4_545 H34 H7 2.7056 no . 1_565 H34 H8 2.9980 no . 1_565 H35 C16 2.9853 no . 2_646 H35 C18 2.9408 no . 2_646 H35 C20 3.3515 no . 2_646 H35 C23 3.3634 no . 2_646 H35 C25 3.4998 no . 2_646 H35 C27 3.4264 no . 2_646 H35 H16 3.1503 no . 2_646 H35 H16 3.4924 no . 4_544 H35 H17 3.0237 no . 2_646 H35 H17 3.2081 no . 4_544 H35 H33 3.5807 no . 4_544 H36 O4 3.4043 no . 3_656 H36 C18 3.4980 no . 2_656 H36 H16 2.9392 no . 2_656 H36 H24 3.4171 no . 3_656 H37 O4 3.0407 no . 3_656 H37 C18 3.3484 no . 4_544 H37 C20 3.4565 no . 2_646 H37 C21 3.5223 no . 3_656 H37 C34 3.3298 no . 3_656 H37 H16 2.6458 no . 4_544 H37 H17 3.0883 no . 2_646 H37 H17 3.5814 no . 4_544 H37 H21 3.2926 no . 4_544 H37 H24 2.8513 no . 3_656 H37 H33 3.4184 no . 2_646 H38 O2 3.3480 no . 2_646 H38 C40 3.3004 no . 2_646 H38 H22 3.5655 no . 2_646 H38 H23 3.1228 no . 4_544 H38 H28 3.0428 no . 4_544 H38 H32 2.5290 no . 2_646 H39 C5 3.3121 no . 1_565 H39 H5 3.2944 no . 1_565 H39 H7 2.5056 no . 1_565 H39 H29 3.0036 no . 4_554 H40 C14 3.0536 no . 2_646 H40 C25 3.3084 no . 2_646 H40 C27 3.4133 no . 2_646 H40 C29 3.0004 no . 2_646 H40 H22 3.3133 no . 2_646 H40 H33 3.4703 no . 4_544 H41 C7 3.1573 no . 2_556 H41 C8 2.9940 no . 2_556 H41 H8 2.7350 no . 2_556 H41 H9 2.3857 no . 2_556 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================