#Supplementary Material for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 data_global #============================================================================= # SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Prof. Israel Goldberg School of Chemistry Tel-Aviv University Ramat-Aviv 69978 Tel-Aviv Israel ; _publ_contact_author_phone '972 3 6409965' _publ_contact_author_fax '972 3 6409293' _publ_contact_author_email goldberg@post.tau.ac.il _publ_requested_journal 'Dalton Trans.' _journal_coden_Cambridge 186 ; #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Supramolecular assembly of metalloporphyrins in crystals by axial coordination through amine ligands. ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Yael Diskin-Posner' ; School of Chemistry Sackler Faculty of Exact Sciences Tel-Aviv University Ramat-Aviv 69978 Tel-Aviv Israel ; 'Goutam Kumar Patra' ; School of Chemistry Sackler Faculty of Exact Sciences Tel-Aviv University Ramat-Aviv 69978 Tel-Aviv Israel ; 'Israel Goldberg' ; School of Chemistry Sackler Faculty of Exact Sciences Tel-Aviv University Ramat-Aviv 69978 Tel-Aviv Israel ; #======================================================================== data_Compound-8 _database_code_CSD 165275 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H42 N7 O4 Zn' _chemical_formula_weight 1026.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1700(2) _cell_length_b 11.6570(3) _cell_length_c 20.3640(5) _cell_angle_alpha 82.4300(12) _cell_angle_beta 76.1770(13) _cell_angle_gamma 71.8570(14) _cell_volume 2442.04(10) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 10675 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.91 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'dark-violet' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1062 _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8957 _exptl_absorpt_correction_T_max 0.9203 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1.0 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10675 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1143 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 27.91 _reflns_number_total 10675 _reflns_number_gt 6622 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment const _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10675 _refine_ls_number_parameters 676 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1139 _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.1352 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 N1 N 0.2034(2) 0.3181(2) 0.27435(12) 0.0176(6) Uani 1 1 d . . . N2 N -0.0044(2) 0.3313(2) 0.20897(12) 0.0178(6) Uani 1 1 d . . . N3 N 0.1133(2) 0.0818(2) 0.17352(12) 0.0168(6) Uani 1 1 d . . . N4 N 0.3284(2) 0.0719(2) 0.23203(12) 0.0183(6) Uani 1 1 d . . . C5 C 0.4172(3) 0.0830(3) 0.26529(15) 0.0201(7) Uani 1 1 d . . . C6 C 0.4076(3) 0.1827(3) 0.29990(15) 0.0187(7) Uani 1 1 d . . . C7 C 0.3073(3) 0.2919(3) 0.30398(15) 0.0180(7) Uani 1 1 d . . . C8 C 0.2967(3) 0.3924(3) 0.34131(16) 0.0225(7) Uani 1 1 d . . . H8 H 0.3551 0.3965 0.3674 0.027 Uiso 1 1 calc R . . C9 C 0.1880(3) 0.4801(3) 0.33242(16) 0.0233(7) Uani 1 1 d . . . H9 H 0.1565 0.5577 0.3503 0.028 Uiso 1 1 calc R . . C10 C 0.1295(3) 0.4327(3) 0.29053(15) 0.0180(7) Uani 1 1 d . . . C11 C 0.0137(3) 0.4946(3) 0.26931(15) 0.0185(7) Uani 1 1 d . . . C12 C -0.0470(3) 0.4461(3) 0.23119(15) 0.0187(7) Uani 1 1 d . . . C13 C -0.1676(3) 0.5097(3) 0.21183(16) 0.0231(7) Uani 1 1 d . . . H13 H -0.2175 0.5903 0.2213 0.028 Uiso 1 1 calc R . . C14 C -0.1967(3) 0.4343(3) 0.17796(16) 0.0209(7) Uani 1 1 d . . . H14 H -0.2709 0.4515 0.1591 0.025 Uiso 1 1 calc R . . C15 C -0.0939(3) 0.3216(3) 0.17553(14) 0.0170(6) Uani 1 1 d . . . C16 C -0.0875(3) 0.2195(3) 0.14384(14) 0.0175(7) Uani 1 1 d . . . C17 C 0.0116(3) 0.1101(3) 0.14142(15) 0.0179(7) Uani 1 1 d . . . C18 C 0.0243(3) 0.0105(3) 0.10263(15) 0.0207(7) Uani 1 1 d . . . H18 H -0.0327 0.0071 0.0755 0.025 Uiso 1 1 calc R . . C19 C 0.1328(3) -0.0773(3) 0.11213(15) 0.0206(7) Uani 1 1 d . . . H19 H 0.1657 -0.1542 0.0933 0.025 Uiso 1 1 calc R . . C20 C 0.1884(3) -0.0317(3) 0.15637(15) 0.0174(6) Uani 1 1 d . . . C21 C 0.3080(3) -0.0937(3) 0.17489(15) 0.0191(7) Uani 1 1 d . . . C22 C 0.3735(3) -0.0419(3) 0.20885(15) 0.0194(7) Uani 1 1 d . . . C23 C 0.4953(3) -0.1042(3) 0.22649(16) 0.0223(7) Uani 1 1 d . . . H23 H 0.5468 -0.1840 0.2160 0.027 Uiso 1 1 calc R . . C24 C 0.5228(3) -0.0272(3) 0.26103(16) 0.0230(7) Uani 1 1 d . . . H24 H 0.5977 -0.0428 0.2791 0.028 Uiso 1 1 calc R . . C25 C 0.5128(3) 0.1719(3) 0.33634(16) 0.0230(7) Uani 1 1 d . . . C26 C 0.5175(3) 0.1021(3) 0.39731(16) 0.0286(8) Uani 1 1 d . . . H26 H 0.4543 0.0611 0.4154 0.034 Uiso 1 1 calc R . . C27 C 0.6142(3) 0.0923(3) 0.43165(18) 0.0347(9) Uani 1 1 d . . . H27 H 0.6158 0.0459 0.4736 0.042 Uiso 1 1 calc R . . C28 C 0.7079(3) 0.1497(3) 0.40497(18) 0.0313(9) Uani 1 1 d . . . H28 H 0.7741 0.1426 0.4285 0.038 Uiso 1 1 calc R . . C29 C 0.7052(3) 0.2176(3) 0.34395(18) 0.0297(8) Uani 1 1 d . . . H29 H 0.7707 0.2557 0.3252 0.036 Uiso 1 1 calc R . . C30 C 0.6073(3) 0.2305(3) 0.30979(17) 0.0236(7) Uani 1 1 d . . . H30 H 0.6047 0.2790 0.2685 0.028 Uiso 1 1 calc R . . C31 C -0.0492(3) 0.6235(3) 0.28729(16) 0.0203(7) Uani 1 1 d . . . C32 C -0.0398(3) 0.7174(3) 0.23850(17) 0.0236(7) Uani 1 1 d . . . H32 H 0.0081 0.6995 0.1939 0.028 Uiso 1 1 calc R . . C33 C -0.0998(3) 0.8372(3) 0.25410(19) 0.0312(8) Uani 1 1 d . . . H33 H -0.0922 0.9007 0.2204 0.037 Uiso 1 1 calc R . . C34 C -0.1703(3) 0.8637(3) 0.31860(19) 0.0317(9) Uani 1 1 d . . . H34 H -0.2120 0.9455 0.3292 0.038 Uiso 1 1 calc R . . C35 C -0.1803(3) 0.7711(3) 0.36805(18) 0.0321(8) Uani 1 1 d . . . H35 H -0.2294 0.7894 0.4124 0.038 Uiso 1 1 calc R . . C36 C -0.1186(3) 0.6519(3) 0.35249(17) 0.0266(8) Uani 1 1 d . . . H36 H -0.1237 0.5888 0.3867 0.032 Uiso 1 1 calc R . . C37 C -0.1948(3) 0.2279(3) 0.10905(15) 0.0182(7) Uani 1 1 d . . . C38 C -0.2857(3) 0.1676(3) 0.13739(16) 0.0223(7) Uani 1 1 d . . . H38 H -0.2789 0.1199 0.1786 0.027 Uiso 1 1 calc R . . C39 C -0.3869(3) 0.1759(3) 0.10645(17) 0.0268(8) Uani 1 1 d . . . H39 H -0.4491 0.1346 0.1265 0.032 Uiso 1 1 calc R . . C40 C -0.3956(3) 0.2453(3) 0.04593(16) 0.0235(7) Uani 1 1 d . . . H40 H -0.4640 0.2512 0.0243 0.028 Uiso 1 1 calc R . . C41 C -0.3062(3) 0.3052(3) 0.01722(16) 0.0247(7) Uani 1 1 d . . . H41 H -0.3128 0.3521 -0.0243 0.030 Uiso 1 1 calc R . . C42 C -0.2049(3) 0.2977(3) 0.04856(15) 0.0214(7) Uani 1 1 d . . . H42 H -0.1436 0.3401 0.0287 0.026 Uiso 1 1 calc R . . C43 C 0.3654(3) -0.2226(3) 0.15845(15) 0.0174(7) Uani 1 1 d . . . C44 C 0.2983(3) -0.3064(3) 0.18741(15) 0.0213(7) Uani 1 1 d . . . H44 H 0.2172 -0.2800 0.2175 0.026 Uiso 1 1 calc R . . C45 C 0.3476(3) -0.4273(3) 0.17305(16) 0.0232(7) Uani 1 1 d . . . H45 H 0.2998 -0.4825 0.1927 0.028 Uiso 1 1 calc R . . C46 C 0.4666(3) -0.4675(3) 0.13009(15) 0.0221(7) Uani 1 1 d . . . H46 H 0.5011 -0.5505 0.1207 0.026 Uiso 1 1 calc R . . C47 C 0.5353(3) -0.3864(3) 0.10082(15) 0.0235(7) Uani 1 1 d . . . H47 H 0.6166 -0.4137 0.0710 0.028 Uiso 1 1 calc R . . C48 C 0.4851(3) -0.2649(3) 0.11506(15) 0.0206(7) Uani 1 1 d . . . H48 H 0.5331 -0.2101 0.0950 0.025 Uiso 1 1 calc R . . Zn49 Zn 0.14753(3) 0.19353(3) 0.233977(18) 0.01714(11) Uani 1 1 d . . . C50 C 0.0336(3) 0.1948(3) 0.38837(15) 0.0194(7) Uani 1 1 d . . . H50 H 0.0299 0.2779 0.3800 0.023 Uiso 1 1 calc R . . N51 N 0.0650(2) 0.1265(2) 0.33516(12) 0.0184(6) Uani 1 1 d . . . C52 C 0.0693(3) 0.0096(3) 0.34633(15) 0.0191(7) Uani 1 1 d . . . H52 H 0.0896 -0.0373 0.3082 0.023 Uiso 1 1 calc R . . C53 C 0.0457(3) -0.0470(3) 0.41061(15) 0.0183(7) Uani 1 1 d . . . C54 C 0.0134(3) 0.0261(3) 0.46667(14) 0.0162(6) Uani 1 1 d . . . C55 C 0.0063(3) 0.1493(3) 0.45554(15) 0.0196(7) Uani 1 1 d . . . C56 C -0.0274(3) 0.2218(3) 0.51281(15) 0.0210(7) Uani 1 1 d . . . H56 H -0.0331 0.3054 0.5056 0.025 Uiso 1 1 calc R . . C57 C -0.0512(3) 0.1724(3) 0.57689(15) 0.0208(7) Uani 1 1 d . . . H57 H -0.0719 0.2215 0.6141 0.025 Uiso 1 1 calc R . . O58 O 0.7662(2) 0.4105(2) 0.42886(13) 0.0388(6) Uani 1 1 d . . . O59 O 0.6949(3) 0.5332(3) 0.50903(13) 0.0514(8) Uani 1 1 d . . . N60 N 0.6892(3) 0.4997(3) 0.45581(15) 0.0323(7) Uani 1 1 d . . . C61 C 0.5848(3) 0.5717(3) 0.42165(17) 0.0277(8) Uani 1 1 d . . . C62 C 0.5836(3) 0.5403(3) 0.35913(17) 0.0300(8) Uani 1 1 d . . . H62 H 0.6479 0.4727 0.3387 0.036 Uiso 1 1 calc R . . C63 C 0.4868(4) 0.6093(4) 0.32648(19) 0.0357(9) Uani 1 1 d . . . H63 H 0.4840 0.5892 0.2832 0.043 Uiso 1 1 calc R . . C64 C 0.3949(4) 0.7066(4) 0.3570(2) 0.0403(10) Uani 1 1 d . . . H64 H 0.3288 0.7539 0.3344 0.048 Uiso 1 1 calc R . . C65 C 0.3970(4) 0.7370(4) 0.4200(2) 0.0463(11) Uani 1 1 d . . . H65 H 0.3319 0.8039 0.4407 0.056 Uiso 1 1 calc R . . C66 C 0.4941(4) 0.6698(4) 0.45293(19) 0.0388(9) Uani 1 1 d . . . H66 H 0.4981 0.6907 0.4957 0.047 Uiso 1 1 calc R . . O67 O 0.2747(2) 0.3514(3) 0.11759(12) 0.0397(7) Uani 1 1 d . . . O68 O 0.1301(3) 0.4869(2) 0.07205(13) 0.0455(7) Uani 1 1 d . . . N69 N 0.2039(3) 0.3847(3) 0.07640(14) 0.0317(7) Uani 1 1 d . . . C70 C 0.2105(3) 0.2949(3) 0.02942(16) 0.0257(8) Uani 1 1 d . . . C71 C 0.2826(3) 0.1772(3) 0.03938(18) 0.0311(8) Uani 1 1 d . . . H71 H 0.3261 0.1533 0.0759 0.037 Uiso 1 1 calc R . . C72 C 0.2900(4) 0.0941(4) -0.00550(19) 0.0383(9) Uani 1 1 d . . . H72 H 0.3387 0.0120 0.0001 0.046 Uiso 1 1 calc R . . C73 C 0.2255(4) 0.1317(4) -0.0587(2) 0.0447(11) Uani 1 1 d . . . H73 H 0.2309 0.0749 -0.0895 0.054 Uiso 1 1 calc R . . C74 C 0.1538(4) 0.2509(4) -0.06722(19) 0.0445(11) Uani 1 1 d . . . H74 H 0.1101 0.2754 -0.1037 0.053 Uiso 1 1 calc R . . C75 C 0.1455(3) 0.3349(4) -0.02279(17) 0.0349(9) Uani 1 1 d . . . H75 H 0.0967 0.4171 -0.0281 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0156(12) 0.0199(15) 0.0187(13) -0.0017(11) -0.0063(11) -0.0048(11) N2 0.0210(13) 0.0171(15) 0.0191(13) -0.0004(11) -0.0095(12) -0.0074(11) N3 0.0133(12) 0.0193(15) 0.0192(13) -0.0030(11) -0.0086(11) -0.0023(11) N4 0.0158(13) 0.0201(15) 0.0211(13) -0.0014(11) -0.0092(11) -0.0041(11) C5 0.0174(15) 0.0232(18) 0.0206(16) 0.0004(13) -0.0084(14) -0.0046(13) C6 0.0180(15) 0.0241(18) 0.0169(15) -0.0006(13) -0.0076(13) -0.0076(13) C7 0.0159(15) 0.0226(18) 0.0182(15) -0.0018(13) -0.0059(13) -0.0075(13) C8 0.0246(17) 0.0232(19) 0.0225(16) -0.0001(14) -0.0105(15) -0.0073(14) C9 0.0235(17) 0.0200(18) 0.0277(17) -0.0025(14) -0.0094(15) -0.0047(14) C10 0.0175(15) 0.0180(17) 0.0181(15) -0.0018(13) -0.0027(13) -0.0053(13) C11 0.0160(15) 0.0211(18) 0.0189(15) -0.0029(13) -0.0023(13) -0.0064(13) C12 0.0186(15) 0.0162(17) 0.0191(15) -0.0013(13) -0.0043(13) -0.0017(13) C13 0.0212(16) 0.0193(18) 0.0273(17) -0.0023(14) -0.0075(15) -0.0016(14) C14 0.0191(15) 0.0194(18) 0.0263(17) -0.0013(14) -0.0125(14) -0.0029(13) C15 0.0161(15) 0.0197(17) 0.0161(15) 0.0020(13) -0.0059(13) -0.0059(13) C16 0.0171(15) 0.0220(18) 0.0154(15) 0.0014(13) -0.0077(13) -0.0066(13) C17 0.0175(15) 0.0184(17) 0.0189(15) -0.0028(13) -0.0070(13) -0.0034(13) C18 0.0223(16) 0.0218(18) 0.0209(16) -0.0031(13) -0.0124(14) -0.0036(14) C19 0.0235(16) 0.0203(18) 0.0216(16) -0.0057(13) -0.0092(14) -0.0061(14) C20 0.0166(15) 0.0147(17) 0.0228(16) -0.0005(13) -0.0064(13) -0.0059(13) C21 0.0190(15) 0.0209(18) 0.0180(15) -0.0005(13) -0.0059(14) -0.0053(13) C22 0.0172(15) 0.0200(18) 0.0205(16) -0.0022(13) -0.0059(13) -0.0030(13) C23 0.0186(16) 0.0220(18) 0.0275(17) -0.0015(14) -0.0104(14) -0.0032(14) C24 0.0212(16) 0.0198(18) 0.0291(18) -0.0012(14) -0.0137(15) -0.0015(14) C25 0.0206(16) 0.0191(18) 0.0309(18) -0.0082(14) -0.0106(15) -0.0013(14) C26 0.0272(18) 0.038(2) 0.0245(18) 0.0034(16) -0.0122(16) -0.0119(16) C27 0.034(2) 0.042(2) 0.0283(19) 0.0003(17) -0.0180(17) -0.0053(18) C28 0.0199(17) 0.034(2) 0.041(2) -0.0173(17) -0.0176(17) 0.0050(15) C29 0.0210(17) 0.027(2) 0.043(2) -0.0166(17) -0.0096(17) -0.0023(15) C30 0.0218(16) 0.0212(18) 0.0308(18) -0.0056(14) -0.0119(15) -0.0043(14) C31 0.0138(14) 0.0242(19) 0.0257(17) -0.0081(14) -0.0089(14) -0.0034(13) C32 0.0192(16) 0.0223(19) 0.0287(18) -0.0005(14) -0.0088(15) -0.0030(14) C33 0.0303(19) 0.024(2) 0.043(2) 0.0050(16) -0.0175(18) -0.0085(16) C34 0.0238(18) 0.020(2) 0.055(2) -0.0098(17) -0.0190(18) -0.0011(15) C35 0.0293(19) 0.035(2) 0.035(2) -0.0151(17) -0.0054(17) -0.0105(17) C36 0.0269(18) 0.027(2) 0.0263(18) -0.0018(15) -0.0045(15) -0.0095(15) C37 0.0151(14) 0.0193(17) 0.0215(16) -0.0027(13) -0.0084(13) -0.0027(13) C38 0.0245(17) 0.0248(19) 0.0191(16) -0.0003(14) -0.0098(14) -0.0057(14) C39 0.0209(16) 0.030(2) 0.0310(18) -0.0043(15) -0.0075(15) -0.0069(15) C40 0.0187(16) 0.028(2) 0.0259(17) -0.0061(14) -0.0128(15) -0.0016(14) C41 0.0251(17) 0.028(2) 0.0187(16) -0.0023(14) -0.0089(15) -0.0014(15) C42 0.0214(16) 0.0234(19) 0.0203(16) -0.0003(13) -0.0081(14) -0.0052(14) C43 0.0169(15) 0.0190(17) 0.0186(15) -0.0027(13) -0.0110(13) -0.0027(13) C44 0.0175(15) 0.0251(19) 0.0226(16) -0.0031(14) -0.0060(14) -0.0058(14) C45 0.0251(17) 0.0241(19) 0.0234(17) 0.0013(14) -0.0089(15) -0.0096(15) C46 0.0255(17) 0.0164(18) 0.0239(17) -0.0012(14) -0.0087(15) -0.0027(14) C47 0.0188(16) 0.027(2) 0.0206(16) -0.0028(14) -0.0076(14) 0.0019(14) C48 0.0173(15) 0.0210(18) 0.0233(16) 0.0001(14) -0.0059(14) -0.0047(13) Zn49 0.01668(18) 0.0180(2) 0.01839(19) -0.00098(14) -0.00800(15) -0.00415(14) C50 0.0189(15) 0.0182(17) 0.0222(16) 0.0002(13) -0.0064(14) -0.0057(13) N51 0.0165(13) 0.0176(15) 0.0214(13) 0.0009(11) -0.0053(11) -0.0051(11) C52 0.0172(15) 0.0217(18) 0.0183(15) -0.0046(13) -0.0048(13) -0.0034(13) C53 0.0157(15) 0.0197(17) 0.0205(16) -0.0004(13) -0.0068(13) -0.0048(13) C54 0.0133(14) 0.0162(16) 0.0202(15) -0.0013(12) -0.0080(13) -0.0024(12) C55 0.0182(15) 0.0203(18) 0.0212(16) 0.0005(13) -0.0084(14) -0.0043(13) C56 0.0261(17) 0.0149(17) 0.0241(17) -0.0001(13) -0.0084(15) -0.0068(14) C57 0.0228(16) 0.0184(18) 0.0208(16) -0.0027(13) -0.0053(14) -0.0044(13) O58 0.0400(15) 0.0298(16) 0.0432(15) -0.0078(13) -0.0111(13) -0.0012(13) O59 0.0520(18) 0.067(2) 0.0371(16) -0.0169(15) -0.0203(15) -0.0068(16) N60 0.0334(17) 0.0326(19) 0.0330(17) -0.0041(14) -0.0091(15) -0.0102(15) C61 0.0225(17) 0.032(2) 0.0315(19) 0.0009(16) -0.0084(16) -0.0106(15) C62 0.033(2) 0.025(2) 0.0301(19) -0.0018(15) -0.0043(16) -0.0084(16) C63 0.038(2) 0.040(2) 0.031(2) 0.0023(17) -0.0104(18) -0.0130(18) C64 0.028(2) 0.047(3) 0.041(2) 0.0053(19) -0.0084(18) -0.0064(19) C65 0.033(2) 0.051(3) 0.047(2) -0.011(2) -0.004(2) -0.001(2) C66 0.038(2) 0.046(3) 0.031(2) -0.0124(18) -0.0063(18) -0.0075(19) O67 0.0380(15) 0.0565(19) 0.0310(14) -0.0057(13) -0.0132(13) -0.0171(13) O68 0.0661(19) 0.0278(16) 0.0404(16) 0.0013(13) -0.0115(15) -0.0120(15) N69 0.0372(17) 0.035(2) 0.0256(16) 0.0037(14) -0.0030(14) -0.0185(15) C70 0.0242(17) 0.034(2) 0.0233(17) -0.0012(15) -0.0015(15) -0.0173(16) C71 0.0272(18) 0.036(2) 0.0316(19) 0.0046(17) -0.0028(16) -0.0162(17) C72 0.039(2) 0.035(2) 0.041(2) -0.0068(18) 0.0050(19) -0.0184(19) C73 0.049(3) 0.058(3) 0.041(2) -0.011(2) 0.000(2) -0.039(2) C74 0.044(2) 0.067(3) 0.036(2) -0.007(2) -0.017(2) -0.027(2) C75 0.032(2) 0.042(2) 0.032(2) 0.0052(17) -0.0094(17) -0.0143(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C7 1.367(4) . ? N1 C10 1.369(4) . ? N1 Zn49 2.073(2) . ? N2 C12 1.373(4) . ? N2 C15 1.375(3) . ? N2 Zn49 2.054(2) . ? N3 C20 1.366(4) . ? N3 C17 1.374(3) . ? N3 Zn49 2.078(2) . ? N4 C22 1.369(4) . ? N4 C5 1.372(4) . ? N4 Zn49 2.070(2) . ? C5 C6 1.400(4) . ? C5 C24 1.445(4) . ? C6 C7 1.407(4) . ? C6 C25 1.499(4) . ? C7 C8 1.438(4) . ? C8 C9 1.355(4) . ? C8 H8 0.9500 . ? C9 C10 1.440(4) . ? C9 H9 0.9500 . ? C10 C11 1.408(4) . ? C11 C12 1.410(4) . ? C11 C31 1.501(4) . ? C12 C13 1.441(4) . ? C13 C14 1.341(4) . ? C13 H13 0.9500 . ? C14 C15 1.448(4) . ? C14 H14 0.9500 . ? C15 C16 1.402(4) . ? C16 C17 1.402(4) . ? C16 C37 1.504(4) . ? C17 C18 1.441(4) . ? C18 C19 1.357(4) . ? C18 H18 0.9500 . ? C19 C20 1.442(4) . ? C19 H19 0.9500 . ? C20 C21 1.421(4) . ? C21 C22 1.416(4) . ? C21 C43 1.486(4) . ? C22 C23 1.435(4) . ? C23 C24 1.355(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.395(4) . ? C25 C30 1.396(5) . ? C26 C27 1.390(4) . ? C26 H26 0.9500 . ? C27 C28 1.382(5) . ? C27 H27 0.9500 . ? C28 C29 1.384(5) . ? C28 H28 0.9500 . ? C29 C30 1.392(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.390(4) . ? C31 C36 1.392(4) . ? C32 C33 1.390(5) . ? C32 H32 0.9500 . ? C33 C34 1.379(5) . ? C33 H33 0.9500 . ? C34 C35 1.388(5) . ? C34 H34 0.9500 . ? C35 C36 1.387(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.383(4) . ? C37 C42 1.392(4) . ? C38 C39 1.393(4) . ? C38 H38 0.9500 . ? C39 C40 1.388(4) . ? C39 H39 0.9500 . ? C40 C41 1.369(5) . ? C40 H40 0.9500 . ? C41 C42 1.401(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.398(4) . ? C43 C44 1.399(4) . ? C44 C45 1.387(4) . ? C44 H44 0.9500 . ? C45 C46 1.384(4) . ? C45 H45 0.9500 . ? C46 C47 1.387(5) . ? C46 H46 0.9500 . ? C47 C48 1.393(4) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N51 2.196(2) . ? C50 N51 1.343(4) . ? C50 C55 1.398(4) . ? C50 H50 0.9500 . ? N51 C52 1.340(4) . ? C52 C53 1.390(4) . ? C52 H52 0.9500 . ? C53 C54 1.423(4) . ? C53 C57 1.435(4) 2_556 ? C54 C55 1.405(4) . ? C54 C54 1.415(6) 2_556 ? C55 C56 1.438(4) . ? C56 C57 1.355(4) . ? C56 H56 0.9500 . ? C57 C53 1.435(4) 2_556 ? C57 H57 0.9500 . ? O58 N60 1.221(4) . ? O59 N60 1.221(3) . ? N60 C61 1.474(4) . ? C61 C62 1.374(5) . ? C61 C66 1.379(5) . ? C62 C63 1.385(5) . ? C62 H62 0.9500 . ? C63 C64 1.372(5) . ? C63 H63 0.9500 . ? C64 C65 1.384(5) . ? C64 H64 0.9500 . ? C65 C66 1.385(5) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? O67 N69 1.232(3) . ? O68 N69 1.226(4) . ? N69 C70 1.483(4) . ? C70 C71 1.375(5) . ? C70 C75 1.379(5) . ? C71 C72 1.388(5) . ? C71 H71 0.9500 . ? C72 C73 1.391(5) . ? C72 H72 0.9500 . ? C73 C74 1.383(6) . ? C73 H73 0.9500 . ? C74 C75 1.386(5) . ? C74 H74 0.9500 . ? C75 H75 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 N1 C10 106.8(2) . . ? C7 N1 Zn49 125.4(2) . . ? C10 N1 Zn49 126.19(19) . . ? C12 N2 C15 106.7(2) . . ? C12 N2 Zn49 126.12(18) . . ? C15 N2 Zn49 126.6(2) . . ? C20 N3 C17 106.8(2) . . ? C20 N3 Zn49 127.01(18) . . ? C17 N3 Zn49 126.1(2) . . ? C22 N4 C5 106.7(2) . . ? C22 N4 Zn49 127.42(18) . . ? C5 N4 Zn49 124.9(2) . . ? N4 C5 C6 126.5(3) . . ? N4 C5 C24 109.1(3) . . ? C6 C5 C24 124.4(3) . . ? C5 C6 C7 125.7(3) . . ? C5 C6 C25 117.3(3) . . ? C7 C6 C25 117.0(3) . . ? N1 C7 C6 125.3(3) . . ? N1 C7 C8 109.4(3) . . ? C6 C7 C8 125.2(3) . . ? C9 C8 C7 107.4(3) . . ? C9 C8 H8 126.3 . . ? C7 C8 H8 126.3 . . ? C8 C9 C10 106.6(3) . . ? C8 C9 H9 126.7 . . ? C10 C9 H9 126.7 . . ? N1 C10 C11 125.0(3) . . ? N1 C10 C9 109.7(2) . . ? C11 C10 C9 125.3(3) . . ? C10 C11 C12 125.3(3) . . ? C10 C11 C31 117.6(3) . . ? C12 C11 C31 117.0(2) . . ? N2 C12 C11 126.1(3) . . ? N2 C12 C13 109.4(3) . . ? C11 C12 C13 124.5(3) . . ? C14 C13 C12 107.6(3) . . ? C14 C13 H13 126.2 . . ? C12 C13 H13 126.2 . . ? C13 C14 C15 107.2(3) . . ? C13 C14 H14 126.4 . . ? C15 C14 H14 126.4 . . ? N2 C15 C16 125.9(3) . . ? N2 C15 C14 109.2(3) . . ? C16 C15 C14 125.0(3) . . ? C15 C16 C17 125.2(3) . . ? C15 C16 C37 117.6(3) . . ? C17 C16 C37 117.2(3) . . ? N3 C17 C16 126.0(3) . . ? N3 C17 C18 109.4(3) . . ? C16 C17 C18 124.6(3) . . ? C19 C18 C17 107.2(2) . . ? C19 C18 H18 126.4 . . ? C17 C18 H18 126.4 . . ? C18 C19 C20 106.8(3) . . ? C18 C19 H19 126.6 . . ? C20 C19 H19 126.6 . . ? N3 C20 C21 125.9(3) . . ? N3 C20 C19 109.8(2) . . ? C21 C20 C19 124.1(3) . . ? C22 C21 C20 124.5(3) . . ? C22 C21 C43 118.6(2) . . ? C20 C21 C43 116.9(2) . . ? N4 C22 C21 125.5(3) . . ? N4 C22 C23 110.1(2) . . ? C21 C22 C23 124.3(3) . . ? C24 C23 C22 106.8(3) . . ? C24 C23 H23 126.6 . . ? C22 C23 H23 126.6 . . ? C23 C24 C5 107.3(3) . . ? C23 C24 H24 126.4 . . ? C5 C24 H24 126.4 . . ? C26 C25 C30 119.3(3) . . ? C26 C25 C6 119.9(3) . . ? C30 C25 C6 120.8(3) . . ? C27 C26 C25 120.3(3) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C28 C27 C26 120.2(3) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C29 C28 C27 119.8(3) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 120.5(3) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 119.8(3) . . ? C29 C30 H30 120.1 . . ? C25 C30 H30 120.1 . . ? C32 C31 C36 118.6(3) . . ? C32 C31 C11 120.2(3) . . ? C36 C31 C11 121.1(3) . . ? C31 C32 C33 120.8(3) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 119.8(3) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 120.2(3) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C36 C35 C34 119.7(3) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C35 C36 C31 120.8(3) . . ? C35 C36 H36 119.6 . . ? C31 C36 H36 119.6 . . ? C38 C37 C42 119.3(3) . . ? C38 C37 C16 120.3(3) . . ? C42 C37 C16 120.5(3) . . ? C37 C38 C39 121.1(3) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C40 C39 C38 119.2(3) . . ? C40 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C41 C40 C39 120.4(3) . . ? C41 C40 H40 119.8 . . ? C39 C40 H40 119.8 . . ? C40 C41 C42 120.5(3) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C37 C42 C41 119.6(3) . . ? C37 C42 H42 120.2 . . ? C41 C42 H42 120.2 . . ? C48 C43 C44 117.8(3) . . ? C48 C43 C21 122.8(3) . . ? C44 C43 C21 119.5(3) . . ? C45 C44 C43 121.4(3) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C46 C45 C44 119.9(3) . . ? C46 C45 H45 120.1 . . ? C44 C45 H45 120.1 . . ? C45 C46 C47 119.9(3) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C46 C47 C48 120.1(3) . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 121.0(3) . . ? C47 C48 H48 119.5 . . ? C43 C48 H48 119.5 . . ? N2 Zn49 N4 163.11(10) . . ? N2 Zn49 N1 89.12(9) . . ? N4 Zn49 N1 89.49(10) . . ? N2 Zn49 N3 89.26(9) . . ? N4 Zn49 N3 88.44(9) . . ? N1 Zn49 N3 167.41(10) . . ? N2 Zn49 N51 103.10(9) . . ? N4 Zn49 N51 93.77(9) . . ? N1 Zn49 N51 91.87(9) . . ? N3 Zn49 N51 100.65(9) . . ? N51 C50 C55 123.0(3) . . ? N51 C50 H50 118.5 . . ? C55 C50 H50 118.5 . . ? C50 N51 C52 119.0(3) . . ? C50 N51 Zn49 120.2(2) . . ? C52 N51 Zn49 119.5(2) . . ? N51 C52 C53 123.6(3) . . ? N51 C52 H52 118.2 . . ? C53 C52 H52 118.2 . . ? C52 C53 C54 116.9(3) . . ? C52 C53 C57 124.0(3) . 2_556 ? C54 C53 C57 119.1(3) . 2_556 ? C55 C54 C54 120.5(3) . 2_556 ? C55 C54 C53 120.0(3) . . ? C54 C54 C53 119.5(3) 2_556 . ? C50 C55 C54 117.4(3) . . ? C50 C55 C56 123.4(3) . . ? C54 C55 C56 119.2(3) . . ? C57 C56 C55 120.8(3) . . ? C57 C56 H56 119.6 . . ? C55 C56 H56 119.6 . . ? C56 C57 C53 121.0(3) . 2_556 ? C56 C57 H57 119.5 . . ? C53 C57 H57 119.5 2_556 . ? O59 N60 O58 123.6(3) . . ? O59 N60 C61 118.3(3) . . ? O58 N60 C61 118.1(3) . . ? C62 C61 C66 122.6(3) . . ? C62 C61 N60 118.7(3) . . ? C66 C61 N60 118.6(3) . . ? C61 C62 C63 118.7(3) . . ? C61 C62 H62 120.6 . . ? C63 C62 H62 120.6 . . ? C64 C63 C62 119.6(3) . . ? C64 C63 H63 120.2 . . ? C62 C63 H63 120.2 . . ? C63 C64 C65 121.1(3) . . ? C63 C64 H64 119.5 . . ? C65 C64 H64 119.5 . . ? C64 C65 C66 120.0(4) . . ? C64 C65 H65 120.0 . . ? C66 C65 H65 120.0 . . ? C61 C66 C65 118.0(3) . . ? C61 C66 H66 121.0 . . ? C65 C66 H66 121.0 . . ? O68 N69 O67 123.9(3) . . ? O68 N69 C70 118.9(3) . . ? O67 N69 C70 117.3(3) . . ? C71 C70 C75 123.5(3) . . ? C71 C70 N69 118.5(3) . . ? C75 C70 N69 117.9(3) . . ? C70 C71 C72 118.1(3) . . ? C70 C71 H71 120.9 . . ? C72 C71 H71 120.9 . . ? C73 C72 C71 119.7(4) . . ? C73 C72 H72 120.2 . . ? C71 C72 H72 120.2 . . ? C74 C73 C72 120.7(4) . . ? C74 C73 H73 119.7 . . ? C72 C73 H73 119.7 . . ? C73 C74 C75 120.3(4) . . ? C73 C74 H74 119.8 . . ? C75 C74 H74 119.8 . . ? C70 C75 C74 117.7(4) . . ? C70 C75 H75 121.2 . . ? C74 C75 H75 121.2 . . ? _diffrn_measured_fraction_theta_max 0.923 _diffrn_reflns_theta_full 27.91 _diffrn_measured_fraction_theta_full 0.923 _refine_diff_density_max 0.457 _refine_diff_density_min -0.589 _refine_diff_density_rms 0.082 #=====END====== data_Compound-9 _database_code_CSD 165276 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C142 H105 N19 O14 Zn2' _chemical_formula_weight 2432.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7210(2) _cell_length_b 23.5620(3) _cell_length_c 24.3990(5) _cell_angle_alpha 70.7620(6) _cell_angle_beta 87.6490(6) _cell_angle_gamma 81.9440(6) _cell_volume 5761.70(18) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 19484 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 25.36 _exptl_crystal_description 'irregular chunks' _exptl_crystal_colour 'dark-violet' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2524 _exptl_absorpt_coefficient_mu 0.495 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8081 _exptl_absorpt_correction_T_max 0.8864 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.8 deg. Phi & Omega scan' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19484 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0721 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.36 _reflns_number_total 19484 _reflns_number_gt 12999 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The asymmetric units contains seven molecules of the nitrobenzene solvent. Five of the molecules are ordered, while the remaining two exhibit a twofold orientational disorder. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+8.1750P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment const _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19484 _refine_ls_number_parameters 1718 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0972 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1633 _refine_ls_wR_factor_gt 0.1398 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.671 _refine_ls_shift/su_mean 0.099 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 N1 N 0.62292(19) -0.04204(8) 0.29739(8) 0.0209(5) Uani 1 1 d . . . N2 N 0.82590(18) 0.00459(8) 0.33699(8) 0.0202(5) Uani 1 1 d . . . N3 N 0.71239(19) 0.12744(8) 0.27704(8) 0.0209(5) Uani 1 1 d . . . N4 N 0.50326(19) 0.08065(8) 0.24139(8) 0.0217(5) Uani 1 1 d . . . C5 C 0.4118(2) 0.05004(10) 0.23079(10) 0.0218(6) Uani 1 1 d . . . C6 C 0.4177(2) -0.01278(11) 0.24607(10) 0.0229(6) Uani 1 1 d . . . C7 C 0.5156(2) -0.05529(10) 0.27800(10) 0.0222(6) Uani 1 1 d . . . C8 C 0.5153(2) -0.12029(11) 0.29826(11) 0.0288(7) Uani 1 1 d . . . H8 H 0.4518 -0.1414 0.2911 0.035 Uiso 1 1 calc R . . C9 C 0.6222(2) -0.14541(11) 0.32929(11) 0.0281(7) Uani 1 1 d . . . H9 H 0.6482 -0.1875 0.3480 0.034 Uiso 1 1 calc R . . C10 C 0.6897(2) -0.09625(10) 0.32870(10) 0.0226(6) Uani 1 1 d . . . C11 C 0.8034(2) -0.10339(10) 0.35801(10) 0.0214(6) Uani 1 1 d . . . C12 C 0.8654(2) -0.05630(10) 0.36202(10) 0.0205(6) Uani 1 1 d . . . C13 C 0.9811(2) -0.06464(10) 0.39404(10) 0.0227(6) Uani 1 1 d . . . H13 H 1.0278 -0.1023 0.4154 0.027 Uiso 1 1 calc R . . C14 C 1.0104(2) -0.00914(10) 0.38805(10) 0.0222(6) Uani 1 1 d . . . H14 H 1.0815 -0.0004 0.4042 0.027 Uiso 1 1 calc R . . C15 C 0.9127(2) 0.03473(10) 0.35222(10) 0.0199(6) Uani 1 1 d . . . C16 C 0.9090(2) 0.09806(10) 0.33508(10) 0.0210(6) Uani 1 1 d . . . C17 C 0.8147(2) 0.14090(10) 0.29999(10) 0.0213(6) Uani 1 1 d . . . C18 C 0.8095(2) 0.20573(11) 0.28376(10) 0.0257(6) Uani 1 1 d . . . H18 H 0.8687 0.2269 0.2943 0.031 Uiso 1 1 calc R . . C19 C 0.7055(2) 0.23096(11) 0.25095(10) 0.0246(6) Uani 1 1 d . . . H19 H 0.6783 0.2731 0.2335 0.030 Uiso 1 1 calc R . . C20 C 0.6428(2) 0.18169(10) 0.24720(10) 0.0213(6) Uani 1 1 d . . . C21 C 0.5268(2) 0.18886(10) 0.21953(10) 0.0215(6) Uani 1 1 d . . . C22 C 0.4597(2) 0.14177(10) 0.21892(10) 0.0216(6) Uani 1 1 d . . . C23 C 0.3375(2) 0.14965(11) 0.19339(10) 0.0251(6) Uani 1 1 d . . . H23 H 0.2871 0.1872 0.1748 0.030 Uiso 1 1 calc R . . C24 C 0.3071(2) 0.09371(11) 0.20074(11) 0.0261(6) Uani 1 1 d . . . H24 H 0.2313 0.0848 0.1885 0.031 Uiso 1 1 calc R . . C25 C 0.3102(2) -0.03790(11) 0.22875(11) 0.0253(6) Uani 1 1 d . . . C26 C 0.2026(3) -0.04599(12) 0.26283(12) 0.0346(7) Uani 1 1 d . . . H26 H 0.1951 -0.0335 0.2962 0.042 Uiso 1 1 calc R . . C27 C 0.1066(3) -0.07204(13) 0.24848(13) 0.0400(8) Uani 1 1 d . . . H27 H 0.0337 -0.0775 0.2722 0.048 Uiso 1 1 calc R . . C28 C 0.1157(3) -0.08998(12) 0.20037(14) 0.0388(8) Uani 1 1 d . . . H28 H 0.0497 -0.1082 0.1909 0.047 Uiso 1 1 calc R . . C29 C 0.2191(3) -0.08169(15) 0.16636(15) 0.0539(9) Uani 1 1 d . . . H29 H 0.2251 -0.0940 0.1329 0.065 Uiso 1 1 calc R . . C30 C 0.3170(3) -0.05530(14) 0.17996(13) 0.0466(8) Uani 1 1 d . . . H30 H 0.3886 -0.0493 0.1555 0.056 Uiso 1 1 calc R . . C31 C 0.8629(2) -0.16688(10) 0.38985(10) 0.0228(6) Uani 1 1 d . . . C32 C 0.8350(2) -0.19509(11) 0.44788(10) 0.0254(6) Uani 1 1 d . . . H32 H 0.7761 -0.1741 0.4670 0.031 Uiso 1 1 calc R . . C33 C 0.8910(3) -0.25289(11) 0.47817(11) 0.0282(7) Uani 1 1 d . . . H33 H 0.8722 -0.2709 0.5180 0.034 Uiso 1 1 calc R . . C34 C 0.9747(2) -0.28453(11) 0.45029(11) 0.0277(7) Uani 1 1 d . . . H34 H 1.0126 -0.3245 0.4707 0.033 Uiso 1 1 calc R . . C35 C 1.0025(3) -0.25742(11) 0.39248(12) 0.0337(7) Uani 1 1 d . . . H35 H 1.0596 -0.2790 0.3731 0.040 Uiso 1 1 calc R . . C36 C 0.9476(3) -0.19912(11) 0.36266(12) 0.0335(7) Uani 1 1 d . . . H36 H 0.9681 -0.1809 0.3230 0.040 Uiso 1 1 calc R . . C37 C 1.0091(2) 0.12173(10) 0.35910(10) 0.0218(6) Uani 1 1 d . . . C38 C 1.0157(2) 0.11135(11) 0.41863(11) 0.0269(6) Uani 1 1 d . . . H38 H 0.9577 0.0883 0.4438 0.032 Uiso 1 1 calc R . . C39 C 1.1046(3) 0.13400(11) 0.44146(12) 0.0306(7) Uani 1 1 d . . . H39 H 1.1071 0.1268 0.4821 0.037 Uiso 1 1 calc R . . C40 C 1.1907(3) 0.16730(11) 0.40554(12) 0.0312(7) Uani 1 1 d . . . H40 H 1.2515 0.1835 0.4212 0.037 Uiso 1 1 calc R . . C41 C 1.1868(3) 0.17673(12) 0.34656(12) 0.0339(7) Uani 1 1 d . . . H41 H 1.2464 0.1989 0.3217 0.041 Uiso 1 1 calc R . . C42 C 1.0974(2) 0.15424(11) 0.32335(11) 0.0289(7) Uani 1 1 d . . . H42 H 1.0960 0.1610 0.2828 0.035 Uiso 1 1 calc R . . C43 C 0.4695(2) 0.25218(10) 0.18623(10) 0.0221(6) Uani 1 1 d . . . C44 C 0.5246(3) 0.28343(11) 0.13384(11) 0.0274(7) Uani 1 1 d . . . H44 H 0.5980 0.2645 0.1204 0.033 Uiso 1 1 calc R . . C45 C 0.4731(3) 0.34151(11) 0.10148(11) 0.0319(7) Uani 1 1 d . . . H45 H 0.5109 0.3620 0.0658 0.038 Uiso 1 1 calc R . . C46 C 0.3670(3) 0.37000(11) 0.12061(12) 0.0310(7) Uani 1 1 d . . . H46 H 0.3312 0.4097 0.0981 0.037 Uiso 1 1 calc R . . C47 C 0.3137(3) 0.34032(11) 0.17268(12) 0.0311(7) Uani 1 1 d . . . H47 H 0.2421 0.3600 0.1865 0.037 Uiso 1 1 calc R . . C48 C 0.3641(2) 0.28184(11) 0.20498(11) 0.0280(7) Uani 1 1 d . . . H48 H 0.3257 0.2618 0.2406 0.034 Uiso 1 1 calc R . . Zn49 Zn 0.67928(3) 0.042769(11) 0.278208(11) 0.01896(7) Uani 1 1 d . . . N50 N 0.78205(19) 0.04347(8) 0.20066(8) 0.0212(5) Uani 1 1 d . . . C51 C 0.7344(2) 0.02322(11) 0.16164(10) 0.0233(6) Uani 1 1 d . . . H51 H 0.6525 0.0113 0.1680 0.028 Uiso 1 1 calc R . . C52 C 0.7986(2) 0.01887(10) 0.11295(10) 0.0232(6) Uani 1 1 d . . . H52 H 0.7611 0.0049 0.0861 0.028 Uiso 1 1 calc R . . C53 C 0.9197(2) 0.03534(11) 0.10357(10) 0.0239(6) Uani 1 1 d . . . C54 C 0.9679(3) 0.05778(11) 0.14309(11) 0.0296(7) Uani 1 1 d . . . H54 H 1.0490 0.0706 0.1376 0.036 Uiso 1 1 calc R . . C55 C 0.8961(3) 0.06122(11) 0.19062(11) 0.0291(6) Uani 1 1 d . . . H55 H 0.9295 0.0769 0.2173 0.035 Uiso 1 1 calc R . . C56 C 0.9963(3) 0.02803(11) 0.05478(10) 0.0283(7) Uani 1 1 d . . . H56 H 1.0757 0.0426 0.0476 0.034 Uiso 1 1 calc R . . N57 N 0.9563(2) 0.00201(9) 0.02188(9) 0.0298(6) Uani 1 1 d . . . N58 N -0.00484(18) 0.57833(8) 0.24258(8) 0.0216(5) Uani 1 1 d . . . N59 N 0.12022(19) 0.45564(8) 0.29229(8) 0.0210(5) Uani 1 1 d . . . N60 N 0.31743(18) 0.50115(8) 0.33762(8) 0.0195(5) Uani 1 1 d . . . N61 N 0.19784(19) 0.62416(8) 0.28398(8) 0.0197(5) Uani 1 1 d . . . C62 C 0.1240(2) 0.67849(10) 0.25782(10) 0.0219(6) Uani 1 1 d . . . C63 C 0.0119(2) 0.68586(11) 0.22770(10) 0.0247(6) Uani 1 1 d . . . C64 C -0.0504(2) 0.63895(11) 0.22301(11) 0.0251(6) Uani 1 1 d . . . C65 C -0.1745(3) 0.64698(12) 0.19907(13) 0.0378(8) Uani 1 1 d . . . H65 H -0.2263 0.6846 0.1822 0.045 Uiso 1 1 calc R . . C66 C -0.2040(3) 0.59160(12) 0.20485(13) 0.0351(7) Uani 1 1 d . . . H66 H -0.2806 0.5828 0.1933 0.042 Uiso 1 1 calc R . . C67 C -0.0967(2) 0.54785(10) 0.23215(10) 0.0238(6) Uani 1 1 d . . . C68 C -0.0889(2) 0.48542(11) 0.24484(10) 0.0226(6) Uani 1 1 d . . . C69 C 0.0133(2) 0.44281(10) 0.27291(10) 0.0219(6) Uani 1 1 d . . . C70 C 0.0179(2) 0.37779(11) 0.28841(10) 0.0249(6) Uani 1 1 d . . . H70 H -0.0440 0.3569 0.2795 0.030 Uiso 1 1 calc R . . C71 C 0.1265(2) 0.35227(11) 0.31786(11) 0.0256(6) Uani 1 1 d . . . H71 H 0.1556 0.3101 0.3335 0.031 Uiso 1 1 calc R . . C72 C 0.1902(2) 0.40119(10) 0.32112(10) 0.0218(6) Uani 1 1 d . . . C73 C 0.3032(2) 0.39367(10) 0.35154(10) 0.0217(6) Uani 1 1 d . . . C74 C 0.3604(2) 0.44062(10) 0.35932(10) 0.0195(6) Uani 1 1 d . . . C75 C 0.4761(2) 0.43161(11) 0.39096(10) 0.0232(6) Uani 1 1 d . . . H75 H 0.5248 0.3938 0.4102 0.028 Uiso 1 1 calc R . . C76 C 0.5025(2) 0.48682(10) 0.38831(10) 0.0235(6) Uani 1 1 d . . . H76 H 0.5731 0.4952 0.4052 0.028 Uiso 1 1 calc R . . C77 C 0.4022(2) 0.53100(10) 0.35465(10) 0.0200(6) Uani 1 1 d . . . C78 C 0.3943(2) 0.59408(10) 0.34161(10) 0.0188(6) Uani 1 1 d . . . C79 C 0.2963(2) 0.63653(10) 0.31023(10) 0.0206(6) Uani 1 1 d . . . C80 C 0.2828(2) 0.70107(10) 0.30088(10) 0.0244(6) Uani 1 1 d . . . H80 H 0.3375 0.7217 0.3149 0.029 Uiso 1 1 calc R . . C81 C 0.1782(2) 0.72643(11) 0.26857(10) 0.0235(6) Uani 1 1 d . . . H81 H 0.1459 0.7683 0.2553 0.028 Uiso 1 1 calc R . . C82 C -0.0471(2) 0.74939(11) 0.19701(12) 0.0294(7) Uani 1 1 d . . . C83 C -0.1277(3) 0.78269(12) 0.22452(15) 0.0413(8) Uani 1 1 d . . . H83 H -0.1444 0.7658 0.2648 0.050 Uiso 1 1 calc R . . C84 C -0.1845(3) 0.84106(13) 0.19319(18) 0.0551(10) Uani 1 1 d . . . H84 H -0.2397 0.8635 0.2124 0.066 Uiso 1 1 calc R . . C85 C -0.1613(3) 0.86645(14) 0.13480(16) 0.0610(10) Uani 1 1 d . . . H85 H -0.2020 0.9056 0.1135 0.073 Uiso 1 1 calc R . . C86 C -0.0787(4) 0.83436(14) 0.10807(15) 0.0639(11) Uani 1 1 d . . . H86 H -0.0600 0.8519 0.0681 0.077 Uiso 1 1 calc R . . C87 C -0.0222(3) 0.77645(13) 0.13868(13) 0.0459(9) Uani 1 1 d . . . H87 H 0.0348 0.7549 0.1193 0.055 Uiso 1 1 calc R . . C88 C -0.1986(2) 0.46011(10) 0.22973(10) 0.0237(6) Uani 1 1 d . . . C89 C -0.3024(2) 0.45102(12) 0.26604(11) 0.0299(7) Uani 1 1 d . . . H89 H -0.3070 0.4639 0.2992 0.036 Uiso 1 1 calc R . . C90 C -0.3994(3) 0.42337(12) 0.25431(12) 0.0320(7) Uani 1 1 d . . . H90 H -0.4693 0.4170 0.2798 0.038 Uiso 1 1 calc R . . C91 C -0.3956(2) 0.40501(11) 0.20595(11) 0.0290(7) Uani 1 1 d . . . H91 H -0.4618 0.3858 0.1983 0.035 Uiso 1 1 calc R . . C92 C -0.2945(3) 0.41495(12) 0.16911(12) 0.0348(7) Uani 1 1 d . . . H92 H -0.2914 0.4028 0.1355 0.042 Uiso 1 1 calc R . . C93 C -0.1976(3) 0.44237(12) 0.18043(12) 0.0321(7) Uani 1 1 d . . . H93 H -0.1289 0.4493 0.1543 0.038 Uiso 1 1 calc R . . C94 C 0.3673(2) 0.33051(10) 0.37937(10) 0.0222(6) Uani 1 1 d . . . C95 C 0.3694(2) 0.30413(11) 0.43939(11) 0.0263(6) Uani 1 1 d . . . H95 H 0.3257 0.3258 0.4626 0.032 Uiso 1 1 calc R . . C96 C 0.4336(3) 0.24703(11) 0.46601(12) 0.0312(7) Uani 1 1 d . . . H96 H 0.4339 0.2299 0.5071 0.037 Uiso 1 1 calc R . . C97 C 0.4975(2) 0.21476(11) 0.43311(12) 0.0313(7) Uani 1 1 d . . . H97 H 0.5423 0.1756 0.4514 0.038 Uiso 1 1 calc R . . C98 C 0.4957(3) 0.23979(11) 0.37310(12) 0.0332(7) Uani 1 1 d . . . H98 H 0.5386 0.2176 0.3501 0.040 Uiso 1 1 calc R . . C99 C 0.4313(2) 0.29719(11) 0.34668(11) 0.0277(7) Uani 1 1 d . . . H99 H 0.4308 0.3141 0.3055 0.033 Uiso 1 1 calc R . . C100 C 0.4957(2) 0.61780(10) 0.36441(10) 0.0232(6) Uani 1 1 d . . . C101 C 0.5136(2) 0.60344(11) 0.42394(11) 0.0275(6) Uani 1 1 d . . . H101 H 0.4628 0.5770 0.4503 0.033 Uiso 1 1 calc R . . C102 C 0.6045(3) 0.62714(12) 0.44518(13) 0.0351(7) Uani 1 1 d . . . H102 H 0.6161 0.6165 0.4859 0.042 Uiso 1 1 calc R . . C103 C 0.6784(3) 0.66610(12) 0.40760(13) 0.0412(8) Uani 1 1 d . . . H103 H 0.7393 0.6832 0.4222 0.049 Uiso 1 1 calc R . . C104 C 0.6627(3) 0.67995(12) 0.34849(14) 0.0429(8) Uani 1 1 d . . . H104 H 0.7143 0.7063 0.3224 0.051 Uiso 1 1 calc R . . C105 C 0.5726(3) 0.65590(12) 0.32674(12) 0.0323(7) Uani 1 1 d . . . H105 H 0.5635 0.6655 0.2860 0.039 Uiso 1 1 calc R . . Zn106 Zn 0.17143(3) 0.541005(11) 0.278565(11) 0.01843(7) Uani 1 1 d . . . N107 N 0.27661(19) 0.54576(8) 0.19993(8) 0.0202(5) Uani 1 1 d . . . C108 C 0.2249(2) 0.53038(10) 0.15845(10) 0.0202(6) Uani 1 1 d . . . H108 H 0.1395 0.5232 0.1624 0.024 Uiso 1 1 calc R . . C109 C 0.2909(2) 0.52461(10) 0.11022(10) 0.0209(6) Uani 1 1 d . . . H109 H 0.2512 0.5141 0.0815 0.025 Uiso 1 1 calc R . . C110 C 0.4164(2) 0.53448(10) 0.10450(10) 0.0204(6) Uani 1 1 d . . . C111 C 0.4684(2) 0.55177(11) 0.14661(10) 0.0244(6) Uani 1 1 d . . . H111 H 0.5531 0.5602 0.1432 0.029 Uiso 1 1 calc R . . C112 C 0.3965(2) 0.55681(11) 0.19367(10) 0.0243(6) Uani 1 1 d . . . H112 H 0.4333 0.5685 0.2224 0.029 Uiso 1 1 calc R . . C113 C 0.4959(2) 0.52489(10) 0.05697(10) 0.0220(6) Uani 1 1 d . . . H113 H 0.5795 0.5348 0.0531 0.026 Uiso 1 1 calc R . . N114 N 0.45379(19) 0.50341(9) 0.02078(8) 0.0234(5) Uani 1 1 d . . . C115 C 0.5037(3) 0.05901(12) 0.39886(12) 0.0341(7) Uani 1 1 d . . . H115 H 0.5070 0.1014 0.3864 0.041 Uiso 1 1 calc R . . C116 C 0.4053(3) 0.03628(13) 0.38190(12) 0.0386(8) Uani 1 1 d . . . H116 H 0.3402 0.0632 0.3576 0.046 Uiso 1 1 calc R . . C117 C 0.4017(3) -0.02581(12) 0.40032(12) 0.0362(7) Uani 1 1 d . . . H117 H 0.3338 -0.0414 0.3888 0.043 Uiso 1 1 calc R . . C118 C 0.4970(3) -0.06508(13) 0.43546(12) 0.0389(8) Uani 1 1 d . . . H118 H 0.4946 -0.1076 0.4474 0.047 Uiso 1 1 calc R . . C119 C 0.5948(3) -0.04340(12) 0.45328(11) 0.0343(8) Uani 1 1 d . . . H119 H 0.6592 -0.0704 0.4780 0.041 Uiso 1 1 calc R . . C120 C 0.5976(3) 0.01866(11) 0.43441(11) 0.0307(7) Uani 1 1 d . . . N121 N 0.7006(2) 0.04229(10) 0.45382(10) 0.0358(6) Uani 1 1 d . . . O122 O 0.69977(19) 0.09788(9) 0.43748(10) 0.0456(6) Uani 1 1 d . . . O123 O 0.78258(19) 0.00584(9) 0.48486(9) 0.0456(6) Uani 1 1 d . . . C124 C 0.0925(3) 0.46002(12) 0.44534(11) 0.0325(7) Uani 1 1 d . . . H124 H 0.1605 0.4333 0.4676 0.039 Uiso 1 1 calc R . . C125 C -0.0014(3) 0.43821(12) 0.42431(12) 0.0362(8) Uani 1 1 d . . . H125 H 0.0026 0.3958 0.4316 0.043 Uiso 1 1 calc R . . C126 C -0.1016(3) 0.47735(13) 0.39272(12) 0.0391(8) Uani 1 1 d . . . H126 H -0.1660 0.4616 0.3789 0.047 Uiso 1 1 calc R . . C127 C -0.1083(3) 0.53916(13) 0.38118(12) 0.0397(8) Uani 1 1 d . . . H127 H -0.1771 0.5658 0.3594 0.048 Uiso 1 1 calc R . . C128 C -0.0147(3) 0.56209(13) 0.40143(12) 0.0363(8) Uani 1 1 d . . . H128 H -0.0184 0.6045 0.3938 0.044 Uiso 1 1 calc R . . C129 C 0.0843(3) 0.52239(12) 0.43288(11) 0.0294(7) Uani 1 1 d . . . N130 N 0.1834(2) 0.54659(10) 0.45465(10) 0.0333(6) Uani 1 1 d . . . O131 O 0.2673(2) 0.51038(9) 0.48506(9) 0.0442(6) Uani 1 1 d . . . O132 O 0.1788(2) 0.60181(9) 0.44143(9) 0.0452(6) Uani 1 1 d . . . C133 C 0.7943(3) 0.21108(13) 0.48457(13) 0.0398(8) Uani 1 1 d . . . H133 H 0.8091 0.1684 0.4927 0.048 Uiso 1 1 calc R . . C134 C 0.8237(3) 0.25132(16) 0.43086(14) 0.0570(10) Uani 1 1 d . . . H134 H 0.8618 0.2360 0.4019 0.068 Uiso 1 1 calc R . . C135 C 0.7979(3) 0.31301(16) 0.41945(15) 0.0545(11) Uani 1 1 d . . . H135 H 0.8148 0.3397 0.3820 0.065 Uiso 1 1 calc R . . C136 C 0.7479(3) 0.33650(14) 0.46146(15) 0.0457(9) Uani 1 1 d . . . H136 H 0.7339 0.3791 0.4537 0.055 Uiso 1 1 calc R . . C137 C 0.7181(3) 0.29775(12) 0.51496(13) 0.0377(8) Uani 1 1 d . . . H137 H 0.6812 0.3134 0.5440 0.045 Uiso 1 1 calc R . . C138 C 0.7424(3) 0.23663(12) 0.52562(12) 0.0325(7) Uani 1 1 d . . . N139 N 0.7118(2) 0.19513(11) 0.58310(11) 0.0426(7) Uani 1 1 d . . . O140 O 0.6657(3) 0.21841(11) 0.61823(11) 0.0870(9) Uani 1 1 d . . . O141 O 0.7335(2) 0.14114(10) 0.59195(11) 0.0593(7) Uani 1 1 d . . . C142 C 0.3684(3) 0.73984(13) 0.14530(12) 0.0402(8) Uani 1 1 d . . . H142 H 0.2887 0.7277 0.1587 0.048 Uiso 1 1 calc R . . C143 C 0.4294(3) 0.77155(15) 0.17159(13) 0.0496(9) Uani 1 1 d . . . H143 H 0.3911 0.7817 0.2035 0.060 Uiso 1 1 calc R . . C144 C 0.5460(3) 0.78905(16) 0.15232(14) 0.0548(10) Uani 1 1 d . . . H144 H 0.5872 0.8111 0.1707 0.066 Uiso 1 1 calc R . . C145 C 0.6014(3) 0.77398(15) 0.10598(16) 0.0552(11) Uani 1 1 d . . . H145 H 0.6811 0.7860 0.0924 0.066 Uiso 1 1 calc R . . C146 C 0.5431(3) 0.74195(14) 0.07934(15) 0.0486(10) Uani 1 1 d . . . H146 H 0.5822 0.7309 0.0480 0.058 Uiso 1 1 calc R . . C147 C 0.4261(3) 0.72609(12) 0.09893(12) 0.0346(8) Uani 1 1 d . . . N148 N 0.3597(3) 0.69537(11) 0.06795(11) 0.0438(7) Uani 1 1 d . . . O149 O 0.2513(2) 0.68719(10) 0.08154(10) 0.0573(7) Uani 1 1 d . . . O150 O 0.4163(3) 0.67930(10) 0.02970(9) 0.0641(8) Uani 1 1 d . . . C151 C 0.6106(3) 0.10535(12) -0.02390(13) 0.0375(8) Uani 1 1 d . . . H151 H 0.6198 0.0892 -0.0550 0.045 Uiso 1 1 calc R . . C152 C 0.7013(3) 0.13607(13) -0.01244(13) 0.0431(9) Uani 1 1 d . . . H152 H 0.7738 0.1415 -0.0364 0.052 Uiso 1 1 calc R . . C153 C 0.6900(4) 0.15862(14) 0.03184(15) 0.0556(10) Uani 1 1 d . . . H153 H 0.7538 0.1796 0.0388 0.067 Uiso 1 1 calc R . . C154 C 0.5851(5) 0.15106(14) 0.06702(15) 0.0687(13) Uani 1 1 d . . . H154 H 0.5773 0.1668 0.0984 0.082 Uiso 1 1 calc R . . C155 C 0.4926(4) 0.12123(15) 0.05718(15) 0.0602(11) Uani 1 1 d . . . H155 H 0.4205 0.1159 0.0814 0.072 Uiso 1 1 calc R . . C156 C 0.5060(3) 0.09891(13) 0.01133(14) 0.0444(9) Uani 1 1 d . . . N157 N 0.4062(3) 0.06923(14) -0.00293(18) 0.0815(13) Uani 1 1 d . . . O158 O 0.4188(3) 0.05184(12) -0.04524(15) 0.0931(11) Uani 1 1 d . . . O159 O 0.3159(3) 0.06311(18) 0.0302(2) 0.147(2) Uani 1 1 d . . . C160 C 0.00707(19) 0.32758(10) 0.11797(9) 0.0466(9) Uani 1 1 d G . . C161 C -0.0022(3) 0.38957(10) 0.08865(12) 0.0351(15) Uani 0.50 1 d PG . . C162 C -0.0966(3) 0.41774(11) 0.04742(14) 0.0369(17) Uani 0.50 1 d PG . . C163 C -0.1817(3) 0.38392(17) 0.03551(14) 0.051(2) Uani 0.50 1 d PG . . C164 C -0.1725(3) 0.32192(17) 0.06483(14) 0.0273(16) Uani 0.50 1 d PG . . C165 C -0.0781(2) 0.29375(11) 0.10606(12) 0.0158(11) Uani 0.50 1 d PG . . N166 N -0.0688(4) 0.22391(18) 0.13696(18) 0.0269(12) Uani 0.50 1 d P . . O167 O 0.0191(3) 0.20224(15) 0.16828(14) 0.0259(9) Uani 0.50 1 d P . . O168 O -0.1539(3) 0.20073(15) 0.12706(15) 0.0286(9) Uani 0.50 1 d P . . C161' C -0.0349(10) 0.2808(5) 0.1422(5) 0.117(4) Uani 0.50 1 d P . . C162' C -0.1120(9) 0.2559(4) 0.1223(4) 0.084(2) Uani 0.50 1 d P . . C163' C -0.1858(7) 0.3037(3) 0.0650(3) 0.047(2) Uani 0.50 1 d P . . C164' C -0.1595(7) 0.3638(3) 0.0380(3) 0.0481(18) Uani 0.50 1 d P . . C165' C -0.0494(9) 0.3783(3) 0.0677(4) 0.086(3) Uani 0.50 1 d P . . N166' N -0.0192(8) 0.4327(3) 0.0388(3) 0.089(3) Uani 0.50 1 d P . . O167' O 0.0723(6) 0.4479(3) 0.0608(3) 0.100(2) Uani 0.50 1 d P . . O168' O -0.0698(6) 0.4669(3) -0.0073(3) 0.100(2) Uani 0.50 1 d P . . C169 C 0.2415(2) 0.31733(11) 1.01288(11) 0.0275(15) Uani 0.50 1 d PG . . C170 C 0.2595(3) 0.25587(11) 1.04483(13) 0.0338(16) Uani 0.50 1 d PG . . C171 C 0.1765(4) 0.21814(11) 1.03835(17) 0.053(2) Uani 0.50 1 d PG . . C172 C 0.0756(3) 0.24187(15) 0.99991(19) 0.0445(18) Uani 0.50 1 d PG . . C173 C 0.0575(3) 0.30333(16) 0.96796(16) 0.0317(17) Uani 0.50 1 d PG . . C174 C 0.1405(3) 0.34106(12) 0.97445(12) 0.0131(10) Uani 0.50 1 d PG . . N175 N 0.1208(5) 0.4099(2) 0.9427(2) 0.0399(16) Uani 0.50 1 d P . . O176 O 0.2057(4) 0.43543(17) 0.9467(2) 0.0500(13) Uani 0.50 1 d P . . O177 O 0.0260(3) 0.42844(16) 0.91553(14) 0.0290(10) Uani 0.50 1 d P . . C169' C 0.0400(8) 0.3105(4) 0.9568(4) 0.056(2) Uiso 0.50 1 d P . . C170' C 0.0719(10) 0.3646(5) 0.9247(4) 0.097(3) Uani 0.50 1 d P . . C171' C 0.1565(8) 0.3908(3) 0.9429(3) 0.049(2) Uani 0.50 1 d P . . C172' C 0.2432(10) 0.3494(4) 0.9947(4) 0.089(3) Uani 0.50 1 d P . . C173' C 0.2277(8) 0.2919(4) 1.0237(3) 0.063(2) Uani 0.50 1 d P . . C174' C 0.1113(9) 0.2697(4) 1.0021(4) 0.077(3) Uani 0.50 1 d P . . N175' N 0.1003(9) 0.2135(4) 1.0347(3) 0.093(3) Uani 0.50 1 d P . . O176' O 0.0042(7) 0.1921(3) 1.0186(3) 0.107(2) Uani 0.50 1 d P . . O177' O 0.1620(7) 0.1801(3) 1.0767(4) 0.116(3) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0244(10) 0.0208(9) 0.0172(10) -0.0052(7) -0.0014(8) -0.0042(8) N2 0.0236(10) 0.0234(10) 0.0143(9) -0.0064(7) 0.0025(8) -0.0060(8) N3 0.0235(10) 0.0218(10) 0.0173(10) -0.0059(7) -0.0005(8) -0.0033(8) N4 0.0270(11) 0.0218(10) 0.0167(10) -0.0060(7) 0.0021(8) -0.0058(8) C5 0.0245(12) 0.0278(12) 0.0134(11) -0.0065(9) 0.0013(10) -0.0058(10) C6 0.0258(12) 0.0275(12) 0.0163(11) -0.0073(9) 0.0035(10) -0.0074(10) C7 0.0240(12) 0.0238(12) 0.0193(12) -0.0065(9) 0.0013(10) -0.0068(9) C8 0.0269(13) 0.0279(13) 0.0331(14) -0.0094(10) 0.0006(11) -0.0101(10) C9 0.0299(14) 0.0213(12) 0.0332(14) -0.0080(10) -0.0002(11) -0.0060(10) C10 0.0251(12) 0.0213(11) 0.0214(12) -0.0067(9) 0.0053(10) -0.0053(9) C11 0.0228(12) 0.0193(11) 0.0193(12) -0.0033(9) 0.0026(10) -0.0021(9) C12 0.0256(12) 0.0201(11) 0.0147(11) -0.0056(9) 0.0051(10) -0.0007(9) C13 0.0261(13) 0.0243(12) 0.0177(11) -0.0079(9) 0.0012(10) -0.0012(10) C14 0.0217(12) 0.0281(12) 0.0178(11) -0.0089(9) 0.0008(10) -0.0039(10) C15 0.0239(12) 0.0229(11) 0.0138(11) -0.0076(9) 0.0035(9) -0.0034(9) C16 0.0251(12) 0.0257(12) 0.0143(11) -0.0092(9) 0.0045(9) -0.0046(9) C17 0.0275(13) 0.0231(11) 0.0141(11) -0.0074(9) 0.0022(10) -0.0041(10) C18 0.0296(13) 0.0277(12) 0.0220(12) -0.0088(9) -0.0014(11) -0.0096(10) C19 0.0307(13) 0.0213(12) 0.0218(12) -0.0062(9) -0.0008(11) -0.0051(10) C20 0.0282(13) 0.0231(11) 0.0140(11) -0.0069(9) 0.0031(10) -0.0067(10) C21 0.0266(13) 0.0223(11) 0.0149(11) -0.0060(9) 0.0014(10) -0.0018(10) C22 0.0237(12) 0.0266(12) 0.0138(11) -0.0055(9) 0.0005(10) -0.0037(10) C23 0.0260(13) 0.0273(13) 0.0195(12) -0.0050(10) -0.0014(10) -0.0015(10) C24 0.0258(13) 0.0325(13) 0.0210(12) -0.0096(10) -0.0013(10) -0.0054(10) C25 0.0251(13) 0.0246(12) 0.0252(13) -0.0062(10) -0.0040(11) -0.0042(10) C26 0.0354(15) 0.0469(15) 0.0224(13) -0.0082(11) 0.0035(12) -0.0175(12) C27 0.0307(15) 0.0469(16) 0.0394(16) -0.0058(13) 0.0003(13) -0.0158(12) C28 0.0279(14) 0.0347(14) 0.0588(18) -0.0195(12) -0.0105(13) -0.0078(11) C29 0.0381(17) 0.0869(18) 0.0624(17) -0.0570(14) 0.0005(14) -0.0136(15) C30 0.0301(15) 0.0810(17) 0.0503(16) -0.0483(13) 0.0105(13) -0.0163(13) C31 0.0247(12) 0.0227(12) 0.0218(12) -0.0067(9) -0.0004(10) -0.0072(9) C32 0.0308(13) 0.0277(12) 0.0197(12) -0.0104(9) -0.0002(10) -0.0036(10) C33 0.0354(14) 0.0307(13) 0.0189(12) -0.0066(10) 0.0002(11) -0.0089(11) C34 0.0258(13) 0.0234(12) 0.0308(14) -0.0041(10) -0.0027(11) -0.0038(10) C35 0.0323(15) 0.0246(13) 0.0396(15) -0.0077(11) 0.0098(12) 0.0013(11) C36 0.0401(15) 0.0270(14) 0.0280(14) -0.0051(10) 0.0165(12) -0.0011(11) C37 0.0232(12) 0.0225(11) 0.0205(12) -0.0077(9) -0.0030(10) -0.0031(9) C38 0.0271(13) 0.0339(13) 0.0228(12) -0.0127(10) 0.0006(10) -0.0061(10) C39 0.0336(14) 0.0377(13) 0.0252(13) -0.0150(10) -0.0008(11) -0.0087(11) C40 0.0297(14) 0.0321(13) 0.0346(14) -0.0121(11) -0.0057(12) -0.0086(11) C41 0.0362(15) 0.0326(14) 0.0276(14) 0.0009(11) 0.0010(12) -0.0147(11) C42 0.0326(14) 0.0333(13) 0.0180(12) -0.0029(10) 0.0015(11) -0.0089(11) C43 0.0274(13) 0.0209(11) 0.0191(11) -0.0062(9) -0.0048(10) -0.0059(9) C44 0.0303(14) 0.0288(13) 0.0224(13) -0.0078(10) 0.0046(11) -0.0043(10) C45 0.0462(16) 0.0273(13) 0.0189(13) -0.0019(10) -0.0002(12) -0.0082(12) C46 0.0393(15) 0.0169(12) 0.0341(14) -0.0042(10) -0.0086(12) -0.0023(11) C47 0.0325(14) 0.0280(13) 0.0344(14) -0.0125(10) -0.0014(12) -0.0031(11) C48 0.0286(14) 0.0271(13) 0.0270(13) -0.0074(10) 0.0005(11) -0.0032(10) Zn49 0.02342(14) 0.02028(13) 0.01353(13) -0.00537(10) 0.00128(11) -0.00480(10) N50 0.0275(11) 0.0227(9) 0.0144(9) -0.0065(7) -0.0002(8) -0.0052(8) C51 0.0255(13) 0.0278(12) 0.0154(11) -0.0042(9) 0.0016(10) -0.0067(10) C52 0.0318(13) 0.0224(11) 0.0162(11) -0.0069(9) -0.0014(10) -0.0045(10) C53 0.0291(13) 0.0254(12) 0.0169(12) -0.0073(9) 0.0032(10) -0.0029(10) C54 0.0308(14) 0.0407(14) 0.0219(12) -0.0147(10) 0.0045(11) -0.0102(11) C55 0.0333(14) 0.0387(13) 0.0222(12) -0.0167(10) 0.0028(11) -0.0115(11) C56 0.0347(14) 0.0345(13) 0.0175(12) -0.0104(10) 0.0055(11) -0.0077(11) N57 0.0323(12) 0.0399(12) 0.0196(10) -0.0136(9) 0.0118(9) -0.0063(9) N58 0.0210(10) 0.0246(10) 0.0203(10) -0.0081(8) 0.0006(8) -0.0058(8) N59 0.0230(10) 0.0247(10) 0.0160(9) -0.0066(7) 0.0007(8) -0.0060(8) N60 0.0245(10) 0.0221(9) 0.0135(9) -0.0075(7) 0.0032(8) -0.0053(8) N61 0.0246(10) 0.0229(9) 0.0120(9) -0.0061(7) 0.0009(8) -0.0035(8) C62 0.0267(13) 0.0216(11) 0.0170(11) -0.0061(9) 0.0016(10) -0.0036(9) C63 0.0281(13) 0.0240(12) 0.0201(12) -0.0055(9) 0.0000(10) -0.0009(10) C64 0.0268(13) 0.0220(12) 0.0239(13) -0.0046(9) -0.0032(11) -0.0011(10) C65 0.0342(15) 0.0291(14) 0.0485(17) -0.0105(12) -0.0135(13) -0.0011(11) C66 0.0274(14) 0.0307(14) 0.0481(16) -0.0125(12) -0.0103(12) -0.0053(11) C67 0.0291(13) 0.0247(12) 0.0180(12) -0.0068(9) -0.0002(10) -0.0048(10) C68 0.0217(12) 0.0307(12) 0.0185(11) -0.0106(9) 0.0019(10) -0.0085(10) C69 0.0220(12) 0.0271(12) 0.0189(11) -0.0089(9) 0.0041(10) -0.0082(9) C70 0.0262(13) 0.0281(12) 0.0235(12) -0.0095(9) 0.0015(10) -0.0112(10) C71 0.0288(13) 0.0205(12) 0.0275(13) -0.0068(9) -0.0011(11) -0.0052(10) C72 0.0237(12) 0.0261(12) 0.0172(11) -0.0087(9) 0.0037(10) -0.0055(9) C73 0.0265(12) 0.0243(12) 0.0133(11) -0.0047(9) 0.0034(10) -0.0050(10) C74 0.0227(12) 0.0207(11) 0.0137(11) -0.0044(8) 0.0015(9) -0.0023(9) C75 0.0280(13) 0.0254(12) 0.0159(11) -0.0064(9) -0.0010(10) -0.0028(10) C76 0.0230(12) 0.0285(12) 0.0206(12) -0.0094(9) -0.0017(10) -0.0042(10) C77 0.0230(12) 0.0242(11) 0.0134(11) -0.0063(9) 0.0028(9) -0.0057(9) C78 0.0217(12) 0.0242(11) 0.0135(10) -0.0089(8) 0.0020(9) -0.0065(9) C79 0.0251(12) 0.0259(11) 0.0145(11) -0.0097(9) 0.0022(9) -0.0085(9) C80 0.0288(13) 0.0255(12) 0.0215(12) -0.0100(9) 0.0003(10) -0.0069(10) C81 0.0258(13) 0.0232(11) 0.0240(12) -0.0115(9) 0.0038(10) -0.0035(10) C82 0.0291(14) 0.0220(12) 0.0363(14) -0.0079(10) -0.0098(12) -0.0025(10) C83 0.0318(15) 0.0301(14) 0.065(2) -0.0176(13) 0.0012(14) -0.0084(11) C84 0.0289(16) 0.0307(15) 0.112(3) -0.0340(15) -0.0068(17) 0.0018(12) C85 0.069(2) 0.0269(15) 0.086(2) -0.0146(15) -0.0540(18) 0.0013(14) C86 0.114(3) 0.0302(17) 0.0434(18) -0.0051(13) -0.0389(19) -0.0028(18) C87 0.071(2) 0.0326(16) 0.0300(15) -0.0063(12) -0.0091(15) 0.0001(15) C88 0.0253(13) 0.0251(12) 0.0194(12) -0.0039(9) -0.0022(10) -0.0073(10) C89 0.0298(14) 0.0401(14) 0.0233(13) -0.0134(10) 0.0050(11) -0.0105(11) C90 0.0271(13) 0.0380(14) 0.0313(14) -0.0094(11) 0.0043(11) -0.0122(11) C91 0.0268(13) 0.0315(13) 0.0309(14) -0.0105(10) -0.0028(11) -0.0099(10) C92 0.0390(15) 0.0439(14) 0.0300(13) -0.0204(11) -0.0009(12) -0.0132(12) C93 0.0308(14) 0.0403(14) 0.0293(14) -0.0148(11) 0.0060(11) -0.0122(11) C94 0.0218(12) 0.0219(11) 0.0240(12) -0.0078(9) -0.0022(10) -0.0048(9) C95 0.0338(14) 0.0264(12) 0.0202(12) -0.0086(9) 0.0013(11) -0.0074(10) C96 0.0382(15) 0.0306(13) 0.0238(13) -0.0055(10) -0.0073(12) -0.0076(11) C97 0.0286(14) 0.0225(13) 0.0407(15) -0.0064(11) -0.0042(12) -0.0048(10) C98 0.0331(14) 0.0263(13) 0.0430(15) -0.0151(11) 0.0119(12) -0.0070(11) C99 0.0380(14) 0.0255(12) 0.0212(12) -0.0087(9) 0.0091(11) -0.0094(10) C100 0.0250(12) 0.0221(12) 0.0233(12) -0.0085(9) -0.0022(10) -0.0019(10) C101 0.0316(14) 0.0268(12) 0.0265(13) -0.0112(10) -0.0034(11) -0.0049(10) C102 0.0347(15) 0.0358(14) 0.0404(15) -0.0207(11) -0.0132(12) 0.0004(11) C103 0.0362(15) 0.0398(14) 0.0564(17) -0.0248(12) -0.0163(14) -0.0072(12) C104 0.0404(16) 0.0314(14) 0.0576(19) -0.0103(13) 0.0023(15) -0.0183(12) C105 0.0329(14) 0.0326(14) 0.0300(14) -0.0066(11) 0.0013(12) -0.0092(11) Zn106 0.02149(14) 0.02127(13) 0.01333(12) -0.00608(10) 0.00154(11) -0.00491(10) N107 0.0259(10) 0.0213(9) 0.0129(9) -0.0057(7) 0.0018(8) -0.0024(8) C108 0.0187(11) 0.0251(11) 0.0185(11) -0.0088(9) 0.0010(9) -0.0046(9) C109 0.0261(12) 0.0227(11) 0.0139(11) -0.0060(9) -0.0004(10) -0.0028(9) C110 0.0231(12) 0.0218(11) 0.0154(11) -0.0054(9) 0.0023(10) -0.0028(9) C111 0.0243(13) 0.0308(12) 0.0200(12) -0.0103(9) 0.0021(10) -0.0060(10) C112 0.0259(13) 0.0317(12) 0.0165(11) -0.0080(9) -0.0004(10) -0.0078(10) C113 0.0225(12) 0.0242(12) 0.0174(12) -0.0050(9) 0.0016(10) -0.0015(9) N114 0.0241(10) 0.0299(10) 0.0167(10) -0.0090(8) 0.0074(8) -0.0037(8) C115 0.0458(16) 0.0277(14) 0.0262(14) -0.0080(10) 0.0082(12) -0.0008(12) C116 0.0475(18) 0.0388(15) 0.0277(14) -0.0122(11) 0.0004(13) 0.0034(13) C117 0.0395(16) 0.0457(15) 0.0284(14) -0.0178(11) 0.0094(12) -0.0105(12) C118 0.0560(18) 0.0291(14) 0.0293(14) -0.0074(11) 0.0154(14) -0.0076(13) C119 0.0407(16) 0.0339(14) 0.0237(14) -0.0058(11) 0.0081(12) -0.0011(12) C120 0.0361(15) 0.0288(13) 0.0256(13) -0.0092(10) 0.0114(11) -0.0016(11) N121 0.0357(13) 0.0403(12) 0.0334(12) -0.0168(10) 0.0144(10) -0.0048(10) O122 0.0414(11) 0.0368(10) 0.0646(13) -0.0244(9) 0.0170(10) -0.0106(9) O123 0.0371(11) 0.0541(12) 0.0424(12) -0.0131(10) 0.0002(10) -0.0021(10) C124 0.0383(15) 0.0333(14) 0.0228(13) -0.0079(11) 0.0096(12) -0.0011(12) C125 0.0510(17) 0.0346(14) 0.0262(14) -0.0138(11) 0.0114(13) -0.0101(12) C126 0.0432(17) 0.0530(16) 0.0238(14) -0.0151(12) 0.0071(13) -0.0108(13) C127 0.0472(18) 0.0430(16) 0.0233(14) -0.0064(12) 0.0027(13) 0.0010(13) C128 0.0446(17) 0.0309(14) 0.0287(14) -0.0068(11) 0.0062(13) 0.0010(12) C129 0.0325(14) 0.0352(14) 0.0208(12) -0.0105(10) 0.0102(11) -0.0048(11) N130 0.0352(13) 0.0358(12) 0.0288(12) -0.0122(9) 0.0131(10) -0.0043(10) O131 0.0442(12) 0.0462(12) 0.0374(11) -0.0073(9) 0.0011(10) -0.0059(9) O132 0.0483(12) 0.0345(10) 0.0566(13) -0.0209(9) 0.0129(10) -0.0074(9) C133 0.0337(15) 0.0457(15) 0.0436(16) -0.0229(12) -0.0067(13) 0.0053(12) C134 0.061(2) 0.075(2) 0.0359(17) -0.0249(15) -0.0046(16) 0.0082(18) C135 0.049(2) 0.065(2) 0.0378(18) -0.0032(16) -0.0085(16) -0.0008(17) C136 0.0351(16) 0.0397(17) 0.057(2) -0.0100(14) -0.0104(15) 0.0014(13) C137 0.0248(14) 0.0402(15) 0.0525(17) -0.0219(12) 0.0043(13) -0.0036(11) C138 0.0286(14) 0.0344(14) 0.0390(14) -0.0164(11) -0.0019(12) -0.0077(11) N139 0.0428(14) 0.0426(13) 0.0483(15) -0.0189(11) 0.0093(12) -0.0183(11) O140 0.142(2) 0.0772(13) 0.0700(14) -0.0504(11) 0.0661(15) -0.0634(14) O141 0.0584(14) 0.0379(12) 0.0753(16) -0.0111(11) 0.0144(13) -0.0086(10) C142 0.0394(16) 0.0571(17) 0.0237(14) -0.0092(12) 0.0071(12) -0.0173(13) C143 0.059(2) 0.0652(19) 0.0266(15) -0.0105(13) 0.0023(15) -0.0272(16) C144 0.0476(18) 0.065(2) 0.0411(18) 0.0060(15) -0.0177(15) -0.0258(15) C145 0.0253(15) 0.054(2) 0.065(2) 0.0099(17) -0.0060(16) -0.0047(14) C146 0.0411(17) 0.0392(17) 0.0471(19) 0.0034(14) 0.0130(15) 0.0079(14) C147 0.0352(15) 0.0327(15) 0.0277(14) -0.0013(11) -0.0010(12) 0.0018(12) N148 0.0563(16) 0.0409(14) 0.0296(13) -0.0078(10) -0.0015(12) -0.0003(12) O149 0.0588(14) 0.0670(13) 0.0553(13) -0.0296(10) -0.0086(12) -0.0130(11) O150 0.109(2) 0.0491(13) 0.0319(11) -0.0164(9) 0.0122(13) 0.0028(13) C151 0.0432(17) 0.0345(15) 0.0306(15) -0.0075(11) -0.0034(13) 0.0018(12) C152 0.0429(17) 0.0366(16) 0.0382(17) 0.0029(13) -0.0012(14) -0.0035(13) C153 0.083(2) 0.0299(16) 0.0487(19) -0.0035(13) -0.0284(18) -0.0065(16) C154 0.133(4) 0.0292(17) 0.0376(18) -0.0106(13) -0.004(2) 0.0108(19) C155 0.073(2) 0.0430(19) 0.049(2) -0.0021(15) 0.0285(18) 0.0054(17) C156 0.0371(16) 0.0345(16) 0.0511(19) -0.0011(14) -0.0020(15) -0.0017(13) N157 0.0367(16) 0.0576(19) 0.123(3) 0.0124(19) -0.0193(19) -0.0135(14) O158 0.096(2) 0.0516(15) 0.124(2) -0.0101(15) -0.0669(18) -0.0118(14) O159 0.0493(18) 0.139(3) 0.209(5) 0.008(3) 0.012(2) -0.0356(19) C160 0.0377(17) 0.071(2) 0.0317(16) -0.0169(14) 0.0076(13) -0.0110(15) C161 0.042(3) 0.036(3) 0.039(3) -0.026(2) 0.013(2) -0.011(2) C162 0.030(3) 0.024(3) 0.049(3) -0.001(2) 0.023(3) -0.009(2) C163 0.038(3) 0.043(4) 0.043(4) 0.010(3) 0.020(3) 0.019(3) C164 0.023(3) 0.031(3) 0.024(3) -0.006(2) -0.002(2) 0.002(2) C165 0.018(2) 0.019(2) 0.008(2) -0.0008(16) 0.0036(18) -0.0001(18) N166 0.035(2) 0.018(2) 0.017(2) -0.0002(16) 0.0052(18) 0.0196(18) O167 0.0205(17) 0.0330(19) 0.0146(16) 0.0011(14) -0.0035(14) 0.0076(14) O168 0.0298(19) 0.0234(17) 0.0322(19) -0.0065(14) -0.0084(16) -0.0065(14) C161' 0.109(7) 0.110(8) 0.113(8) -0.019(6) 0.071(6) -0.011(6) C162' 0.086(5) 0.142(6) 0.069(4) -0.081(4) 0.042(4) -0.063(5) C163' 0.065(5) 0.047(4) 0.025(3) -0.010(3) 0.020(3) -0.004(3) C164' 0.054(4) 0.073(4) 0.035(3) -0.030(3) 0.015(3) -0.039(3) C165' 0.136(6) 0.042(4) 0.092(5) -0.038(3) 0.094(4) -0.040(4) N166' 0.115(6) 0.090(5) 0.063(4) -0.032(4) -0.039(4) 0.013(5) O167' 0.094(4) 0.113(4) 0.109(4) -0.049(3) -0.034(4) -0.027(4) O168' 0.098(5) 0.093(4) 0.098(5) -0.013(4) -0.026(4) -0.011(4) C169 0.029(3) 0.032(3) 0.018(3) -0.011(2) -0.006(2) 0.014(2) C170 0.044(3) 0.026(3) 0.015(2) 0.007(2) 0.009(2) 0.015(2) C171 0.075(4) 0.035(3) 0.024(3) 0.007(2) 0.020(3) 0.034(3) C172 0.076(4) 0.026(3) 0.036(3) -0.013(2) 0.016(3) -0.017(3) C173 0.027(3) 0.042(3) 0.016(3) 0.003(2) 0.001(2) -0.001(2) C174 0.010(2) 0.020(2) 0.0077(19) -0.0048(16) -0.0061(16) 0.0043(17) N175 0.040(3) 0.042(3) 0.033(3) -0.011(2) 0.010(2) 0.005(2) O176 0.034(2) 0.037(2) 0.075(3) -0.003(2) -0.011(2) -0.0227(17) O177 0.0227(18) 0.032(2) 0.0175(17) 0.0083(14) -0.0056(15) 0.0066(15) C170' 0.079(6) 0.140(8) 0.075(6) -0.044(6) 0.011(5) -0.007(6) C171' 0.067(5) 0.049(4) 0.033(3) -0.015(3) -0.012(3) -0.012(4) C172' 0.116(7) 0.077(6) 0.069(5) -0.028(4) 0.040(5) 0.003(5) C173' 0.063(5) 0.092(5) 0.049(4) -0.041(4) 0.011(4) -0.020(4) C174' 0.111(7) 0.048(5) 0.060(5) -0.015(4) 0.039(5) 0.013(4) N175' 0.117(7) 0.085(5) 0.070(5) -0.036(4) 0.024(5) 0.026(5) O176' 0.104(5) 0.130(4) 0.114(5) -0.067(4) -0.005(4) -0.037(4) O177' 0.098(5) 0.089(5) 0.130(6) 0.000(4) -0.037(5) 0.008(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.369(3) . ? N1 C7 1.374(3) . ? N1 Zn49 2.068(2) . ? N2 C12 1.373(3) . ? N2 C15 1.377(3) . ? N2 Zn49 2.068(2) . ? N3 C20 1.373(3) . ? N3 C17 1.372(3) . ? N3 Zn49 2.066(2) . ? N4 C5 1.375(3) . ? N4 C22 1.380(3) . ? N4 Zn49 2.074(2) . ? C5 C6 1.395(3) . ? C5 C24 1.450(3) . ? C6 C7 1.404(3) . ? C6 C25 1.501(4) . ? C7 C8 1.446(3) . ? C8 C9 1.350(4) . ? C8 H8 0.9500 . ? C9 C10 1.445(4) . ? C9 H9 0.9500 . ? C10 C11 1.401(4) . ? C11 C12 1.402(4) . ? C11 C31 1.502(3) . ? C12 C13 1.448(4) . ? C13 C14 1.347(4) . ? C13 H13 0.9500 . ? C14 C15 1.451(3) . ? C14 H14 0.9500 . ? C15 C16 1.406(3) . ? C16 C17 1.411(3) . ? C16 C37 1.497(4) . ? C17 C18 1.440(3) . ? C18 C19 1.346(4) . ? C18 H18 0.9500 . ? C19 C20 1.449(4) . ? C19 H19 0.9500 . ? C20 C21 1.402(4) . ? C21 C22 1.409(4) . ? C21 C43 1.500(3) . ? C22 C23 1.436(4) . ? C23 C24 1.355(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.377(4) . ? C25 C26 1.392(4) . ? C26 C27 1.381(4) . ? C26 H26 0.9500 . ? C27 C28 1.368(5) . ? C27 H27 0.9500 . ? C28 C29 1.355(4) . ? C28 H28 0.9500 . ? C29 C30 1.395(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.390(4) . ? C31 C32 1.392(3) . ? C32 C33 1.380(3) . ? C32 H32 0.9500 . ? C33 C34 1.386(4) . ? C33 H33 0.9500 . ? C34 C35 1.383(4) . ? C34 H34 0.9500 . ? C35 C36 1.383(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.392(4) . ? C37 C38 1.394(4) . ? C38 C39 1.373(4) . ? C38 H38 0.9500 . ? C39 C40 1.385(4) . ? C39 H39 0.9500 . ? C40 C41 1.384(4) . ? C40 H40 0.9500 . ? C41 C42 1.380(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.386(4) . ? C43 C44 1.402(3) . ? C44 C45 1.383(3) . ? C44 H44 0.9500 . ? C45 C46 1.382(4) . ? C45 H45 0.9500 . ? C46 C47 1.377(4) . ? C46 H46 0.9500 . ? C47 C48 1.386(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N50 2.147(2) . ? N50 C55 1.335(3) . ? N50 C51 1.342(3) . ? C51 C52 1.374(4) . ? C51 H51 0.9500 . ? C52 C53 1.396(4) . ? C52 H52 0.9500 . ? C53 C54 1.389(4) . ? C53 C56 1.461(4) . ? C54 C55 1.384(4) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 N57 1.277(4) . ? C56 H56 0.9500 . ? N57 N57 1.410(4) 2_755 ? N58 C64 1.372(3) . ? N58 C67 1.375(3) . ? N58 Zn106 2.068(2) . ? N59 C69 1.365(3) . ? N59 C72 1.372(3) . ? N59 Zn106 2.076(2) . ? N60 C74 1.366(3) . ? N60 C77 1.376(3) . ? N60 Zn106 2.0712(19) . ? N61 C79 1.369(3) . ? N61 C62 1.375(3) . ? N61 Zn106 2.065(2) . ? C62 C63 1.395(4) . ? C62 C81 1.440(4) . ? C63 C64 1.407(4) . ? C63 C82 1.495(3) . ? C64 C65 1.438(4) . ? C65 C66 1.347(4) . ? C65 H65 0.9500 . ? C66 C67 1.452(3) . ? C66 H66 0.9500 . ? C67 C68 1.391(3) . ? C68 C69 1.406(3) . ? C68 C88 1.500(4) . ? C69 C70 1.446(3) . ? C70 C71 1.350(3) . ? C70 H70 0.9500 . ? C71 C72 1.444(4) . ? C71 H71 0.9500 . ? C72 C73 1.407(3) . ? C73 C74 1.405(4) . ? C73 C94 1.494(3) . ? C74 C75 1.441(3) . ? C75 C76 1.350(4) . ? C75 H75 0.9500 . ? C76 C77 1.453(3) . ? C76 H76 0.9500 . ? C77 C78 1.405(3) . ? C78 C79 1.399(3) . ? C78 C100 1.493(4) . ? C79 C80 1.449(3) . ? C80 C81 1.346(3) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 C83 1.386(4) . ? C82 C87 1.386(4) . ? C83 C84 1.399(4) . ? C83 H83 0.9500 . ? C84 C85 1.378(5) . ? C84 H84 0.9500 . ? C85 C86 1.367(5) . ? C85 H85 0.9500 . ? C86 C87 1.386(4) . ? C86 H86 0.9500 . ? C87 H87 0.9500 . ? C88 C89 1.390(4) . ? C88 C93 1.397(4) . ? C89 C90 1.388(4) . ? C89 H89 0.9500 . ? C90 C91 1.382(4) . ? C90 H90 0.9500 . ? C91 C92 1.375(4) . ? C91 H91 0.9500 . ? C92 C93 1.380(4) . ? C92 H92 0.9500 . ? C93 H93 0.9500 . ? C94 C95 1.389(3) . ? C94 C99 1.393(4) . ? C95 C96 1.381(3) . ? C95 H95 0.9500 . ? C96 C97 1.379(4) . ? C96 H96 0.9500 . ? C97 C98 1.387(4) . ? C97 H97 0.9500 . ? C98 C99 1.386(3) . ? C98 H98 0.9500 . ? C99 H99 0.9500 . ? C100 C105 1.390(4) . ? C100 C101 1.394(4) . ? C101 C102 1.384(4) . ? C101 H101 0.9500 . ? C102 C103 1.378(4) . ? C102 H102 0.9500 . ? C103 C104 1.382(4) . ? C103 H103 0.9500 . ? C104 C105 1.389(4) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? Zn106 N107 2.164(2) . ? N107 C112 1.340(3) . ? N107 C108 1.344(3) . ? C108 C109 1.384(3) . ? C108 H108 0.9500 . ? C109 C110 1.391(3) . ? C109 H109 0.9500 . ? C110 C111 1.385(4) . ? C110 C113 1.470(3) . ? C111 C112 1.385(4) . ? C111 H111 0.9500 . ? C112 H112 0.9500 . ? C113 N114 1.277(3) . ? C113 H113 0.9500 . ? N114 N114 1.420(4) 2_665 ? C115 C116 1.382(5) . ? C115 C120 1.389(4) . ? C115 H115 0.9500 . ? C116 C117 1.388(4) . ? C116 H116 0.9500 . ? C117 C118 1.386(4) . ? C117 H117 0.9500 . ? C118 C119 1.372(5) . ? C118 H118 0.9500 . ? C119 C120 1.385(4) . ? C119 H119 0.9500 . ? C120 N121 1.464(4) . ? N121 O123 1.224(3) . ? N121 O122 1.236(3) . ? C124 C125 1.379(4) . ? C124 C129 1.390(4) . ? C124 H124 0.9500 . ? C125 C126 1.386(4) . ? C125 H125 0.9500 . ? C126 C127 1.381(4) . ? C126 H126 0.9500 . ? C127 C128 1.383(5) . ? C127 H127 0.9500 . ? C128 C129 1.380(4) . ? C128 H128 0.9500 . ? C129 N130 1.468(4) . ? N130 O132 1.227(3) . ? N130 O131 1.228(3) . ? C133 C138 1.390(4) . ? C133 C134 1.395(4) . ? C133 H133 0.9500 . ? C134 C135 1.376(5) . ? C134 H134 0.9500 . ? C135 C136 1.375(5) . ? C135 H135 0.9500 . ? C136 C137 1.379(4) . ? C136 H136 0.9500 . ? C137 C138 1.365(4) . ? C137 H137 0.9500 . ? C138 N139 1.476(4) . ? N139 O141 1.208(3) . ? N139 O140 1.216(4) . ? C142 C143 1.373(5) . ? C142 C147 1.377(4) . ? C142 H142 0.9500 . ? C143 C144 1.386(5) . ? C143 H143 0.9500 . ? C144 C145 1.381(5) . ? C144 H144 0.9500 . ? C145 C146 1.368(5) . ? C145 H145 0.9500 . ? C146 C147 1.380(4) . ? C146 H146 0.9500 . ? C147 N148 1.467(4) . ? N148 O149 1.219(4) . ? N148 O150 1.227(3) . ? C151 C152 1.379(5) . ? C151 C156 1.379(4) . ? C151 H151 0.9500 . ? C152 C153 1.347(5) . ? C152 H152 0.9500 . ? C153 C154 1.382(6) . ? C153 H153 0.9500 . ? C154 C155 1.364(6) . ? C154 H154 0.9500 . ? C155 C156 1.379(5) . ? C155 H155 0.9500 . ? C156 N157 1.468(5) . ? N157 O158 1.226(5) . ? N157 O159 1.229(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 N1 C7 106.7(2) . . ? C10 N1 Zn49 126.43(17) . . ? C7 N1 Zn49 126.73(15) . . ? C12 N2 C15 106.8(2) . . ? C12 N2 Zn49 126.01(17) . . ? C15 N2 Zn49 126.66(15) . . ? C20 N3 C17 106.9(2) . . ? C20 N3 Zn49 125.85(17) . . ? C17 N3 Zn49 126.88(15) . . ? C5 N4 C22 107.0(2) . . ? C5 N4 Zn49 126.59(16) . . ? C22 N4 Zn49 126.23(17) . . ? N4 C5 C6 126.0(2) . . ? N4 C5 C24 109.0(2) . . ? C6 C5 C24 125.0(2) . . ? C5 C6 C7 125.2(2) . . ? C5 C6 C25 118.4(2) . . ? C7 C6 C25 116.5(2) . . ? N1 C7 C6 125.8(2) . . ? N1 C7 C8 109.4(2) . . ? C6 C7 C8 124.7(2) . . ? C9 C8 C7 107.2(2) . . ? C9 C8 H8 126.4 . . ? C7 C8 H8 126.4 . . ? C8 C9 C10 107.0(2) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? N1 C10 C11 125.5(2) . . ? N1 C10 C9 109.7(2) . . ? C11 C10 C9 124.7(2) . . ? C10 C11 C12 125.8(2) . . ? C10 C11 C31 117.7(2) . . ? C12 C11 C31 116.5(2) . . ? N2 C12 C11 125.7(2) . . ? N2 C12 C13 109.4(2) . . ? C11 C12 C13 124.9(2) . . ? C14 C13 C12 107.5(2) . . ? C14 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? C13 C14 C15 107.0(2) . . ? C13 C14 H14 126.5 . . ? C15 C14 H14 126.5 . . ? N2 C15 C16 125.6(2) . . ? N2 C15 C14 109.3(2) . . ? C16 C15 C14 125.0(2) . . ? C15 C16 C17 125.3(2) . . ? C15 C16 C37 117.1(2) . . ? C17 C16 C37 117.5(2) . . ? N3 C17 C16 125.5(2) . . ? N3 C17 C18 109.4(2) . . ? C16 C17 C18 125.1(2) . . ? C19 C18 C17 107.5(2) . . ? C19 C18 H18 126.2 . . ? C17 C18 H18 126.2 . . ? C18 C19 C20 107.1(2) . . ? C18 C19 H19 126.5 . . ? C20 C19 H19 126.5 . . ? N3 C20 C21 125.9(2) . . ? N3 C20 C19 109.1(2) . . ? C21 C20 C19 125.0(2) . . ? C20 C21 C22 126.0(2) . . ? C20 C21 C43 117.5(2) . . ? C22 C21 C43 116.5(2) . . ? N4 C22 C21 125.0(2) . . ? N4 C22 C23 109.3(2) . . ? C21 C22 C23 125.6(2) . . ? C24 C23 C22 107.5(2) . . ? C24 C23 H23 126.3 . . ? C22 C23 H23 126.3 . . ? C23 C24 C5 107.2(2) . . ? C23 C24 H24 126.4 . . ? C5 C24 H24 126.4 . . ? C30 C25 C26 118.4(3) . . ? C30 C25 C6 121.0(2) . . ? C26 C25 C6 120.6(3) . . ? C27 C26 C25 120.5(3) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C28 C27 C26 120.4(3) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C27 119.8(3) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 120.8(3) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C25 C30 C29 120.2(3) . . ? C25 C30 H30 119.9 . . ? C29 C30 H30 119.9 . . ? C36 C31 C32 118.0(2) . . ? C36 C31 C11 121.4(2) . . ? C32 C31 C11 120.7(2) . . ? C33 C32 C31 121.4(2) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 119.8(2) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119.5(2) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C36 C35 C34 120.4(3) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C31 120.9(2) . . ? C35 C36 H36 119.6 . . ? C31 C36 H36 119.6 . . ? C42 C37 C38 118.4(2) . . ? C42 C37 C16 121.6(2) . . ? C38 C37 C16 120.0(2) . . ? C39 C38 C37 121.0(2) . . ? C39 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C38 C39 C40 120.3(3) . . ? C38 C39 H39 119.8 . . ? C40 C39 H39 119.8 . . ? C41 C40 C39 119.1(3) . . ? C41 C40 H40 120.4 . . ? C39 C40 H40 120.4 . . ? C42 C41 C40 120.8(3) . . ? C42 C41 H41 119.6 . . ? C40 C41 H41 119.6 . . ? C41 C42 C37 120.3(3) . . ? C41 C42 H42 119.8 . . ? C37 C42 H42 119.8 . . ? C48 C43 C44 117.9(2) . . ? C48 C43 C21 123.0(2) . . ? C44 C43 C21 119.1(2) . . ? C45 C44 C43 120.7(3) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C46 C45 C44 120.5(2) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C47 C46 C45 119.4(2) . . ? C47 C46 H46 120.3 . . ? C45 C46 H46 120.3 . . ? C46 C47 C48 120.4(3) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C43 C48 C47 121.2(2) . . ? C43 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? N3 Zn49 N2 88.83(8) . . ? N3 Zn49 N1 166.23(8) . . ? N2 Zn49 N1 89.11(8) . . ? N3 Zn49 N4 89.42(8) . . ? N2 Zn49 N4 163.09(8) . . ? N1 Zn49 N4 88.61(8) . . ? N3 Zn49 N50 96.29(8) . . ? N2 Zn49 N50 98.04(8) . . ? N1 Zn49 N50 97.48(8) . . ? N4 Zn49 N50 98.88(8) . . ? C55 N50 C51 117.9(2) . . ? C55 N50 Zn49 121.96(18) . . ? C51 N50 Zn49 120.10(17) . . ? N50 C51 C52 123.1(2) . . ? N50 C51 H51 118.5 . . ? C52 C51 H51 118.5 . . ? C51 C52 C53 119.0(2) . . ? C51 C52 H52 120.5 . . ? C53 C52 H52 120.5 . . ? C54 C53 C52 118.0(2) . . ? C54 C53 C56 120.2(2) . . ? C52 C53 C56 121.8(2) . . ? C55 C54 C53 119.1(3) . . ? C55 C54 H54 120.5 . . ? C53 C54 H54 120.5 . . ? N50 C55 C54 122.9(3) . . ? N50 C55 H55 118.6 . . ? C54 C55 H55 118.6 . . ? N57 C56 C53 119.9(3) . . ? N57 C56 H56 120.1 . . ? C53 C56 H56 120.1 . . ? C56 N57 N57 111.8(3) . 2_755 ? C64 N58 C67 107.1(2) . . ? C64 N58 Zn106 125.91(17) . . ? C67 N58 Zn106 127.01(15) . . ? C69 N59 C72 107.0(2) . . ? C69 N59 Zn106 126.86(15) . . ? C72 N59 Zn106 126.11(17) . . ? C74 N60 C77 106.89(19) . . ? C74 N60 Zn106 126.18(17) . . ? C77 N60 Zn106 126.12(14) . . ? C79 N61 C62 107.1(2) . . ? C79 N61 Zn106 126.84(15) . . ? C62 N61 Zn106 125.90(17) . . ? N61 C62 C63 125.6(2) . . ? N61 C62 C81 109.1(2) . . ? C63 C62 C81 125.3(2) . . ? C62 C63 C64 126.0(2) . . ? C62 C63 C82 117.2(2) . . ? C64 C63 C82 116.8(2) . . ? N58 C64 C63 125.5(2) . . ? N58 C64 C65 109.3(2) . . ? C63 C64 C65 125.1(2) . . ? C66 C65 C64 107.6(2) . . ? C66 C65 H65 126.2 . . ? C64 C65 H65 126.2 . . ? C65 C66 C67 107.1(2) . . ? C65 C66 H66 126.4 . . ? C67 C66 H66 126.5 . . ? N58 C67 C68 126.1(2) . . ? N58 C67 C66 108.9(2) . . ? C68 C67 C66 125.0(2) . . ? C67 C68 C69 125.1(2) . . ? C67 C68 C88 118.7(2) . . ? C69 C68 C88 116.2(2) . . ? N59 C69 C68 125.9(2) . . ? N59 C69 C70 109.4(2) . . ? C68 C69 C70 124.6(2) . . ? C71 C70 C69 107.2(2) . . ? C71 C70 H70 126.4 . . ? C69 C70 H70 126.4 . . ? C70 C71 C72 107.0(2) . . ? C70 C71 H71 126.5 . . ? C72 C71 H71 126.5 . . ? N59 C72 C73 125.7(2) . . ? N59 C72 C71 109.4(2) . . ? C73 C72 C71 124.9(2) . . ? C74 C73 C72 125.5(2) . . ? C74 C73 C94 116.6(2) . . ? C72 C73 C94 117.8(2) . . ? N60 C74 C73 125.9(2) . . ? N60 C74 C75 109.7(2) . . ? C73 C74 C75 124.4(2) . . ? C76 C75 C74 107.5(2) . . ? C76 C75 H75 126.3 . . ? C74 C75 H75 126.3 . . ? C75 C76 C77 106.8(2) . . ? C75 C76 H76 126.6 . . ? C77 C76 H76 126.6 . . ? N60 C77 C78 125.9(2) . . ? N60 C77 C76 109.2(2) . . ? C78 C77 C76 124.9(2) . . ? C79 C78 C77 124.9(2) . . ? C79 C78 C100 117.2(2) . . ? C77 C78 C100 117.8(2) . . ? N61 C79 C78 126.0(2) . . ? N61 C79 C80 109.1(2) . . ? C78 C79 C80 124.9(2) . . ? C81 C80 C79 107.2(2) . . ? C81 C80 H80 126.4 . . ? C79 C80 H80 126.4 . . ? C80 C81 C62 107.5(2) . . ? C80 C81 H81 126.2 . . ? C62 C81 H81 126.2 . . ? C83 C82 C87 118.0(2) . . ? C83 C82 C63 122.5(2) . . ? C87 C82 C63 119.5(3) . . ? C82 C83 C84 120.2(3) . . ? C82 C83 H83 119.9 . . ? C84 C83 H83 119.9 . . ? C85 C84 C83 120.9(3) . . ? C85 C84 H84 119.6 . . ? C83 C84 H84 119.6 . . ? C86 C85 C84 118.9(3) . . ? C86 C85 H85 120.5 . . ? C84 C85 H85 120.5 . . ? C85 C86 C87 120.6(3) . . ? C85 C86 H86 119.7 . . ? C87 C86 H86 119.7 . . ? C86 C87 C82 121.3(3) . . ? C86 C87 H87 119.4 . . ? C82 C87 H87 119.4 . . ? C89 C88 C93 117.8(2) . . ? C89 C88 C68 120.7(2) . . ? C93 C88 C68 121.4(2) . . ? C90 C89 C88 120.6(3) . . ? C90 C89 H89 119.7 . . ? C88 C89 H89 119.7 . . ? C91 C90 C89 120.7(3) . . ? C91 C90 H90 119.6 . . ? C89 C90 H90 119.6 . . ? C92 C91 C90 119.1(3) . . ? C92 C91 H91 120.5 . . ? C90 C91 H91 120.5 . . ? C91 C92 C93 120.6(3) . . ? C91 C92 H92 119.7 . . ? C93 C92 H92 119.7 . . ? C92 C93 C88 121.1(3) . . ? C92 C93 H93 119.4 . . ? C88 C93 H93 119.4 . . ? C95 C94 C99 117.8(2) . . ? C95 C94 C73 120.6(2) . . ? C99 C94 C73 121.6(2) . . ? C96 C95 C94 121.4(3) . . ? C96 C95 H95 119.3 . . ? C94 C95 H95 119.3 . . ? C97 C96 C95 120.2(2) . . ? C97 C96 H96 119.9 . . ? C95 C96 H96 119.9 . . ? C96 C97 C98 119.5(2) . . ? C96 C97 H97 120.2 . . ? C98 C97 H97 120.2 . . ? C99 C98 C97 119.9(3) . . ? C99 C98 H98 120.1 . . ? C97 C98 H98 120.1 . . ? C98 C99 C94 121.2(2) . . ? C98 C99 H99 119.4 . . ? C94 C99 H99 119.4 . . ? C105 C100 C101 118.4(3) . . ? C105 C100 C78 120.8(2) . . ? C101 C100 C78 120.8(2) . . ? C102 C101 C100 120.9(2) . . ? C102 C101 H101 119.5 . . ? C100 C101 H101 119.5 . . ? C103 C102 C101 120.4(3) . . ? C103 C102 H102 119.8 . . ? C101 C102 H102 119.8 . . ? C102 C103 C104 119.2(3) . . ? C102 C103 H103 120.4 . . ? C104 C103 H103 120.4 . . ? C103 C104 C105 120.9(3) . . ? C103 C104 H104 119.6 . . ? C105 C104 H104 119.6 . . ? C104 C105 C100 120.2(3) . . ? C104 C105 H105 119.9 . . ? C100 C105 H105 119.9 . . ? N61 Zn106 N58 89.48(8) . . ? N61 Zn106 N60 88.65(8) . . ? N58 Zn106 N60 162.56(8) . . ? N61 Zn106 N59 165.61(8) . . ? N58 Zn106 N59 88.50(8) . . ? N60 Zn106 N59 89.02(8) . . ? N61 Zn106 N107 98.37(8) . . ? N58 Zn106 N107 99.24(8) . . ? N60 Zn106 N107 98.19(7) . . ? N59 Zn106 N107 96.02(8) . . ? C112 N107 C108 118.4(2) . . ? C112 N107 Zn106 122.43(17) . . ? C108 N107 Zn106 118.74(16) . . ? N107 C108 C109 122.7(2) . . ? N107 C108 H108 118.6 . . ? C109 C108 H108 118.6 . . ? C108 C109 C110 118.9(2) . . ? C108 C109 H109 120.6 . . ? C110 C109 H109 120.6 . . ? C111 C110 C109 118.2(2) . . ? C111 C110 C113 119.4(2) . . ? C109 C110 C113 122.4(2) . . ? C112 C111 C110 119.7(2) . . ? C112 C111 H111 120.1 . . ? C110 C111 H111 120.1 . . ? N107 C112 C111 122.0(2) . . ? N107 C112 H112 119.0 . . ? C111 C112 H112 119.0 . . ? N114 C113 C110 120.6(2) . . ? N114 C113 H113 119.7 . . ? C110 C113 H113 119.7 . . ? C113 N114 N114 111.6(3) . 2_665 ? C116 C115 C120 118.8(3) . . ? C116 C115 H115 120.6 . . ? C120 C115 H115 120.6 . . ? C115 C116 C117 120.0(3) . . ? C115 C116 H116 120.0 . . ? C117 C116 H116 120.0 . . ? C118 C117 C116 120.0(3) . . ? C118 C117 H117 120.0 . . ? C116 C117 H117 120.0 . . ? C119 C118 C117 120.9(3) . . ? C119 C118 H118 119.6 . . ? C117 C118 H118 119.6 . . ? C118 C119 C120 118.6(3) . . ? C118 C119 H119 120.7 . . ? C120 C119 H119 120.7 . . ? C119 C120 C115 121.7(3) . . ? C119 C120 N121 119.0(2) . . ? C115 C120 N121 119.3(2) . . ? O123 N121 O122 124.1(3) . . ? O123 N121 C120 118.1(2) . . ? O122 N121 C120 117.9(2) . . ? C125 C124 C129 117.8(3) . . ? C125 C124 H124 121.1 . . ? C129 C124 H124 121.1 . . ? C124 C125 C126 120.8(3) . . ? C124 C125 H125 119.6 . . ? C126 C125 H125 119.6 . . ? C127 C126 C125 120.4(3) . . ? C127 C126 H126 119.8 . . ? C125 C126 H126 119.8 . . ? C126 C127 C128 119.8(3) . . ? C126 C127 H127 120.1 . . ? C128 C127 H127 120.1 . . ? C129 C128 C127 119.0(3) . . ? C129 C128 H128 120.5 . . ? C127 C128 H128 120.5 . . ? C128 C129 C124 122.2(3) . . ? C128 C129 N130 119.1(3) . . ? C124 C129 N130 118.7(2) . . ? O132 N130 O131 123.4(3) . . ? O132 N130 C129 118.5(2) . . ? O131 N130 C129 118.1(2) . . ? C138 C133 C134 116.6(3) . . ? C138 C133 H133 121.7 . . ? C134 C133 H133 121.7 . . ? C135 C134 C133 120.7(3) . . ? C135 C134 H134 119.7 . . ? C133 C134 H134 119.6 . . ? C134 C135 C136 120.9(3) . . ? C134 C135 H135 119.5 . . ? C136 C135 H135 119.6 . . ? C135 C136 C137 119.6(3) . . ? C135 C136 H136 120.2 . . ? C137 C136 H136 120.2 . . ? C138 C137 C136 119.1(3) . . ? C138 C137 H137 120.5 . . ? C136 C137 H137 120.5 . . ? C137 C138 C133 123.1(3) . . ? C137 C138 N139 119.1(3) . . ? C133 C138 N139 117.8(2) . . ? O141 N139 O140 124.8(3) . . ? O141 N139 C138 118.5(3) . . ? O140 N139 C138 116.7(2) . . ? C143 C142 C147 118.1(3) . . ? C143 C142 H142 121.0 . . ? C147 C142 H142 121.0 . . ? C142 C143 C144 121.1(3) . . ? C142 C143 H143 119.4 . . ? C144 C143 H143 119.4 . . ? C145 C144 C143 119.1(3) . . ? C145 C144 H144 120.4 . . ? C143 C144 H144 120.4 . . ? C146 C145 C144 120.9(3) . . ? C146 C145 H145 119.6 . . ? C144 C145 H145 119.6 . . ? C145 C146 C147 118.6(3) . . ? C145 C146 H146 120.7 . . ? C147 C146 H146 120.7 . . ? C142 C147 C146 122.2(3) . . ? C142 C147 N148 119.1(3) . . ? C146 C147 N148 118.7(3) . . ? O149 N148 O150 123.5(3) . . ? O149 N148 C147 118.3(3) . . ? O150 N148 C147 118.1(3) . . ? C152 C151 C156 117.6(3) . . ? C152 C151 H151 121.2 . . ? C156 C151 H151 121.2 . . ? C153 C152 C151 121.7(3) . . ? C153 C152 H152 119.1 . . ? C151 C152 H152 119.1 . . ? C152 C153 C154 119.7(4) . . ? C152 C153 H153 120.2 . . ? C154 C153 H153 120.2 . . ? C155 C154 C153 120.7(4) . . ? C155 C154 H154 119.7 . . ? C153 C154 H154 119.7 . . ? C154 C155 C156 118.6(4) . . ? C154 C155 H155 120.7 . . ? C156 C155 H155 120.7 . . ? C151 C156 C155 121.7(3) . . ? C151 C156 N157 117.6(3) . . ? C155 C156 N157 120.7(3) . . ? O158 N157 O159 125.2(4) . . ? O158 N157 C156 119.2(3) . . ? O159 N157 C156 115.6(5) . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 25.36 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.525 _refine_diff_density_min -0.882 _refine_diff_density_rms 0.074 #===END====== data_Compound-10 _database_code_CSD 165277 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H45 N8 O4 Zn' _chemical_formula_weight 1043.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.88100(10) _cell_length_b 11.71700(10) _cell_length_c 20.7040(3) _cell_angle_alpha 96.5750(6) _cell_angle_beta 91.7530(6) _cell_angle_gamma 107.3800(7) _cell_volume 2496.68(5) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 11606 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.39 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'violet' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.388 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1082 _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8092 _exptl_absorpt_correction_T_max 0.8742 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11606 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0582 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 28.39 _reflns_number_total 11606 _reflns_number_gt 9136 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.3321P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11606 _refine_ls_number_parameters 685 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0630 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1075 _refine_ls_wR_factor_gt 0.0970 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 N1 N 0.14235(15) 0.26728(14) 0.72908(7) 0.0138(3) Uani 1 1 d . . . N2 N 0.38921(15) 0.29290(14) 0.79480(7) 0.0141(3) Uani 1 1 d . . . N3 N 0.28835(15) 0.05550(14) 0.83507(7) 0.0136(3) Uani 1 1 d . . . N4 N 0.03693(15) 0.03599(14) 0.77711(8) 0.0145(3) Uani 1 1 d . . . C5 C -0.07264(18) 0.04026(17) 0.74377(9) 0.0144(4) Uani 1 1 d . . . C6 C -0.08260(17) 0.13425(17) 0.70915(9) 0.0143(4) Uani 1 1 d . . . C7 C 0.01778(18) 0.23957(17) 0.70318(9) 0.0145(4) Uani 1 1 d . . . C8 C 0.00490(19) 0.33594(17) 0.66829(9) 0.0167(4) Uani 1 1 d . . . H8 H -0.0711 0.3388 0.6456 0.020 Uiso 1 1 calc R . . C9 C 0.12197(19) 0.42141(18) 0.67412(9) 0.0173(4) Uani 1 1 d . . . H9 H 0.1435 0.4956 0.6564 0.021 Uiso 1 1 calc R . . C10 C 0.20789(18) 0.37802(16) 0.71260(9) 0.0137(4) Uani 1 1 d . . . C11 C 0.33703(18) 0.44237(17) 0.73223(9) 0.0148(4) Uani 1 1 d . . . C12 C 0.41965(17) 0.40134(17) 0.77086(9) 0.0141(4) Uani 1 1 d . . . C13 C 0.55340(18) 0.46887(18) 0.79034(9) 0.0173(4) Uani 1 1 d . . . H13 H 0.5988 0.5467 0.7800 0.021 Uiso 1 1 calc R . . C14 C 0.60102(19) 0.39969(17) 0.82601(9) 0.0177(4) Uani 1 1 d . . . H14 H 0.6864 0.4197 0.8453 0.021 Uiso 1 1 calc R . . C15 C 0.49766(18) 0.28986(17) 0.82925(9) 0.0153(4) Uani 1 1 d . . . C16 C 0.50916(17) 0.19440(17) 0.86211(9) 0.0142(4) Uani 1 1 d . . . C17 C 0.41037(18) 0.08674(17) 0.86502(9) 0.0144(4) Uani 1 1 d . . . C18 C 0.42097(18) -0.00813(17) 0.90181(9) 0.0166(4) Uani 1 1 d . . . H18 H 0.4946 -0.0086 0.9275 0.020 Uiso 1 1 calc R . . C19 C 0.30612(18) -0.09610(17) 0.89267(9) 0.0168(4) Uani 1 1 d . . . H19 H 0.2844 -0.1704 0.9103 0.020 Uiso 1 1 calc R . . C20 C 0.22288(18) -0.05580(17) 0.85112(9) 0.0147(4) Uani 1 1 d . . . C21 C 0.09252(18) -0.11975(16) 0.83265(9) 0.0145(4) Uani 1 1 d . . . C22 C 0.00629(18) -0.07395(17) 0.79959(9) 0.0144(4) Uani 1 1 d . . . C23 C -0.12840(19) -0.13916(18) 0.78166(9) 0.0182(4) Uani 1 1 d . . . H23 H -0.1742 -0.2169 0.7919 0.022 Uiso 1 1 calc R . . C24 C -0.17649(19) -0.06818(18) 0.74753(10) 0.0187(4) Uani 1 1 d . . . H24 H -0.2626 -0.0866 0.7295 0.022 Uiso 1 1 calc R . . C25 C -0.21045(18) 0.11956(17) 0.67429(9) 0.0159(4) Uani 1 1 d . . . C26 C -0.29901(19) 0.17163(18) 0.70210(10) 0.0191(4) Uani 1 1 d . . . H26 H -0.2784 0.2177 0.7440 0.023 Uiso 1 1 calc R . . C27 C -0.41753(19) 0.15709(19) 0.66935(10) 0.0224(4) Uani 1 1 d . . . H27 H -0.4778 0.1918 0.6893 0.027 Uiso 1 1 calc R . . C28 C -0.4473(2) 0.0921(2) 0.60787(10) 0.0251(5) Uani 1 1 d . . . H28 H -0.5276 0.0830 0.5852 0.030 Uiso 1 1 calc R . . C29 C -0.3598(2) 0.0404(2) 0.57940(10) 0.0286(5) Uani 1 1 d . . . H29 H -0.3802 -0.0041 0.5371 0.034 Uiso 1 1 calc R . . C30 C -0.2421(2) 0.0534(2) 0.61249(10) 0.0233(4) Uani 1 1 d . . . H30 H -0.1830 0.0169 0.5928 0.028 Uiso 1 1 calc R . . C31 C 0.38975(18) 0.56609(17) 0.71343(9) 0.0160(4) Uani 1 1 d . . . C32 C 0.41482(18) 0.66637(18) 0.76127(10) 0.0195(4) Uani 1 1 d . . . H32 H 0.3969 0.6550 0.8051 0.023 Uiso 1 1 calc R . . C33 C 0.4656(2) 0.78225(19) 0.74508(11) 0.0255(5) Uani 1 1 d . . . H33 H 0.4828 0.8498 0.7779 0.031 Uiso 1 1 calc R . . C34 C 0.49136(19) 0.79946(19) 0.68128(12) 0.0272(5) Uani 1 1 d . . . H34 H 0.5266 0.8787 0.6703 0.033 Uiso 1 1 calc R . . C35 C 0.4657(2) 0.7013(2) 0.63358(11) 0.0279(5) Uani 1 1 d . . . H35 H 0.4828 0.7133 0.5897 0.033 Uiso 1 1 calc R . . C36 C 0.4151(2) 0.58480(19) 0.64950(10) 0.0224(4) Uani 1 1 d . . . H36 H 0.3978 0.5177 0.6164 0.027 Uiso 1 1 calc R . . C37 C 0.63725(18) 0.20928(17) 0.89633(9) 0.0151(4) Uani 1 1 d . . . C38 C 0.68087(18) 0.29039(18) 0.95299(9) 0.0172(4) Uani 1 1 d . . . H38 H 0.6280 0.3360 0.9707 0.021 Uiso 1 1 calc R . . C39 C 0.80072(19) 0.30514(18) 0.98377(9) 0.0196(4) Uani 1 1 d . . . H39 H 0.8290 0.3598 1.0227 0.024 Uiso 1 1 calc R . . C40 C 0.87942(19) 0.24001(19) 0.95770(10) 0.0213(4) Uani 1 1 d . . . H40 H 0.9619 0.2508 0.9785 0.026 Uiso 1 1 calc R . . C41 C 0.83743(19) 0.15925(19) 0.90129(10) 0.0214(4) Uani 1 1 d . . . H41 H 0.8914 0.1152 0.8832 0.026 Uiso 1 1 calc R . . C42 C 0.71604(19) 0.14290(18) 0.87126(9) 0.0185(4) Uani 1 1 d . . . H42 H 0.6866 0.0859 0.8333 0.022 Uiso 1 1 calc R . . C43 C 0.04634(18) -0.24765(17) 0.84650(9) 0.0147(4) Uani 1 1 d . . . C44 C 0.10259(19) -0.33082(18) 0.81672(9) 0.0188(4) Uani 1 1 d . . . H44 H 0.1683 -0.3055 0.7876 0.023 Uiso 1 1 calc R . . C45 C 0.0642(2) -0.44982(18) 0.82891(10) 0.0208(4) Uani 1 1 d . . . H45 H 0.1041 -0.5051 0.8085 0.025 Uiso 1 1 calc R . . C46 C -0.03231(19) -0.48820(17) 0.87086(9) 0.0191(4) Uani 1 1 d . . . H46 H -0.0587 -0.5697 0.8794 0.023 Uiso 1 1 calc R . . C47 C -0.09011(19) -0.40689(18) 0.90036(9) 0.0190(4) Uani 1 1 d . . . H47 H -0.1565 -0.4330 0.9290 0.023 Uiso 1 1 calc R . . C48 C -0.05154(18) -0.28757(18) 0.88836(9) 0.0169(4) Uani 1 1 d . . . H48 H -0.0919 -0.2327 0.9087 0.020 Uiso 1 1 calc R . . Zn49 Zn 0.22121(2) 0.153313(19) 0.772285(10) 0.01314(7) Uani 1 1 d . . . N50 N 0.24111(15) 0.04836(14) 0.68032(8) 0.0164(3) Uani 1 1 d . . . C51 C 0.25275(19) -0.06148(18) 0.68540(10) 0.0181(4) Uani 1 1 d . . . H51 H 0.2911 -0.0737 0.7248 0.022 Uiso 1 1 calc R . . C52 C 0.21193(19) -0.15709(18) 0.63638(10) 0.0192(4) Uani 1 1 d . . . H52 H 0.2207 -0.2335 0.6424 0.023 Uiso 1 1 calc R . . C53 C 0.15766(19) -0.13998(18) 0.57795(9) 0.0179(4) Uani 1 1 d . . . C54 C 0.1517(2) -0.02509(18) 0.57096(10) 0.0207(4) Uani 1 1 d . . . H54 H 0.1193 -0.0092 0.5310 0.025 Uiso 1 1 calc R . . C55 C 0.19357(19) 0.06589(18) 0.62291(9) 0.0180(4) Uani 1 1 d . . . H55 H 0.1884 0.1439 0.6177 0.022 Uiso 1 1 calc R . . C56 C 0.1021(2) -0.24255(18) 0.52637(10) 0.0204(4) Uani 1 1 d . . . H56 H 0.0662 -0.2294 0.4865 0.025 Uiso 1 1 calc R . . N57 N 0.10205(17) -0.34752(15) 0.53484(8) 0.0213(4) Uani 1 1 d . . . C58 C 0.0366(2) -0.44610(18) 0.48431(10) 0.0221(4) Uani 1 1 d . . . H58A H 0.1007 -0.4675 0.4563 0.027 Uiso 1 1 calc R . . H58B H -0.0238 -0.4209 0.4566 0.027 Uiso 1 1 calc R . . C59 C 0.2000(2) 0.1737(2) 0.96281(11) 0.0260(5) Uani 1 1 d . . . H59 H 0.1372 0.1426 0.9272 0.031 Uiso 1 1 calc R . . C60 C 0.2185(2) 0.1000(2) 1.00759(12) 0.0343(6) Uani 1 1 d . . . H60 H 0.1689 0.0173 1.0027 0.041 Uiso 1 1 calc R . . C61 C 0.3098(3) 0.1476(3) 1.05941(13) 0.0402(6) Uani 1 1 d . . . H61 H 0.3223 0.0971 1.0901 0.048 Uiso 1 1 calc R . . C62 C 0.3830(2) 0.2681(3) 1.06700(12) 0.0396(6) Uani 1 1 d . . . H62 H 0.4448 0.2996 1.1030 0.047 Uiso 1 1 calc R . . C63 C 0.3667(2) 0.3426(2) 1.02250(11) 0.0315(5) Uani 1 1 d . . . H63 H 0.4170 0.4251 1.0271 0.038 Uiso 1 1 calc R . . C64 C 0.2748(2) 0.2933(2) 0.97098(10) 0.0231(4) Uani 1 1 d . . . N65 N 0.25462(18) 0.37193(17) 0.92395(9) 0.0251(4) Uani 1 1 d . . . O66 O 0.16424(16) 0.33046(16) 0.88261(7) 0.0326(4) Uani 1 1 d . . . O67 O 0.32938(19) 0.47532(15) 0.92785(9) 0.0414(4) Uani 1 1 d . . . C68 C -0.3392(2) -0.4820(2) 0.55647(14) 0.0366(6) Uani 1 1 d . . . H68 H -0.3959 -0.5082 0.5182 0.044 Uiso 1 1 calc R . . C69 C -0.3385(3) -0.5584(2) 0.60221(15) 0.0419(7) Uani 1 1 d . . . H69 H -0.3955 -0.6385 0.5958 0.050 Uiso 1 1 calc R . . C70 C -0.2557(3) -0.5192(2) 0.65706(13) 0.0414(7) Uani 1 1 d . . . H70 H -0.2566 -0.5725 0.6885 0.050 Uiso 1 1 calc R . . C71 C -0.1709(3) -0.4030(2) 0.66730(12) 0.0402(6) Uani 1 1 d . . . H71 H -0.1133 -0.3774 0.7052 0.048 Uiso 1 1 calc R . . C72 C -0.1701(2) -0.3239(2) 0.62208(11) 0.0315(5) Uani 1 1 d . . . H72 H -0.1130 -0.2438 0.6284 0.038 Uiso 1 1 calc R . . C73 C -0.2548(2) -0.3655(2) 0.56779(11) 0.0263(5) Uani 1 1 d . . . N74 N -0.2571(2) -0.28373(18) 0.51957(10) 0.0335(5) Uani 1 1 d . . . O75 O -0.17041(19) -0.18762(15) 0.52416(9) 0.0437(5) Uani 1 1 d . . . O76 O -0.3458(2) -0.31434(19) 0.47679(10) 0.0585(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0116(7) 0.0139(8) 0.0156(7) 0.0016(6) -0.0012(6) 0.0035(6) N2 0.0123(8) 0.0139(8) 0.0156(7) 0.0021(6) -0.0013(6) 0.0036(6) N3 0.0113(7) 0.0135(8) 0.0148(7) 0.0019(6) -0.0017(6) 0.0022(6) N4 0.0119(8) 0.0130(8) 0.0180(8) 0.0024(6) -0.0009(6) 0.0027(6) C5 0.0122(9) 0.0147(9) 0.0148(8) 0.0006(7) -0.0008(7) 0.0027(7) C6 0.0118(9) 0.0153(9) 0.0152(9) 0.0010(7) 0.0001(7) 0.0036(7) C7 0.0131(9) 0.0170(9) 0.0140(8) 0.0011(7) -0.0013(7) 0.0059(8) C8 0.0148(9) 0.0159(9) 0.0188(9) 0.0029(8) -0.0027(7) 0.0041(8) C9 0.0192(10) 0.0159(9) 0.0175(9) 0.0050(8) -0.0020(8) 0.0056(8) C10 0.0158(9) 0.0124(9) 0.0134(8) -0.0005(7) 0.0009(7) 0.0058(7) C11 0.0153(9) 0.0132(9) 0.0149(9) 0.0000(7) 0.0006(7) 0.0037(8) C12 0.0117(9) 0.0136(9) 0.0159(9) 0.0006(7) -0.0006(7) 0.0027(7) C13 0.0139(9) 0.0152(9) 0.0216(9) 0.0033(8) -0.0005(8) 0.0024(8) C14 0.0132(9) 0.0171(10) 0.0209(9) 0.0013(8) -0.0023(8) 0.0025(8) C15 0.0134(9) 0.0162(9) 0.0157(9) -0.0013(7) -0.0011(7) 0.0053(8) C16 0.0116(9) 0.0150(9) 0.0147(8) -0.0007(7) -0.0006(7) 0.0033(7) C17 0.0128(9) 0.0155(9) 0.0149(9) 0.0012(7) -0.0003(7) 0.0049(7) C18 0.0132(9) 0.0200(10) 0.0180(9) 0.0050(8) -0.0006(7) 0.0063(8) C19 0.0165(9) 0.0144(9) 0.0202(9) 0.0055(8) 0.0004(8) 0.0045(8) C20 0.0135(9) 0.0152(9) 0.0153(9) 0.0029(7) 0.0001(7) 0.0043(8) C21 0.0146(9) 0.0130(9) 0.0157(9) 0.0024(7) 0.0011(7) 0.0038(7) C22 0.0118(9) 0.0142(9) 0.0161(9) 0.0016(7) 0.0000(7) 0.0025(7) C23 0.0150(9) 0.0177(10) 0.0201(9) 0.0038(8) -0.0022(8) 0.0019(8) C24 0.0126(9) 0.0195(10) 0.0221(10) 0.0025(8) -0.0025(8) 0.0027(8) C25 0.0123(9) 0.0155(9) 0.0186(9) 0.0061(7) -0.0021(7) 0.0012(8) C26 0.0160(10) 0.0196(10) 0.0217(10) 0.0041(8) -0.0019(8) 0.0049(8) C27 0.0153(10) 0.0237(11) 0.0301(11) 0.0093(9) 0.0016(8) 0.0065(9) C28 0.0151(10) 0.0309(12) 0.0277(11) 0.0112(9) -0.0056(8) 0.0025(9) C29 0.0227(11) 0.0382(13) 0.0204(10) 0.0031(9) -0.0063(9) 0.0038(10) C30 0.0207(10) 0.0290(12) 0.0200(10) 0.0005(9) 0.0001(8) 0.0081(9) C31 0.0102(9) 0.0148(9) 0.0230(10) 0.0041(8) -0.0016(7) 0.0036(7) C32 0.0140(9) 0.0182(10) 0.0255(10) 0.0019(8) -0.0038(8) 0.0045(8) C33 0.0172(10) 0.0153(10) 0.0416(13) 0.0003(9) -0.0072(9) 0.0035(8) C34 0.0119(10) 0.0194(11) 0.0505(14) 0.0152(10) -0.0039(9) 0.0017(8) C35 0.0222(11) 0.0313(12) 0.0344(12) 0.0177(10) 0.0059(9) 0.0092(10) C36 0.0214(11) 0.0223(11) 0.0249(10) 0.0066(9) 0.0044(8) 0.0070(9) C37 0.0136(9) 0.0144(9) 0.0168(9) 0.0052(7) -0.0001(7) 0.0024(7) C38 0.0154(9) 0.0181(10) 0.0175(9) 0.0035(8) 0.0001(7) 0.0039(8) C39 0.0188(10) 0.0199(10) 0.0168(9) 0.0045(8) -0.0015(8) 0.0002(8) C40 0.0118(9) 0.0291(11) 0.0225(10) 0.0102(9) -0.0027(8) 0.0033(8) C41 0.0184(10) 0.0260(11) 0.0226(10) 0.0054(9) 0.0018(8) 0.0101(9) C42 0.0170(10) 0.0189(10) 0.0191(9) 0.0015(8) -0.0014(8) 0.0053(8) C43 0.0121(9) 0.0138(9) 0.0166(9) 0.0023(7) -0.0037(7) 0.0019(7) C44 0.0178(10) 0.0204(10) 0.0188(9) 0.0041(8) 0.0032(8) 0.0058(8) C45 0.0250(11) 0.0170(10) 0.0216(10) 0.0008(8) 0.0015(8) 0.0090(9) C46 0.0206(10) 0.0124(9) 0.0213(10) 0.0030(8) -0.0033(8) 0.0007(8) C47 0.0165(10) 0.0200(10) 0.0182(9) 0.0047(8) 0.0008(8) 0.0012(8) C48 0.0135(9) 0.0189(10) 0.0179(9) -0.0001(8) -0.0002(7) 0.0052(8) Zn49 0.01122(11) 0.01249(11) 0.01507(11) 0.00177(8) -0.00163(8) 0.00291(8) N50 0.0138(8) 0.0171(8) 0.0168(8) 0.0002(6) 0.0007(6) 0.0034(7) C51 0.0177(10) 0.0183(10) 0.0195(9) 0.0013(8) -0.0015(8) 0.0081(8) C52 0.0217(10) 0.0149(9) 0.0216(10) 0.0006(8) -0.0012(8) 0.0074(8) C53 0.0183(10) 0.0162(10) 0.0180(9) -0.0005(8) 0.0019(8) 0.0042(8) C54 0.0253(11) 0.0197(10) 0.0175(9) 0.0036(8) -0.0001(8) 0.0073(9) C55 0.0207(10) 0.0157(9) 0.0180(9) 0.0028(8) 0.0026(8) 0.0059(8) C56 0.0221(10) 0.0202(10) 0.0161(9) 0.0000(8) -0.0005(8) 0.0032(8) N57 0.0243(9) 0.0172(9) 0.0199(8) -0.0020(7) -0.0013(7) 0.0042(7) C58 0.0290(11) 0.0163(10) 0.0175(9) -0.0014(8) -0.0014(8) 0.0032(9) C59 0.0268(11) 0.0291(12) 0.0248(11) -0.0016(9) 0.0065(9) 0.0140(10) C60 0.0414(14) 0.0328(13) 0.0369(13) 0.0059(11) 0.0142(11) 0.0221(12) C61 0.0460(16) 0.0566(18) 0.0361(13) 0.0157(12) 0.0106(12) 0.0384(15) C62 0.0317(14) 0.0632(19) 0.0298(12) 0.0065(12) -0.0030(10) 0.0237(13) C63 0.0231(11) 0.0416(14) 0.0291(12) -0.0012(10) -0.0002(9) 0.0109(10) C64 0.0220(11) 0.0291(12) 0.0218(10) 0.0005(9) 0.0043(8) 0.0141(9) N65 0.0277(10) 0.0267(10) 0.0227(9) 0.0003(8) 0.0032(8) 0.0119(8) O66 0.0295(9) 0.0460(10) 0.0250(8) 0.0041(7) -0.0026(7) 0.0160(8) O67 0.0523(12) 0.0271(9) 0.0413(10) 0.0035(8) -0.0007(9) 0.0075(9) C68 0.0273(13) 0.0302(13) 0.0531(15) 0.0101(12) 0.0038(11) 0.0084(11) C69 0.0321(14) 0.0309(14) 0.0667(19) 0.0160(13) 0.0176(13) 0.0110(11) C70 0.0551(17) 0.0394(15) 0.0464(15) 0.0226(12) 0.0305(14) 0.0306(14) C71 0.0554(17) 0.0469(16) 0.0272(12) 0.0034(11) 0.0080(12) 0.0291(14) C72 0.0362(13) 0.0276(12) 0.0330(12) 0.0016(10) 0.0079(10) 0.0135(11) C73 0.0281(12) 0.0246(11) 0.0309(11) 0.0074(9) 0.0083(9) 0.0130(10) N74 0.0392(12) 0.0268(11) 0.0373(11) 0.0078(9) 0.0044(10) 0.0129(10) O75 0.0507(12) 0.0252(9) 0.0558(11) 0.0172(8) 0.0071(9) 0.0077(9) O76 0.0638(14) 0.0525(13) 0.0559(13) 0.0147(10) -0.0218(11) 0.0122(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.368(2) . ? N1 C7 1.372(2) . ? N1 Zn49 2.0569(15) . ? N2 C12 1.368(2) . ? N2 C15 1.372(2) . ? N2 Zn49 2.0545(16) . ? N3 C20 1.370(2) . ? N3 C17 1.374(2) . ? N3 Zn49 2.0784(15) . ? N4 C22 1.370(2) . ? N4 C5 1.376(2) . ? N4 Zn49 2.0778(16) . ? C5 C6 1.409(3) . ? C5 C24 1.438(3) . ? C6 C7 1.403(3) . ? C6 C25 1.501(3) . ? C7 C8 1.446(3) . ? C8 C9 1.357(3) . ? C8 H8 0.9500 . ? C9 C10 1.449(3) . ? C9 H9 0.9500 . ? C10 C11 1.404(3) . ? C11 C12 1.407(3) . ? C11 C31 1.493(3) . ? C12 C13 1.453(3) . ? C13 C14 1.355(3) . ? C13 H13 0.9500 . ? C14 C15 1.444(3) . ? C14 H14 0.9500 . ? C15 C16 1.408(3) . ? C16 C17 1.401(3) . ? C16 C37 1.497(3) . ? C17 C18 1.447(3) . ? C18 C19 1.353(3) . ? C18 H18 0.9500 . ? C19 C20 1.444(3) . ? C19 H19 0.9500 . ? C20 C21 1.409(3) . ? C21 C22 1.408(3) . ? C21 C43 1.496(3) . ? C22 C23 1.450(3) . ? C23 C24 1.355(3) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.392(3) . ? C25 C30 1.394(3) . ? C26 C27 1.393(3) . ? C26 H26 0.9500 . ? C27 C28 1.382(3) . ? C27 H27 0.9500 . ? C28 C29 1.384(3) . ? C28 H28 0.9500 . ? C29 C30 1.393(3) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.389(3) . ? C31 C32 1.401(3) . ? C32 C33 1.389(3) . ? C32 H32 0.9500 . ? C33 C34 1.383(3) . ? C33 H33 0.9500 . ? C34 C35 1.381(3) . ? C34 H34 0.9500 . ? C35 C36 1.393(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.395(3) . ? C37 C42 1.394(3) . ? C38 C39 1.388(3) . ? C38 H38 0.9500 . ? C39 C40 1.390(3) . ? C39 H39 0.9500 . ? C40 C41 1.387(3) . ? C40 H40 0.9500 . ? C41 C42 1.392(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.395(3) . ? C43 C48 1.398(3) . ? C44 C45 1.386(3) . ? C44 H44 0.9500 . ? C45 C46 1.387(3) . ? C45 H45 0.9500 . ? C46 C47 1.387(3) . ? C46 H46 0.9500 . ? C47 C48 1.388(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N50 2.1983(15) . ? N50 C55 1.343(2) . ? N50 C51 1.346(2) . ? C51 C52 1.377(3) . ? C51 H51 0.9500 . ? C52 C53 1.391(3) . ? C52 H52 0.9500 . ? C53 C54 1.390(3) . ? C53 C56 1.477(3) . ? C54 C55 1.385(3) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 N57 1.262(3) . ? C56 H56 0.9500 . ? N57 C58 1.457(2) . ? C58 C58 1.507(4) 2_546 ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C64 1.383(3) . ? C59 C60 1.386(3) . ? C59 H59 0.9500 . ? C60 C61 1.383(4) . ? C60 H60 0.9500 . ? C61 C62 1.386(4) . ? C61 H61 0.9500 . ? C62 C63 1.382(4) . ? C62 H62 0.9500 . ? C63 C64 1.386(3) . ? C63 H63 0.9500 . ? C64 N65 1.469(3) . ? N65 O66 1.226(2) . ? N65 O67 1.233(2) . ? C68 C69 1.377(4) . ? C68 C73 1.388(3) . ? C68 H68 0.9500 . ? C69 C70 1.372(4) . ? C69 H69 0.9500 . ? C70 C71 1.387(4) . ? C70 H70 0.9500 . ? C71 C72 1.389(3) . ? C71 H71 0.9500 . ? C72 C73 1.376(3) . ? C72 H72 0.9500 . ? C73 N74 1.465(3) . ? N74 O75 1.226(3) . ? N74 O76 1.230(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 N1 C7 106.91(15) . . ? C10 N1 Zn49 126.39(12) . . ? C7 N1 Zn49 126.13(13) . . ? C12 N2 C15 106.96(16) . . ? C12 N2 Zn49 125.80(12) . . ? C15 N2 Zn49 126.74(13) . . ? C20 N3 C17 106.77(15) . . ? C20 N3 Zn49 126.79(12) . . ? C17 N3 Zn49 126.32(13) . . ? C22 N4 C5 106.53(15) . . ? C22 N4 Zn49 126.53(12) . . ? C5 N4 Zn49 125.14(13) . . ? N4 C5 C6 125.85(17) . . ? N4 C5 C24 109.87(16) . . ? C6 C5 C24 124.26(17) . . ? C7 C6 C5 125.57(17) . . ? C7 C6 C25 116.98(16) . . ? C5 C6 C25 117.44(16) . . ? N1 C7 C6 125.77(17) . . ? N1 C7 C8 109.56(16) . . ? C6 C7 C8 124.67(17) . . ? C9 C8 C7 106.98(17) . . ? C9 C8 H8 126.5 . . ? C7 C8 H8 126.5 . . ? C8 C9 C10 106.95(17) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? N1 C10 C11 125.36(17) . . ? N1 C10 C9 109.59(16) . . ? C11 C10 C9 125.00(17) . . ? C10 C11 C12 124.99(18) . . ? C10 C11 C31 117.85(17) . . ? C12 C11 C31 117.10(17) . . ? N2 C12 C11 126.34(17) . . ? N2 C12 C13 109.42(16) . . ? C11 C12 C13 124.23(17) . . ? C14 C13 C12 106.89(17) . . ? C14 C13 H13 126.6 . . ? C12 C13 H13 126.6 . . ? C13 C14 C15 107.13(17) . . ? C13 C14 H14 126.4 . . ? C15 C14 H14 126.4 . . ? N2 C15 C16 125.99(17) . . ? N2 C15 C14 109.60(16) . . ? C16 C15 C14 124.40(17) . . ? C17 C16 C15 125.10(17) . . ? C17 C16 C37 117.63(16) . . ? C15 C16 C37 117.27(16) . . ? N3 C17 C16 125.89(17) . . ? N3 C17 C18 109.41(16) . . ? C16 C17 C18 124.69(17) . . ? C19 C18 C17 107.04(17) . . ? C19 C18 H18 126.5 . . ? C17 C18 H18 126.5 . . ? C18 C19 C20 107.15(17) . . ? C18 C19 H19 126.4 . . ? C20 C19 H19 126.4 . . ? N3 C20 C21 125.68(17) . . ? N3 C20 C19 109.64(16) . . ? C21 C20 C19 124.63(17) . . ? C20 C21 C22 124.78(17) . . ? C20 C21 C43 116.61(16) . . ? C22 C21 C43 118.53(17) . . ? N4 C22 C21 125.78(17) . . ? N4 C22 C23 109.49(16) . . ? C21 C22 C23 124.68(17) . . ? C24 C23 C22 107.00(17) . . ? C24 C23 H23 126.5 . . ? C22 C23 H23 126.5 . . ? C23 C24 C5 107.06(17) . . ? C23 C24 H24 126.5 . . ? C5 C24 H24 126.5 . . ? C26 C25 C30 118.62(18) . . ? C26 C25 C6 121.42(17) . . ? C30 C25 C6 119.96(17) . . ? C25 C26 C27 120.90(19) . . ? C25 C26 H26 119.5 . . ? C27 C26 H26 119.5 . . ? C28 C27 C26 119.90(19) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 119.85(19) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 120.3(2) . . ? C28 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C29 C30 C25 120.41(19) . . ? C29 C30 H30 119.8 . . ? C25 C30 H30 119.8 . . ? C36 C31 C32 118.80(19) . . ? C36 C31 C11 121.74(18) . . ? C32 C31 C11 119.46(17) . . ? C33 C32 C31 120.5(2) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C34 C33 C32 120.1(2) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C35 C34 C33 119.9(2) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.3(2) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C31 C36 C35 120.4(2) . . ? C31 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C38 C37 C42 118.80(17) . . ? C38 C37 C16 121.06(16) . . ? C42 C37 C16 120.14(17) . . ? C39 C38 C37 120.68(18) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C38 C39 C40 120.02(18) . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 119.92(18) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C42 C41 C40 119.89(18) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C41 C42 C37 120.67(18) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C44 C43 C48 118.39(18) . . ? C44 C43 C21 119.10(17) . . ? C48 C43 C21 122.51(17) . . ? C45 C44 C43 121.08(18) . . ? C45 C44 H44 119.5 . . ? C43 C44 H44 119.5 . . ? C44 C45 C46 120.03(18) . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C47 C46 C45 119.60(18) . . ? C47 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C46 C47 C48 120.45(18) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C47 C48 C43 120.45(18) . . ? C47 C48 H48 119.8 . . ? C43 C48 H48 119.8 . . ? N2 Zn49 N1 89.36(6) . . ? N2 Zn49 N4 161.97(6) . . ? N1 Zn49 N4 89.53(6) . . ? N2 Zn49 N3 89.05(6) . . ? N1 Zn49 N3 167.10(6) . . ? N4 Zn49 N3 88.02(6) . . ? N2 Zn49 N50 108.22(6) . . ? N1 Zn49 N50 95.14(6) . . ? N4 Zn49 N50 89.81(6) . . ? N3 Zn49 N50 97.52(6) . . ? C55 N50 C51 117.43(16) . . ? C55 N50 Zn49 121.68(12) . . ? C51 N50 Zn49 115.65(13) . . ? N50 C51 C52 123.38(18) . . ? N50 C51 H51 118.3 . . ? C52 C51 H51 118.3 . . ? C51 C52 C53 118.96(18) . . ? C51 C52 H52 120.5 . . ? C53 C52 H52 120.5 . . ? C52 C53 C54 118.04(18) . . ? C52 C53 C56 120.67(18) . . ? C54 C53 C56 121.22(18) . . ? C55 C54 C53 119.35(18) . . ? C55 C54 H54 120.3 . . ? C53 C54 H54 120.3 . . ? N50 C55 C54 122.69(18) . . ? N50 C55 H55 118.7 . . ? C54 C55 H55 118.7 . . ? N57 C56 C53 120.49(19) . . ? N57 C56 H56 119.8 . . ? C53 C56 H56 119.8 . . ? C56 N57 C58 117.74(18) . . ? N57 C58 C58 109.3(2) . 2_546 ? N57 C58 H58A 109.8 . . ? C58 C58 H58A 109.8 2_546 . ? N57 C58 H58B 109.8 . . ? C58 C58 H58B 109.8 2_546 . ? H58A C58 H58B 108.3 . . ? C64 C59 C60 118.7(2) . . ? C64 C59 H59 120.7 . . ? C60 C59 H59 120.7 . . ? C61 C60 C59 119.6(2) . . ? C61 C60 H60 120.2 . . ? C59 C60 H60 120.2 . . ? C60 C61 C62 120.8(2) . . ? C60 C61 H61 119.6 . . ? C62 C61 H61 119.6 . . ? C63 C62 C61 120.4(2) . . ? C63 C62 H62 119.8 . . ? C61 C62 H62 119.8 . . ? C62 C63 C64 118.0(2) . . ? C62 C63 H63 121.0 . . ? C64 C63 H63 121.0 . . ? C59 C64 C63 122.5(2) . . ? C59 C64 N65 118.85(19) . . ? C63 C64 N65 118.6(2) . . ? O66 N65 O67 123.60(19) . . ? O66 N65 C64 117.86(19) . . ? O67 N65 C64 118.54(18) . . ? C69 C68 C73 118.1(3) . . ? C69 C68 H68 120.9 . . ? C73 C68 H68 120.9 . . ? C70 C69 C68 120.2(3) . . ? C70 C69 H69 119.9 . . ? C68 C69 H69 119.9 . . ? C69 C70 C71 120.9(2) . . ? C69 C70 H70 119.5 . . ? C71 C70 H70 119.5 . . ? C70 C71 C72 120.0(3) . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C73 C72 C71 117.8(2) . . ? C73 C72 H72 121.1 . . ? C71 C72 H72 121.1 . . ? C72 C73 C68 123.0(2) . . ? C72 C73 N74 119.0(2) . . ? C68 C73 N74 118.0(2) . . ? O75 N74 O76 123.2(2) . . ? O75 N74 C73 118.1(2) . . ? O76 N74 C73 118.7(2) . . ? _diffrn_measured_fraction_theta_max 0.936 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.936 _refine_diff_density_max 0.335 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.065 #===END==== data_Compound-11 _database_code_CSD 165278 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H36 Cl3 N6 Zn' _chemical_formula_weight 940.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.8790(2) _cell_length_b 20.2630(5) _cell_length_c 22.5490(7) _cell_angle_alpha 90.00 _cell_angle_beta 100.1170(12) _cell_angle_gamma 90.00 _cell_volume 4443.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 8077 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 25.35 _exptl_crystal_description 'plates' _exptl_crystal_colour 'violet' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1932 _exptl_absorpt_coefficient_mu 0.779 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8291 _exptl_absorpt_correction_T_max 0.9262 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.9 deg. Phi scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8077 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1260 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.35 _reflns_number_total 8077 _reflns_number_gt 4674 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'DIRDIF-96' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The chloroform solvent exhibits a twofold orientational disorder. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+12.7438P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8077 _refine_ls_number_parameters 613 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1478 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_ref 0.1817 _refine_ls_wR_factor_gt 0.1439 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.001 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 N1 N 0.1690(5) 0.0729(2) 0.2432(2) 0.0289(11) Uani 1 1 d . . . N2 N 0.0478(4) 0.1683(2) 0.15579(19) 0.0270(11) Uani 1 1 d . . . N3 N -0.1740(5) 0.1916(2) 0.22291(19) 0.0288(11) Uani 1 1 d . . . N4 N -0.0543(4) 0.0943(2) 0.30969(19) 0.0252(10) Uani 1 1 d . . . C5 C 0.0112(5) 0.0441(3) 0.3437(2) 0.0265(12) Uani 1 1 d . . . C6 C 0.1298(5) 0.0116(3) 0.3333(2) 0.0264(13) Uani 1 1 d . . . C7 C 0.2005(5) 0.0243(3) 0.2857(2) 0.0262(12) Uani 1 1 d . . . C8 C 0.3142(6) -0.0141(3) 0.2723(3) 0.0318(14) Uani 1 1 d . . . H8 H 0.3560 -0.0507 0.2947 0.038 Uiso 1 1 calc R . . C9 C 0.3503(6) 0.0115(3) 0.2221(3) 0.0307(13) Uani 1 1 d . . . H9 H 0.4217 -0.0039 0.2024 0.037 Uiso 1 1 calc R . . C10 C 0.2600(6) 0.0669(3) 0.2037(2) 0.0288(13) Uani 1 1 d . . . C11 C 0.2614(6) 0.1067(3) 0.1529(2) 0.0303(13) Uani 1 1 d . . . C12 C 0.1615(6) 0.1543(2) 0.1313(2) 0.0260(12) Uani 1 1 d . . . C13 C 0.1655(6) 0.1969(3) 0.0804(3) 0.0344(14) Uani 1 1 d . . . H13 H 0.2353 0.1981 0.0563 0.041 Uiso 1 1 calc R . . C14 C 0.0518(6) 0.2348(3) 0.0734(3) 0.0345(14) Uani 1 1 d . . . H14 H 0.0250 0.2668 0.0429 0.041 Uiso 1 1 calc R . . C15 C -0.0213(6) 0.2176(3) 0.1208(2) 0.0282(13) Uani 1 1 d . . . C16 C -0.1444(6) 0.2479(3) 0.1296(2) 0.0295(13) Uani 1 1 d . . . C17 C -0.2147(6) 0.2352(3) 0.1770(2) 0.0299(13) Uani 1 1 d . . . C18 C -0.3380(6) 0.2677(3) 0.1861(3) 0.0377(15) Uani 1 1 d . . . H18 H -0.3875 0.3000 0.1604 0.045 Uiso 1 1 calc R . . C19 C -0.3715(6) 0.2441(3) 0.2379(2) 0.0326(14) Uani 1 1 d . . . H19 H -0.4484 0.2565 0.2555 0.039 Uiso 1 1 calc R . . C20 C -0.2671(6) 0.1966(3) 0.2608(2) 0.0272(12) Uani 1 1 d . . . C21 C -0.2634(6) 0.1598(3) 0.3139(2) 0.0272(13) Uani 1 1 d . . . C22 C -0.1673(6) 0.1114(3) 0.3352(2) 0.0256(12) Uani 1 1 d . . . C23 C -0.1689(6) 0.0703(3) 0.3878(3) 0.0334(14) Uani 1 1 d . . . H23 H -0.2341 0.0724 0.4141 0.040 Uiso 1 1 calc R . . C24 C -0.0612(6) 0.0288(3) 0.3927(3) 0.0321(14) Uani 1 1 d . . . H24 H -0.0372 -0.0042 0.4225 0.038 Uiso 1 1 calc R . . C25 C 0.1840(6) -0.0414(3) 0.3771(2) 0.0297(13) Uani 1 1 d . . . C26 C 0.3009(6) -0.0321(3) 0.4209(3) 0.0400(15) Uani 1 1 d . . . H26 H 0.3536 0.0071 0.4207 0.048 Uiso 1 1 calc R . . C27 C 0.3409(8) -0.0797(4) 0.4648(3) 0.0507(19) Uani 1 1 d . . . H27 H 0.4202 -0.0729 0.4947 0.061 Uiso 1 1 calc R . . C28 C 0.2656(8) -0.1368(4) 0.4650(3) 0.056(2) Uani 1 1 d . . . H28 H 0.2911 -0.1687 0.4958 0.067 Uiso 1 1 calc R . . C29 C 0.1549(7) -0.1472(4) 0.4213(3) 0.0549(19) Uani 1 1 d . . . H29 H 0.1056 -0.1876 0.4205 0.066 Uiso 1 1 calc R . . C30 C 0.1129(7) -0.1001(3) 0.3778(3) 0.0465(17) Uani 1 1 d . . . H30 H 0.0341 -0.1081 0.3480 0.056 Uiso 1 1 calc R . . C31 C 0.3760(6) 0.0966(3) 0.1177(3) 0.0298(13) Uani 1 1 d . . . C32 C 0.5141(6) 0.1034(3) 0.1453(3) 0.0356(14) Uani 1 1 d . . . H32 H 0.5361 0.1126 0.1872 0.043 Uiso 1 1 calc R . . C33 C 0.6186(7) 0.0967(3) 0.1121(3) 0.0493(18) Uani 1 1 d . . . H33 H 0.7117 0.1012 0.1312 0.059 Uiso 1 1 calc R . . C34 C 0.5876(7) 0.0834(3) 0.0509(3) 0.0527(19) Uani 1 1 d . . . H34 H 0.6593 0.0797 0.0280 0.063 Uiso 1 1 calc R . . C35 C 0.4519(7) 0.0756(3) 0.0231(3) 0.0456(17) Uani 1 1 d . . . H35 H 0.4306 0.0664 -0.0188 0.055 Uiso 1 1 calc R . . C36 C 0.3474(6) 0.0811(3) 0.0563(3) 0.0344(14) Uani 1 1 d . . . H36 H 0.2549 0.0743 0.0372 0.041 Uiso 1 1 calc R . . C37 C -0.2045(6) 0.2989(3) 0.0848(3) 0.0361(15) Uani 1 1 d . . . C38 C -0.1446(8) 0.3612(3) 0.0865(3) 0.0522(18) Uani 1 1 d . . . H38 H -0.0650 0.3705 0.1155 0.063 Uiso 1 1 calc R . . C39 C -0.2005(9) 0.4099(4) 0.0460(4) 0.064(2) Uani 1 1 d . . . H39 H -0.1600 0.4525 0.0475 0.077 Uiso 1 1 calc R . . C40 C -0.3144(9) 0.3957(4) 0.0039(4) 0.065(3) Uani 1 1 d . . . H40 H -0.3523 0.4289 -0.0238 0.078 Uiso 1 1 calc R . . C41 C -0.3745(8) 0.3356(5) 0.0009(3) 0.064(2) Uani 1 1 d . . . H41 H -0.4536 0.3268 -0.0286 0.076 Uiso 1 1 calc R . . C42 C -0.3186(7) 0.2857(4) 0.0422(3) 0.0481(18) Uani 1 1 d . . . H42 H -0.3600 0.2432 0.0404 0.058 Uiso 1 1 calc R . . C43 C -0.3712(6) 0.1756(3) 0.3506(2) 0.0283(13) Uani 1 1 d . . . C44 C -0.3603(6) 0.2334(3) 0.3849(2) 0.0310(13) Uani 1 1 d . . . H44 H -0.2850 0.2624 0.3843 0.037 Uiso 1 1 calc R . . C45 C -0.4583(6) 0.2488(3) 0.4199(3) 0.0354(14) Uani 1 1 d . . . H45 H -0.4493 0.2880 0.4434 0.042 Uiso 1 1 calc R . . C46 C -0.5682(6) 0.2075(3) 0.4205(3) 0.0406(16) Uani 1 1 d . . . H46 H -0.6352 0.2182 0.4444 0.049 Uiso 1 1 calc R . . C47 C -0.5821(6) 0.1505(3) 0.3866(3) 0.0419(16) Uani 1 1 d . . . H47 H -0.6583 0.1221 0.3873 0.050 Uiso 1 1 calc R . . C48 C -0.4847(6) 0.1347(3) 0.3515(3) 0.0365(14) Uani 1 1 d . . . H48 H -0.4952 0.0957 0.3278 0.044 Uiso 1 1 calc R . . Zn49 Zn 0.01557(6) 0.14349(3) 0.24088(3) 0.02471(19) Uani 1 1 d . . . N50 N 0.1222(5) 0.2273(2) 0.2872(2) 0.0282(11) Uani 1 1 d . . . C51 C 0.2087(6) 0.2640(3) 0.2619(3) 0.0316(14) Uani 1 1 d . . . H51 H 0.2246 0.2522 0.2230 0.038 Uiso 1 1 calc R . . C52 C 0.2761(6) 0.3182(3) 0.2895(3) 0.0358(14) Uani 1 1 d . . . H52 H 0.3368 0.3429 0.2698 0.043 Uiso 1 1 calc R . . C53 C 0.2547(6) 0.3368(3) 0.3467(3) 0.0296(13) Uani 1 1 d . . . C54 C 0.1620(6) 0.3002(3) 0.3722(3) 0.0346(14) Uani 1 1 d . . . H54 H 0.1414 0.3120 0.4104 0.042 Uiso 1 1 calc R . . C55 C 0.0995(6) 0.2464(3) 0.3416(3) 0.0329(14) Uani 1 1 d . . . H55 H 0.0369 0.2214 0.3600 0.039 Uiso 1 1 calc R . . C56 C 0.3351(6) 0.3913(3) 0.3793(3) 0.0347(14) Uani 1 1 d . . . H56 H 0.3861 0.4197 0.3579 0.042 Uiso 1 1 calc R . . N57 N 0.3376(5) 0.4011(2) 0.4344(2) 0.0330(11) Uani 1 1 d . . . C58 C 0.4212(5) 0.4519(3) 0.4654(3) 0.0267(13) Uani 1 1 d . . . C59 C 0.4738(5) 0.5056(3) 0.4379(3) 0.0310(13) Uani 1 1 d . . . H59 H 0.4558 0.5096 0.3953 0.037 Uiso 1 1 calc R . . C60 C 0.5519(5) 0.5531(3) 0.4723(2) 0.0285(13) Uani 1 1 d . . . H60 H 0.5874 0.5894 0.4532 0.034 Uiso 1 1 calc R . . C61 C -0.2177(17) 0.4502(11) 0.2938(10) 0.117(7) Uani 0.60 1 d P . . Cl62 Cl -0.2045(4) 0.4462(2) 0.21857(16) 0.0810(11) Uani 0.60 1 d P . . Cl63 Cl -0.1179(5) 0.3944(3) 0.3345(3) 0.133(3) Uani 0.60 1 d P . . Cl64 Cl -0.3922(6) 0.4431(5) 0.2972(4) 0.129(3) Uani 0.60 1 d P . . C61' C -0.2521(19) 0.3916(9) 0.2921(9) 0.061(6) Uani 0.40 1 d P . . Cl62' Cl -0.1153(7) 0.3836(4) 0.2627(5) 0.127(3) Uiso 0.40 1 d P . . Cl63' Cl -0.3549(14) 0.4528(8) 0.2710(5) 0.171(6) Uiso 0.40 1 d P . . Cl64' Cl -0.2084(18) 0.4018(4) 0.3755(4) 0.229(8) Uiso 0.40 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.034(3) 0.029(3) 0.025(3) -0.001(2) 0.008(2) -0.003(2) N2 0.033(3) 0.028(3) 0.023(2) -0.003(2) 0.010(2) 0.000(2) N3 0.040(3) 0.030(3) 0.019(2) -0.004(2) 0.013(2) -0.004(2) N4 0.027(2) 0.019(2) 0.028(3) 0.001(2) 0.001(2) 0.0013(19) C5 0.032(3) 0.023(3) 0.023(3) 0.001(2) 0.002(2) 0.001(2) C6 0.033(3) 0.020(3) 0.024(3) 0.001(2) 0.000(3) 0.000(2) C7 0.028(3) 0.025(3) 0.025(3) 0.000(2) 0.006(2) 0.000(2) C8 0.037(3) 0.024(3) 0.033(3) 0.002(3) 0.003(3) 0.004(3) C9 0.029(3) 0.030(3) 0.032(3) -0.002(3) 0.004(3) 0.004(3) C10 0.035(3) 0.023(3) 0.029(3) -0.004(3) 0.006(3) 0.000(2) C11 0.040(3) 0.026(3) 0.026(3) 0.000(2) 0.008(3) 0.001(3) C12 0.036(3) 0.018(3) 0.026(3) -0.002(2) 0.010(3) -0.001(2) C13 0.046(4) 0.033(3) 0.028(3) 0.002(3) 0.019(3) -0.002(3) C14 0.048(4) 0.032(3) 0.026(3) 0.004(3) 0.014(3) 0.007(3) C15 0.042(3) 0.023(3) 0.020(3) 0.005(2) 0.007(3) 0.004(3) C16 0.044(3) 0.021(3) 0.026(3) 0.007(2) 0.013(3) 0.010(3) C17 0.040(3) 0.028(3) 0.024(3) 0.003(3) 0.010(3) 0.004(3) C18 0.048(4) 0.038(4) 0.028(3) 0.006(3) 0.010(3) 0.018(3) C19 0.032(3) 0.038(4) 0.029(3) 0.001(3) 0.008(3) 0.015(3) C20 0.037(3) 0.025(3) 0.021(3) 0.001(2) 0.008(3) 0.006(3) C21 0.035(3) 0.025(3) 0.022(3) -0.002(2) 0.006(3) -0.004(2) C22 0.035(3) 0.021(3) 0.022(3) -0.001(2) 0.009(3) 0.000(2) C23 0.043(4) 0.030(3) 0.030(3) 0.002(3) 0.014(3) 0.001(3) C24 0.045(4) 0.024(3) 0.030(3) 0.004(3) 0.012(3) 0.001(3) C25 0.038(3) 0.026(3) 0.026(3) 0.000(2) 0.008(3) 0.007(3) C26 0.047(4) 0.036(4) 0.034(4) -0.002(3) -0.001(3) 0.007(3) C27 0.069(5) 0.052(5) 0.025(4) 0.005(3) -0.008(3) 0.024(4) C28 0.074(5) 0.058(5) 0.040(4) 0.023(4) 0.023(4) 0.036(4) C29 0.053(4) 0.045(4) 0.068(5) 0.023(4) 0.014(4) 0.008(4) C30 0.047(4) 0.039(4) 0.051(4) 0.016(3) 0.002(3) 0.005(3) C31 0.030(3) 0.026(3) 0.034(3) 0.004(3) 0.008(3) 0.002(2) C32 0.034(3) 0.033(4) 0.041(4) 0.000(3) 0.008(3) -0.001(3) C33 0.039(4) 0.045(4) 0.066(5) -0.006(4) 0.018(4) -0.004(3) C34 0.043(4) 0.053(4) 0.070(5) -0.011(4) 0.031(4) -0.001(3) C35 0.048(4) 0.046(4) 0.046(4) -0.012(3) 0.016(3) -0.003(3) C36 0.039(3) 0.035(3) 0.032(3) -0.005(3) 0.012(3) 0.000(3) C37 0.047(4) 0.040(4) 0.024(3) 0.006(3) 0.013(3) 0.009(3) C38 0.076(5) 0.036(4) 0.050(4) 0.011(3) 0.025(4) 0.018(4) C39 0.090(6) 0.044(5) 0.066(5) 0.028(4) 0.034(5) 0.025(4) C40 0.079(6) 0.071(6) 0.055(5) 0.041(5) 0.039(5) 0.043(5) C41 0.057(5) 0.102(7) 0.034(4) 0.026(4) 0.017(4) 0.035(5) C42 0.055(4) 0.063(5) 0.029(4) 0.011(3) 0.016(3) 0.014(4) C43 0.034(3) 0.034(3) 0.018(3) 0.002(2) 0.008(2) 0.005(3) C44 0.033(3) 0.035(3) 0.026(3) 0.006(3) 0.007(3) 0.005(3) C45 0.040(4) 0.042(4) 0.027(3) 0.003(3) 0.014(3) 0.007(3) C46 0.035(3) 0.061(5) 0.030(4) 0.013(3) 0.017(3) 0.019(3) C47 0.035(3) 0.058(4) 0.036(4) 0.012(3) 0.014(3) -0.005(3) C48 0.045(4) 0.037(4) 0.028(3) -0.003(3) 0.007(3) -0.005(3) Zn49 0.0326(3) 0.0207(3) 0.0219(3) -0.0006(3) 0.0079(2) 0.0002(3) N50 0.037(3) 0.019(2) 0.029(3) -0.002(2) 0.007(2) -0.001(2) C51 0.045(4) 0.025(3) 0.026(3) -0.008(3) 0.009(3) -0.006(3) C52 0.043(4) 0.033(4) 0.033(3) 0.002(3) 0.009(3) -0.008(3) C53 0.033(3) 0.018(3) 0.037(3) -0.003(2) 0.002(3) -0.002(2) C54 0.040(3) 0.037(4) 0.027(3) -0.011(3) 0.005(3) -0.003(3) C55 0.038(3) 0.034(3) 0.029(3) -0.003(3) 0.012(3) -0.002(3) C56 0.042(4) 0.022(3) 0.039(4) -0.006(3) 0.004(3) -0.011(3) N57 0.036(3) 0.023(3) 0.038(3) -0.006(2) 0.001(2) 0.003(2) C58 0.022(3) 0.020(3) 0.037(3) -0.007(2) 0.002(3) 0.001(2) C59 0.030(3) 0.026(3) 0.037(3) -0.004(3) 0.004(3) 0.003(3) C60 0.031(3) 0.023(3) 0.031(3) -0.003(2) 0.002(3) -0.004(2) C61 0.051(10) 0.136(18) 0.17(2) -0.042(16) 0.039(12) 0.010(11) Cl62 0.071(2) 0.111(3) 0.061(2) 0.012(2) 0.0111(19) -0.024(2) Cl63 0.075(3) 0.170(5) 0.137(5) 0.118(5) -0.032(3) -0.024(3) Cl64 0.056(3) 0.198(7) 0.145(7) -0.013(5) 0.046(4) 0.000(3) C61' 0.059(12) 0.041(11) 0.077(14) -0.039(10) -0.008(10) -0.008(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C7 1.370(7) . ? N1 C10 1.379(7) . ? N1 Zn49 2.077(5) . ? N2 C12 1.365(6) . ? N2 C15 1.377(7) . ? N2 Zn49 2.062(4) . ? N3 C17 1.366(7) . ? N3 C20 1.365(6) . ? N3 Zn49 2.087(5) . ? N4 C5 1.366(7) . ? N4 C22 1.387(7) . ? N4 Zn49 2.063(4) . ? C5 C6 1.399(7) . ? C5 C24 1.451(7) . ? C6 C7 1.404(7) . ? C6 C25 1.494(7) . ? C7 C8 1.442(7) . ? C8 C9 1.349(8) . ? C8 H8 0.9500 . ? C9 C10 1.448(7) . ? C9 H9 0.9500 . ? C10 C11 1.404(8) . ? C11 C12 1.405(7) . ? C11 C31 1.506(7) . ? C12 C13 1.443(7) . ? C13 C14 1.346(8) . ? C13 H13 0.9500 . ? C14 C15 1.433(7) . ? C14 H14 0.9500 . ? C15 C16 1.407(7) . ? C16 C17 1.398(7) . ? C16 C37 1.494(8) . ? C17 C18 1.430(8) . ? C18 C19 1.356(8) . ? C18 H18 0.9500 . ? C19 C20 1.440(7) . ? C19 H19 0.9500 . ? C20 C21 1.405(7) . ? C21 C22 1.391(7) . ? C21 C43 1.495(7) . ? C22 C23 1.450(7) . ? C23 C24 1.345(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.382(8) . ? C25 C26 1.393(8) . ? C26 C27 1.390(8) . ? C26 H26 0.9500 . ? C27 C28 1.375(10) . ? C27 H27 0.9500 . ? C28 C29 1.354(10) . ? C28 H28 0.9500 . ? C29 C30 1.379(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.397(8) . ? C31 C32 1.404(8) . ? C32 C33 1.384(8) . ? C32 H32 0.9500 . ? C33 C34 1.385(10) . ? C33 H33 0.9500 . ? C34 C35 1.386(9) . ? C34 H34 0.9500 . ? C35 C36 1.382(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.373(9) . ? C37 C38 1.390(9) . ? C38 C39 1.392(9) . ? C38 H38 0.9500 . ? C39 C40 1.369(11) . ? C39 H39 0.9500 . ? C40 C41 1.352(11) . ? C40 H40 0.9500 . ? C41 C42 1.419(9) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.396(8) . ? C43 C44 1.397(8) . ? C44 C45 1.387(7) . ? C44 H44 0.9500 . ? C45 C46 1.374(8) . ? C45 H45 0.9500 . ? C46 C47 1.377(9) . ? C46 H46 0.9500 . ? C47 C48 1.386(8) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N50 2.167(4) . ? N50 C51 1.334(7) . ? N50 C55 1.342(7) . ? C51 C52 1.375(8) . ? C51 H51 0.9500 . ? C52 C53 1.394(8) . ? C52 H52 0.9500 . ? C53 C54 1.381(8) . ? C53 C56 1.478(7) . ? C54 C55 1.377(8) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 N57 1.255(7) . ? C56 H56 0.9500 . ? N57 C58 1.425(7) . ? C58 C60 1.385(8) 3_666 ? C58 C59 1.398(8) . ? C59 C60 1.383(7) . ? C59 H59 0.9500 . ? C60 C58 1.385(8) 3_666 ? C60 H60 0.9500 . ? C61 Cl63 1.67(2) . ? C61 Cl62 1.73(2) . ? C61 Cl64 1.745(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 N1 C10 107.1(4) . . ? C7 N1 Zn49 126.0(3) . . ? C10 N1 Zn49 126.9(4) . . ? C12 N2 C15 106.2(4) . . ? C12 N2 Zn49 126.7(4) . . ? C15 N2 Zn49 124.6(3) . . ? C17 N3 C20 106.6(4) . . ? C17 N3 Zn49 125.7(3) . . ? C20 N3 Zn49 126.4(4) . . ? C5 N4 C22 106.8(4) . . ? C5 N4 Zn49 126.4(3) . . ? C22 N4 Zn49 126.3(3) . . ? N4 C5 C6 125.8(5) . . ? N4 C5 C24 109.7(5) . . ? C6 C5 C24 124.5(5) . . ? C5 C6 C7 125.8(5) . . ? C5 C6 C25 116.2(5) . . ? C7 C6 C25 118.0(5) . . ? N1 C7 C6 125.7(5) . . ? N1 C7 C8 109.4(5) . . ? C6 C7 C8 124.9(5) . . ? C9 C8 C7 107.4(5) . . ? C9 C8 H8 126.3 . . ? C7 C8 H8 126.3 . . ? C8 C9 C10 107.4(5) . . ? C8 C9 H9 126.3 . . ? C10 C9 H9 126.3 . . ? N1 C10 C11 125.3(5) . . ? N1 C10 C9 108.8(5) . . ? C11 C10 C9 125.8(5) . . ? C12 C11 C10 124.7(5) . . ? C12 C11 C31 117.3(5) . . ? C10 C11 C31 118.0(5) . . ? N2 C12 C11 125.5(5) . . ? N2 C12 C13 109.7(5) . . ? C11 C12 C13 124.8(5) . . ? C14 C13 C12 107.1(5) . . ? C14 C13 H13 126.4 . . ? C12 C13 H13 126.4 . . ? C13 C14 C15 107.1(5) . . ? C13 C14 H14 126.4 . . ? C15 C14 H14 126.4 . . ? N2 C15 C16 126.1(5) . . ? N2 C15 C14 109.8(5) . . ? C16 C15 C14 124.1(5) . . ? C17 C16 C15 125.8(5) . . ? C17 C16 C37 116.9(5) . . ? C15 C16 C37 117.2(5) . . ? N3 C17 C16 125.3(5) . . ? N3 C17 C18 109.6(5) . . ? C16 C17 C18 125.1(5) . . ? C19 C18 C17 107.7(5) . . ? C19 C18 H18 126.2 . . ? C17 C18 H18 126.2 . . ? C18 C19 C20 106.1(5) . . ? C18 C19 H19 126.9 . . ? C20 C19 H19 126.9 . . ? N3 C20 C21 125.1(5) . . ? N3 C20 C19 110.1(5) . . ? C21 C20 C19 124.9(5) . . ? C22 C21 C20 125.7(5) . . ? C22 C21 C43 118.0(5) . . ? C20 C21 C43 116.4(5) . . ? C21 C22 N4 125.6(5) . . ? C21 C22 C23 125.6(5) . . ? N4 C22 C23 108.8(5) . . ? C24 C23 C22 107.6(5) . . ? C24 C23 H23 126.2 . . ? C22 C23 H23 126.2 . . ? C23 C24 C5 107.1(5) . . ? C23 C24 H24 126.5 . . ? C5 C24 H24 126.5 . . ? C30 C25 C26 117.9(6) . . ? C30 C25 C6 120.2(5) . . ? C26 C25 C6 121.8(5) . . ? C27 C26 C25 120.5(6) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C28 C27 C26 120.0(7) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 119.8(6) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 120.8(7) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C29 C30 C25 120.9(7) . . ? C29 C30 H30 119.5 . . ? C25 C30 H30 119.5 . . ? C36 C31 C32 118.2(5) . . ? C36 C31 C11 120.8(5) . . ? C32 C31 C11 121.0(5) . . ? C33 C32 C31 120.6(6) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C34 120.1(6) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C33 C34 C35 120.0(6) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.0(6) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C31 121.0(6) . . ? C35 C36 H36 119.5 . . ? C31 C36 H36 119.5 . . ? C42 C37 C38 119.3(6) . . ? C42 C37 C16 121.1(6) . . ? C38 C37 C16 119.6(6) . . ? C37 C38 C39 120.5(8) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C40 C39 C38 119.2(8) . . ? C40 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C41 C40 C39 121.6(7) . . ? C41 C40 H40 119.2 . . ? C39 C40 H40 119.2 . . ? C40 C41 C42 119.5(8) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C37 C42 C41 119.7(7) . . ? C37 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C48 C43 C44 118.2(5) . . ? C48 C43 C21 122.2(5) . . ? C44 C43 C21 119.5(5) . . ? C45 C44 C43 120.7(5) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C46 C45 C44 120.0(6) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 120.5(5) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C46 C47 C48 119.9(6) . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 120.7(6) . . ? C47 C48 H48 119.6 . . ? C43 C48 H48 119.6 . . ? N2 Zn49 N4 160.88(17) . . ? N2 Zn49 N1 87.74(17) . . ? N4 Zn49 N1 89.26(17) . . ? N2 Zn49 N3 89.16(17) . . ? N4 Zn49 N3 87.96(16) . . ? N1 Zn49 N3 162.22(17) . . ? N2 Zn49 N50 96.66(17) . . ? N4 Zn49 N50 102.40(17) . . ? N1 Zn49 N50 103.67(17) . . ? N3 Zn49 N50 94.08(17) . . ? C51 N50 C55 116.8(5) . . ? C51 N50 Zn49 121.7(4) . . ? C55 N50 Zn49 121.4(4) . . ? N50 C51 C52 123.2(5) . . ? N50 C51 H51 118.4 . . ? C52 C51 H51 118.4 . . ? C51 C52 C53 119.6(5) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C54 C53 C52 117.4(5) . . ? C54 C53 C56 122.2(5) . . ? C52 C53 C56 120.4(5) . . ? C55 C54 C53 119.2(5) . . ? C55 C54 H54 120.4 . . ? C53 C54 H54 120.4 . . ? N50 C55 C54 123.7(5) . . ? N50 C55 H55 118.1 . . ? C54 C55 H55 118.1 . . ? N57 C56 C53 121.7(5) . . ? N57 C56 H56 119.1 . . ? C53 C56 H56 119.1 . . ? C56 N57 C58 120.7(5) . . ? C60 C58 C59 119.1(5) 3_666 . ? C60 C58 N57 115.8(5) 3_666 . ? C59 C58 N57 125.0(5) . . ? C60 C59 C58 120.5(5) . . ? C60 C59 H59 119.8 . . ? C58 C59 H59 119.8 . . ? C59 C60 C58 120.4(5) . 3_666 ? C59 C60 H60 119.8 . . ? C58 C60 H60 119.8 3_666 . ? Cl63 C61 Cl62 111.7(10) . . ? Cl63 C61 Cl64 114.4(13) . . ? Cl62 C61 Cl64 106.6(12) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.671 _refine_diff_density_min -0.719 _refine_diff_density_rms 0.089 #===END==== data_Compound-12 _database_code_CSD 165279 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H44.50 N8.50 O6 Zn' _chemical_formula_weight 1081.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0050(2) _cell_length_b 11.8750(2) _cell_length_c 20.6140(5) _cell_angle_alpha 89.4450(10) _cell_angle_beta 84.1940(9) _cell_angle_gamma 71.3640(9) _cell_volume 2538.85(9) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 11439 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 28.39 _exptl_crystal_description 'needle prisms' _exptl_crystal_colour 'deep red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.549 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8102 _exptl_absorpt_correction_T_max 0.9221 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11439 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0640 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.48 _diffrn_reflns_theta_max 28.39 _reflns_number_total 11439 _reflns_number_gt 9210 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The asymmetric unit contains 2.5 molecules of the nitrobenzene solvent, one located on the concave side of the porphyrin dimer and ordered, another located on and disordered about the center of inversion, and a third species located at general position and orientationally disordered. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+5.2881P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11439 _refine_ls_number_parameters 791 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0801 _refine_ls_R_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.1552 _refine_ls_wR_factor_gt 0.1449 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.671 _refine_ls_shift/su_mean 0.064 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 N1 N 0.6208(2) 0.1832(2) 0.26681(12) 0.0223(5) Uani 1 1 d . . . N2 N 0.8713(2) 0.1690(2) 0.20196(12) 0.0224(5) Uani 1 1 d . . . N3 N 0.7740(2) 0.4154(2) 0.16565(11) 0.0219(5) Uani 1 1 d . . . N4 N 0.5182(2) 0.4243(2) 0.22054(12) 0.0231(5) Uani 1 1 d . . . C5 C 0.4072(3) 0.4140(3) 0.25355(15) 0.0252(6) Uani 1 1 d . . . C6 C 0.3959(3) 0.3154(3) 0.28817(14) 0.0255(6) Uani 1 1 d . . . C7 C 0.4952(3) 0.2075(3) 0.29356(14) 0.0238(6) Uani 1 1 d . . . C8 C 0.4810(3) 0.1053(3) 0.32777(15) 0.0264(6) Uani 1 1 d . . . H8 H 0.4045 0.0993 0.3512 0.032 Uiso 1 1 calc R . . C9 C 0.5973(3) 0.0194(3) 0.32024(15) 0.0261(6) Uani 1 1 d . . . H9 H 0.6177 -0.0586 0.3369 0.031 Uiso 1 1 calc R . . C10 C 0.6852(3) 0.0692(3) 0.28176(14) 0.0218(6) Uani 1 1 d . . . C11 C 0.8149(3) 0.0067(3) 0.26125(14) 0.0231(6) Uani 1 1 d . . . C12 C 0.9003(3) 0.0548(3) 0.22404(14) 0.0227(6) Uani 1 1 d . . . C13 C 1.0348(3) -0.0092(3) 0.20494(15) 0.0262(6) Uani 1 1 d . . . H13 H 1.0793 -0.0894 0.2143 0.031 Uiso 1 1 calc R . . C14 C 1.0850(3) 0.0661(3) 0.17150(15) 0.0271(6) Uani 1 1 d . . . H14 H 1.1718 0.0491 0.1531 0.033 Uiso 1 1 calc R . . C15 C 0.9822(3) 0.1781(3) 0.16860(14) 0.0232(6) Uani 1 1 d . . . C16 C 0.9959(3) 0.2793(3) 0.13753(14) 0.0236(6) Uani 1 1 d . . . C17 C 0.8974(3) 0.3887(3) 0.13520(14) 0.0230(6) Uani 1 1 d . . . C18 C 0.9089(3) 0.4892(3) 0.09773(14) 0.0242(6) Uani 1 1 d . . . H18 H 0.9834 0.4936 0.0716 0.029 Uiso 1 1 calc R . . C19 C 0.7932(3) 0.5757(3) 0.10691(15) 0.0255(6) Uani 1 1 d . . . H19 H 0.7717 0.6527 0.0890 0.031 Uiso 1 1 calc R . . C20 C 0.7086(3) 0.5288(3) 0.14916(14) 0.0223(6) Uani 1 1 d . . . C21 C 0.5763(3) 0.5899(3) 0.16641(14) 0.0235(6) Uani 1 1 d . . . C22 C 0.4880(3) 0.5386(3) 0.19814(14) 0.0244(6) Uani 1 1 d . . . C23 C 0.3522(3) 0.6001(3) 0.21593(16) 0.0287(7) Uani 1 1 d . . . H23 H 0.3061 0.6797 0.2059 0.034 Uiso 1 1 calc R . . C24 C 0.3036(3) 0.5238(3) 0.24921(16) 0.0292(7) Uani 1 1 d . . . H24 H 0.2165 0.5394 0.2668 0.035 Uiso 1 1 calc R . . C25 C 0.2661(3) 0.3255(3) 0.32361(16) 0.0293(7) Uani 1 1 d . . . C26 C 0.1798(3) 0.2825(3) 0.29488(19) 0.0366(8) Uani 1 1 d . . . H26 H 0.2035 0.2460 0.2527 0.044 Uiso 1 1 calc R . . C27 C 0.0596(3) 0.2922(4) 0.3271(2) 0.0489(10) Uani 1 1 d . . . H27 H 0.0003 0.2652 0.3064 0.059 Uiso 1 1 calc R . . C28 C 0.0274(4) 0.3408(4) 0.3885(2) 0.0543(12) Uani 1 1 d . . . H28 H -0.0542 0.3462 0.4109 0.065 Uiso 1 1 calc R . . C29 C 0.1107(4) 0.3816(5) 0.4183(2) 0.0609(13) Uani 1 1 d . . . H29 H 0.0872 0.4147 0.4613 0.073 Uiso 1 1 calc R . . C30 C 0.2320(4) 0.3750(4) 0.38555(18) 0.0469(10) Uani 1 1 d . . . H30 H 0.2895 0.4045 0.4061 0.056 Uiso 1 1 calc R . . C31 C 0.8659(3) -0.1213(3) 0.27799(15) 0.0248(6) Uani 1 1 d . . . C32 C 0.8913(3) -0.2090(3) 0.22958(16) 0.0277(6) Uani 1 1 d . . . H32 H 0.8757 -0.1868 0.1860 0.033 Uiso 1 1 calc R . . C33 C 0.9394(3) -0.3291(3) 0.24425(18) 0.0338(7) Uani 1 1 d . . . H33 H 0.9564 -0.3881 0.2108 0.041 Uiso 1 1 calc R . . C34 C 0.9624(3) -0.3622(3) 0.30733(19) 0.0368(8) Uani 1 1 d . . . H34 H 0.9957 -0.4439 0.3174 0.044 Uiso 1 1 calc R . . C35 C 0.9367(4) -0.2758(3) 0.35586(19) 0.0401(8) Uani 1 1 d . . . H35 H 0.9516 -0.2985 0.3994 0.048 Uiso 1 1 calc R . . C36 C 0.8892(3) -0.1560(3) 0.34139(17) 0.0349(7) Uani 1 1 d . . . H36 H 0.8725 -0.0974 0.3751 0.042 Uiso 1 1 calc R . . C37 C 1.1258(3) 0.2703(3) 0.10330(14) 0.0239(6) Uani 1 1 d . . . C38 C 1.1750(3) 0.1993(3) 0.04714(14) 0.0253(6) Uani 1 1 d . . . H38 H 1.1254 0.1565 0.0299 0.030 Uiso 1 1 calc R . . C39 C 1.2964(3) 0.1906(3) 0.01611(15) 0.0281(7) Uani 1 1 d . . . H39 H 1.3289 0.1425 -0.0223 0.034 Uiso 1 1 calc R . . C40 C 1.3695(3) 0.2520(3) 0.04119(16) 0.0301(7) Uani 1 1 d . . . H40 H 1.4528 0.2449 0.0204 0.036 Uiso 1 1 calc R . . C41 C 1.3218(3) 0.3236(3) 0.09655(16) 0.0319(7) Uani 1 1 d . . . H41 H 1.3721 0.3655 0.1139 0.038 Uiso 1 1 calc R . . C42 C 1.1992(3) 0.3340(3) 0.12684(15) 0.0286(7) Uani 1 1 d . . . H42 H 1.1655 0.3853 0.1640 0.034 Uiso 1 1 calc R . . C43 C 0.5309(3) 0.7190(3) 0.15222(14) 0.0238(6) Uani 1 1 d . . . C44 C 0.4351(3) 0.7693(3) 0.11109(14) 0.0247(6) Uani 1 1 d . . . H44 H 0.3945 0.7203 0.0918 0.030 Uiso 1 1 calc R . . C45 C 0.3986(3) 0.8896(3) 0.09808(15) 0.0276(6) Uani 1 1 d . . . H45 H 0.3333 0.9222 0.0700 0.033 Uiso 1 1 calc R . . C46 C 0.4568(3) 0.9632(3) 0.12577(15) 0.0279(6) Uani 1 1 d . . . H46 H 0.4316 1.0456 0.1168 0.033 Uiso 1 1 calc R . . C47 C 0.5522(3) 0.9145(3) 0.16667(15) 0.0290(7) Uani 1 1 d . . . H47 H 0.5931 0.9637 0.1855 0.035 Uiso 1 1 calc R . . C48 C 0.5879(3) 0.7944(3) 0.18015(15) 0.0263(6) Uani 1 1 d . . . H48 H 0.6522 0.7626 0.2088 0.032 Uiso 1 1 calc R . . Zn49 Zn 0.70146(3) 0.30439(3) 0.224703(16) 0.02144(10) Uani 1 1 d . . . N50 N 0.7099(2) 0.3863(2) 0.32071(12) 0.0245(5) Uani 1 1 d . . . C51 C 0.6455(3) 0.3621(3) 0.37253(15) 0.0294(7) Uani 1 1 d . . . H51 H 0.6317 0.2871 0.3738 0.035 Uiso 1 1 calc R . . N52 N 0.5973(3) 0.4365(3) 0.42436(14) 0.0391(7) Uani 1 1 d . . . H52 H 0.5603 0.4107 0.4620 0.059(13) Uiso 1 1 d R . . C53 C 0.6134(4) 0.5472(3) 0.42823(17) 0.0382(8) Uani 1 1 d . . . C54 C 0.6860(3) 0.5741(3) 0.37276(16) 0.0330(7) Uani 1 1 d . . . H54 H 0.7040 0.6472 0.3712 0.040 Uiso 1 1 calc R . . C55 C 0.7293(3) 0.4949(3) 0.32206(15) 0.0273(6) Uani 1 1 d . . . H55 H 0.7760 0.5158 0.2852 0.033 Uiso 1 1 calc R . . O56 O 0.5647(3) 0.6131(2) 0.47680(13) 0.0573(9) Uani 1 1 d . . . C57 C 0.8672(3) 0.1642(3) -0.02084(17) 0.0382(8) Uani 1 1 d . . . H57 H 0.9193 0.0832 -0.0260 0.046 Uiso 1 1 calc R . . C58 C 0.8866(4) 0.2490(4) -0.0636(2) 0.0476(10) Uani 1 1 d . . . H58 H 0.9525 0.2261 -0.0990 0.057 Uiso 1 1 calc R . . C59 C 0.8106(4) 0.3667(4) -0.05517(19) 0.0463(9) Uani 1 1 d . . . H59 H 0.8253 0.4242 -0.0846 0.056 Uiso 1 1 calc R . . C60 C 0.7134(4) 0.4016(3) -0.00420(18) 0.0400(8) Uani 1 1 d . . . H60 H 0.6616 0.4827 0.0011 0.048 Uiso 1 1 calc R . . C61 C 0.6917(3) 0.3186(3) 0.03905(16) 0.0326(7) Uani 1 1 d . . . H61 H 0.6253 0.3415 0.0742 0.039 Uiso 1 1 calc R . . C62 C 0.7693(3) 0.2014(3) 0.02978(15) 0.0298(7) Uani 1 1 d . . . N63 N 0.7461(3) 0.1120(3) 0.07484(13) 0.0336(6) Uani 1 1 d . . . O64 O 0.6510(2) 0.1437(2) 0.11539(12) 0.0414(6) Uani 1 1 d . . . O65 O 0.8221(3) 0.0100(2) 0.06990(13) 0.0478(7) Uani 1 1 d . . . C66 C 0.1391(8) 0.9323(9) 0.3924(5) 0.075(3) Uani 0.60 1 d P A 1 H66 H 0.0593 0.9813 0.4137 0.089 Uiso 0.60 1 calc PR A 1 C67 C 0.2089(9) 0.9692(7) 0.3397(4) 0.065(2) Uani 0.60 1 d P A 1 H67 H 0.1773 1.0478 0.3242 0.078 Uiso 0.60 1 calc PR A 1 C68 C 0.3182(9) 0.8945(9) 0.3121(4) 0.067(2) Uani 0.60 1 d P A 1 H68 H 0.3642 0.9234 0.2780 0.081 Uiso 0.60 1 calc PR A 1 C69 C 0.3673(11) 0.7837(11) 0.3282(5) 0.083(3) Uani 0.60 1 d P A 1 H69 H 0.4435 0.7334 0.3044 0.099 Uiso 0.60 1 calc PR A 1 C70 C 0.3156(6) 0.7463(7) 0.3731(3) 0.0519(18) Uani 0.60 1 d P A 1 H70 H 0.3546 0.6660 0.3843 0.062 Uiso 0.60 1 calc PR A 1 C71 C 0.2034(6) 0.8110(5) 0.4101(3) 0.0402(14) Uani 0.60 1 d P A 1 N72 N 0.1363(10) 0.7608(8) 0.4613(3) 0.086(3) Uani 0.60 1 d P A 1 O73 O 0.0200(6) 0.8293(6) 0.4827(3) 0.0775(18) Uani 0.60 1 d P A 1 O74 O 0.2045(8) 0.6653(13) 0.4846(5) 0.197(6) Uani 0.60 1 d P A 1 C75 C 0.4624(13) -0.1072(7) 0.4993(3) 0.122(4) Uani 1 1 d . . . C76 C 0.4128(11) 0.1111(5) 0.5052(3) 0.107(3) Uani 1 1 d . . . C77 C 0.3811(11) 0.0057(7) 0.5055(3) 0.110(3) Uani 1 1 d . . . N78 N 0.2812(14) -0.0003(10) 0.5136(4) 0.069(3) Uani 0.50 1 d P . . O79 O 0.2511(11) -0.0862(9) 0.5329(3) 0.111(4) Uani 0.50 1 d P . . O80 O 0.1909(9) 0.0953(11) 0.5023(4) 0.093(3) Uani 0.50 1 d P . . C66' C 0.3313(8) 0.7736(7) 0.3492(5) 0.142(10) Uani 0.40 1 d PG B 2 C67' C 0.3139(8) 0.8779(9) 0.3148(4) 0.078(4) Uani 0.40 1 d PG B 2 C68' C 0.2109(9) 0.9789(6) 0.3343(4) 0.056(3) Uani 0.40 1 d PG B 2 C69' C 0.1255(7) 0.9757(7) 0.3882(4) 0.091(6) Uani 0.40 1 d PG B 2 C70' C 0.1429(7) 0.8714(10) 0.4226(3) 0.088(6) Uani 0.40 1 d PG B 2 C71' C 0.2458(9) 0.7704(7) 0.4032(5) 0.055(3) Uani 0.40 1 d PG B 2 N72' N 0.2555(12) 0.6548(14) 0.4404(6) 0.083(4) Uani 0.40 1 d P B 2 O73' O 0.3526(14) 0.5756(11) 0.4219(7) 0.115(4) Uani 0.40 1 d P B 2 O74' O 0.1690(7) 0.6564(6) 0.4749(3) 0.0426(15) Uani 0.40 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0180(11) 0.0234(12) 0.0257(13) -0.0007(10) 0.0027(9) -0.0083(10) N2 0.0188(11) 0.0228(12) 0.0251(13) 0.0010(10) 0.0013(9) -0.0069(10) N3 0.0172(11) 0.0239(12) 0.0223(12) 0.0006(9) 0.0010(9) -0.0043(10) N4 0.0192(12) 0.0251(12) 0.0248(13) 0.0010(10) 0.0013(9) -0.0079(10) C5 0.0181(13) 0.0296(15) 0.0274(15) -0.0018(12) 0.0015(11) -0.0081(12) C6 0.0190(14) 0.0326(16) 0.0251(15) -0.0015(12) 0.0004(11) -0.0094(12) C7 0.0195(14) 0.0277(15) 0.0243(15) -0.0017(12) 0.0012(11) -0.0088(12) C8 0.0235(14) 0.0317(16) 0.0261(15) 0.0013(12) 0.0016(11) -0.0131(13) C9 0.0262(15) 0.0256(15) 0.0281(16) 0.0012(12) 0.0012(12) -0.0119(12) C10 0.0200(13) 0.0242(14) 0.0222(14) -0.0011(11) 0.0006(10) -0.0092(11) C11 0.0220(14) 0.0236(14) 0.0237(14) 0.0001(11) -0.0016(11) -0.0076(12) C12 0.0205(14) 0.0235(14) 0.0244(14) 0.0003(11) -0.0003(11) -0.0080(12) C13 0.0215(14) 0.0223(14) 0.0324(16) -0.0001(12) 0.0011(12) -0.0049(12) C14 0.0190(14) 0.0265(15) 0.0329(17) -0.0005(12) 0.0024(11) -0.0048(12) C15 0.0173(13) 0.0255(14) 0.0263(15) -0.0023(11) 0.0008(11) -0.0070(11) C16 0.0188(13) 0.0260(14) 0.0251(15) -0.0022(11) 0.0014(11) -0.0071(12) C17 0.0178(13) 0.0278(15) 0.0237(14) -0.0010(11) 0.0019(10) -0.0089(12) C18 0.0208(14) 0.0273(15) 0.0257(15) 0.0009(12) 0.0004(11) -0.0102(12) C19 0.0222(14) 0.0253(15) 0.0289(16) 0.0032(12) 0.0003(11) -0.0085(12) C20 0.0207(14) 0.0238(14) 0.0220(14) 0.0017(11) 0.0000(10) -0.0072(11) C21 0.0198(14) 0.0240(14) 0.0255(15) 0.0002(11) -0.0021(11) -0.0053(12) C22 0.0203(14) 0.0250(14) 0.0256(15) -0.0001(11) 0.0003(11) -0.0049(12) C23 0.0181(14) 0.0296(16) 0.0341(17) 0.0000(13) 0.0006(12) -0.0029(12) C24 0.0186(14) 0.0305(16) 0.0338(17) 0.0013(13) 0.0025(12) -0.0030(13) C25 0.0160(13) 0.0310(16) 0.0366(17) 0.0085(13) 0.0033(12) -0.0035(12) C26 0.0228(16) 0.0350(18) 0.052(2) 0.0072(15) -0.0006(14) -0.0104(14) C27 0.0231(17) 0.047(2) 0.075(3) 0.019(2) 0.0031(17) -0.0132(16) C28 0.0221(17) 0.059(3) 0.073(3) 0.035(2) 0.0039(18) -0.0051(18) C29 0.044(2) 0.082(3) 0.036(2) 0.012(2) 0.0144(18) 0.004(2) C30 0.0294(18) 0.069(3) 0.0332(19) -0.0029(18) 0.0046(14) -0.0053(18) C31 0.0192(14) 0.0251(15) 0.0315(16) 0.0033(12) -0.0008(11) -0.0096(12) C32 0.0214(14) 0.0279(15) 0.0334(17) -0.0001(12) 0.0008(12) -0.0084(12) C33 0.0225(15) 0.0260(16) 0.052(2) -0.0055(14) 0.0029(14) -0.0078(13) C34 0.0219(15) 0.0258(16) 0.061(2) 0.0100(15) 0.0031(14) -0.0079(13) C35 0.0371(19) 0.0381(19) 0.041(2) 0.0133(15) -0.0003(15) -0.0079(16) C36 0.0367(18) 0.0340(17) 0.0316(18) 0.0051(14) -0.0019(14) -0.0087(15) C37 0.0194(13) 0.0244(14) 0.0267(15) 0.0033(11) 0.0005(11) -0.0064(12) C38 0.0222(14) 0.0280(15) 0.0241(15) 0.0012(12) -0.0003(11) -0.0066(12) C39 0.0240(15) 0.0318(16) 0.0231(15) 0.0033(12) 0.0030(11) -0.0031(13) C40 0.0195(14) 0.0357(17) 0.0319(17) 0.0084(13) 0.0022(12) -0.0060(13) C41 0.0232(15) 0.0383(18) 0.0354(18) 0.0001(14) 0.0017(12) -0.0131(14) C42 0.0234(15) 0.0334(16) 0.0290(16) -0.0034(13) 0.0025(12) -0.0106(13) C43 0.0201(14) 0.0252(14) 0.0245(15) -0.0003(11) 0.0031(11) -0.0067(12) C44 0.0191(13) 0.0290(15) 0.0258(15) -0.0008(12) -0.0006(11) -0.0080(12) C45 0.0218(14) 0.0286(15) 0.0281(16) -0.0004(12) -0.0008(11) -0.0025(12) C46 0.0271(15) 0.0240(15) 0.0300(16) -0.0001(12) 0.0026(12) -0.0064(12) C47 0.0288(16) 0.0289(16) 0.0309(16) -0.0013(13) -0.0003(12) -0.0122(13) C48 0.0230(14) 0.0294(15) 0.0278(16) 0.0025(12) -0.0038(11) -0.0097(12) Zn49 0.01740(16) 0.02304(18) 0.02305(18) 0.00003(12) 0.00177(12) -0.00644(13) N50 0.0225(12) 0.0267(13) 0.0252(13) -0.0026(10) 0.0005(9) -0.0099(10) C51 0.0368(17) 0.0285(16) 0.0252(16) -0.0033(12) 0.0038(12) -0.0158(14) N52 0.060(2) 0.0382(16) 0.0259(14) -0.0086(12) 0.0160(13) -0.0312(15) C53 0.050(2) 0.0364(18) 0.0333(18) -0.0078(14) 0.0136(15) -0.0262(17) C54 0.0374(18) 0.0325(17) 0.0332(17) -0.0054(13) 0.0072(13) -0.0198(15) C55 0.0252(15) 0.0318(16) 0.0278(16) -0.0012(12) 0.0022(12) -0.0145(13) O56 0.088(2) 0.0473(16) 0.0446(16) -0.0233(13) 0.0343(15) -0.0449(16) C57 0.0301(17) 0.046(2) 0.0375(19) -0.0028(16) -0.0013(14) -0.0120(16) C58 0.035(2) 0.069(3) 0.043(2) 0.0014(19) 0.0034(16) -0.025(2) C59 0.052(2) 0.059(3) 0.043(2) 0.0115(18) -0.0087(17) -0.039(2) C60 0.048(2) 0.0374(19) 0.044(2) 0.0018(16) -0.0165(17) -0.0225(17) C61 0.0339(17) 0.0387(18) 0.0289(17) -0.0045(14) -0.0051(13) -0.0162(15) C62 0.0308(16) 0.0379(17) 0.0277(16) 0.0001(13) -0.0054(12) -0.0200(14) N63 0.0367(16) 0.0390(16) 0.0301(15) -0.0024(12) -0.0050(12) -0.0186(13) O64 0.0362(13) 0.0549(16) 0.0356(13) 0.0037(11) 0.0015(10) -0.0197(12) O65 0.0601(18) 0.0325(14) 0.0467(16) -0.0014(11) -0.0019(13) -0.0103(13) C66 0.037(4) 0.079(7) 0.109(8) -0.022(6) -0.007(4) -0.019(4) C67 0.085(6) 0.046(4) 0.091(6) 0.030(4) -0.048(5) -0.048(4) C68 0.059(5) 0.084(7) 0.064(5) -0.015(5) -0.010(4) -0.029(5) C69 0.086(7) 0.101(8) 0.069(6) -0.030(6) 0.002(5) -0.044(6) C70 0.028(3) 0.072(5) 0.043(4) -0.027(3) 0.007(3) -0.001(3) C71 0.031(3) 0.038(3) 0.048(4) -0.002(3) 0.018(3) -0.013(3) N72 0.139(8) 0.091(6) 0.041(4) -0.019(4) 0.039(5) -0.069(6) O73 0.077(4) 0.097(5) 0.058(3) -0.004(3) 0.015(3) -0.033(4) O74 0.083(5) 0.399(16) 0.145(7) 0.198(10) -0.070(5) -0.118(8) C75 0.244(12) 0.065(4) 0.046(3) -0.006(3) -0.011(6) -0.034(7) C76 0.235(10) 0.039(3) 0.031(3) -0.004(2) -0.021(5) -0.021(5) C77 0.218(10) 0.089(5) 0.033(3) -0.004(3) -0.007(4) -0.064(6) N78 0.134(10) 0.086(7) 0.019(3) -0.008(4) 0.002(5) -0.082(8) O79 0.187(10) 0.160(9) 0.043(4) -0.013(5) 0.004(5) -0.141(8) O80 0.087(6) 0.163(10) 0.047(4) -0.023(5) 0.010(4) -0.070(6) C66' 0.150(19) 0.087(13) 0.163(19) -0.059(13) -0.113(17) 0.029(13) C67' 0.061(8) 0.108(12) 0.061(8) -0.024(8) -0.009(6) -0.020(8) C68' 0.072(8) 0.051(6) 0.053(7) -0.003(5) -0.018(6) -0.027(6) C69' 0.065(8) 0.143(16) 0.042(7) -0.038(9) -0.018(6) 0.001(9) C70' 0.030(5) 0.188(17) 0.047(7) 0.049(9) -0.013(5) -0.033(8) C71' 0.068(8) 0.048(6) 0.056(7) 0.016(5) -0.029(6) -0.024(6) N72' 0.053(7) 0.124(12) 0.086(8) 0.026(8) -0.023(6) -0.041(8) O73' 0.115(10) 0.091(8) 0.168(12) 0.051(8) -0.065(9) -0.058(8) O74' 0.055(4) 0.048(4) 0.031(3) 0.007(3) 0.000(3) -0.028(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.362(4) . ? N1 C7 1.376(4) . ? N1 Zn49 2.061(2) . ? N2 C15 1.374(4) . ? N2 C12 1.374(4) . ? N2 Zn49 2.053(2) . ? N3 C20 1.367(4) . ? N3 C17 1.377(3) . ? N3 Zn49 2.074(2) . ? N4 C5 1.377(4) . ? N4 C22 1.377(4) . ? N4 Zn49 2.073(2) . ? C5 C6 1.397(4) . ? C5 C24 1.441(4) . ? C6 C7 1.406(4) . ? C6 C25 1.506(4) . ? C7 C8 1.441(4) . ? C8 C9 1.353(4) . ? C8 H8 0.9500 . ? C9 C10 1.454(4) . ? C9 H9 0.9500 . ? C10 C11 1.405(4) . ? C11 C12 1.409(4) . ? C11 C31 1.493(4) . ? C12 C13 1.447(4) . ? C13 C14 1.344(4) . ? C13 H13 0.9500 . ? C14 C15 1.450(4) . ? C14 H14 0.9500 . ? C15 C16 1.400(4) . ? C16 C17 1.405(4) . ? C16 C37 1.500(4) . ? C17 C18 1.448(4) . ? C18 C19 1.353(4) . ? C18 H18 0.9500 . ? C19 C20 1.447(4) . ? C19 H19 0.9500 . ? C20 C21 1.414(4) . ? C21 C22 1.409(4) . ? C21 C43 1.489(4) . ? C22 C23 1.448(4) . ? C23 C24 1.342(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.376(5) . ? C25 C26 1.394(5) . ? C26 C27 1.389(5) . ? C26 H26 0.9500 . ? C27 C28 1.361(7) . ? C27 H27 0.9500 . ? C28 C29 1.363(7) . ? C28 H28 0.9500 . ? C29 C30 1.412(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.391(4) . ? C31 C36 1.390(5) . ? C32 C33 1.396(5) . ? C32 H32 0.9500 . ? C33 C34 1.379(5) . ? C33 H33 0.9500 . ? C34 C35 1.382(5) . ? C34 H34 0.9500 . ? C35 C36 1.391(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.392(4) . ? C37 C38 1.394(4) . ? C38 C39 1.395(4) . ? C38 H38 0.9500 . ? C39 C40 1.383(5) . ? C39 H39 0.9500 . ? C40 C41 1.383(5) . ? C40 H40 0.9500 . ? C41 C42 1.396(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.398(4) . ? C43 C48 1.403(4) . ? C44 C45 1.387(4) . ? C44 H44 0.9500 . ? C45 C46 1.393(5) . ? C45 H45 0.9500 . ? C46 C47 1.389(5) . ? C46 H46 0.9500 . ? C47 C48 1.386(4) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N50 2.237(2) . ? N50 C51 1.303(4) . ? N50 C55 1.374(4) . ? C51 N52 1.345(4) . ? C51 H51 0.9500 . ? N52 C53 1.385(4) . ? N52 H52 0.9353 . ? C53 O56 1.241(4) . ? C53 C54 1.421(5) . ? C54 C55 1.355(4) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C57 C62 1.386(5) . ? C57 C58 1.386(6) . ? C57 H57 0.9500 . ? C58 C59 1.382(6) . ? C58 H58 0.9500 . ? C59 C60 1.385(6) . ? C59 H59 0.9500 . ? C60 C61 1.384(5) . ? C60 H60 0.9500 . ? C61 C62 1.384(5) . ? C61 H61 0.9500 . ? C62 N63 1.470(4) . ? N63 O64 1.230(4) . ? N63 O65 1.230(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 N1 C7 107.0(2) . . ? C10 N1 Zn49 126.38(19) . . ? C7 N1 Zn49 126.0(2) . . ? C15 N2 C12 106.8(2) . . ? C15 N2 Zn49 126.8(2) . . ? C12 N2 Zn49 126.05(19) . . ? C20 N3 C17 106.7(2) . . ? C20 N3 Zn49 126.71(19) . . ? C17 N3 Zn49 126.6(2) . . ? C5 N4 C22 106.8(2) . . ? C5 N4 Zn49 124.9(2) . . ? C22 N4 Zn49 126.71(19) . . ? N4 C5 C6 126.3(3) . . ? N4 C5 C24 109.1(3) . . ? C6 C5 C24 124.6(3) . . ? C5 C6 C7 125.9(3) . . ? C5 C6 C25 117.4(3) . . ? C7 C6 C25 116.6(3) . . ? N1 C7 C6 125.1(3) . . ? N1 C7 C8 109.6(3) . . ? C6 C7 C8 125.3(3) . . ? C9 C8 C7 107.1(3) . . ? C9 C8 H8 126.5 . . ? C7 C8 H8 126.5 . . ? C8 C9 C10 107.0(3) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? N1 C10 C11 125.7(3) . . ? N1 C10 C9 109.4(2) . . ? C11 C10 C9 124.8(3) . . ? C10 C11 C12 124.9(3) . . ? C10 C11 C31 118.0(3) . . ? C12 C11 C31 117.1(3) . . ? N2 C12 C11 126.1(3) . . ? N2 C12 C13 109.4(2) . . ? C11 C12 C13 124.4(3) . . ? C14 C13 C12 107.2(3) . . ? C14 C13 H13 126.4 . . ? C12 C13 H13 126.4 . . ? C13 C14 C15 107.4(3) . . ? C13 C14 H14 126.3 . . ? C15 C14 H14 126.3 . . ? N2 C15 C16 126.0(3) . . ? N2 C15 C14 109.2(3) . . ? C16 C15 C14 124.8(3) . . ? C15 C16 C17 125.3(3) . . ? C15 C16 C37 117.6(3) . . ? C17 C16 C37 117.2(3) . . ? N3 C17 C16 125.6(3) . . ? N3 C17 C18 109.5(3) . . ? C16 C17 C18 124.9(3) . . ? C19 C18 C17 107.0(3) . . ? C19 C18 H18 126.5 . . ? C17 C18 H18 126.5 . . ? C18 C19 C20 107.1(3) . . ? C18 C19 H19 126.4 . . ? C20 C19 H19 126.4 . . ? N3 C20 C21 126.1(3) . . ? N3 C20 C19 109.7(2) . . ? C21 C20 C19 124.1(3) . . ? C22 C21 C20 124.8(3) . . ? C22 C21 C43 118.8(3) . . ? C20 C21 C43 116.3(3) . . ? N4 C22 C21 125.5(3) . . ? N4 C22 C23 109.1(3) . . ? C21 C22 C23 125.3(3) . . ? C24 C23 C22 107.2(3) . . ? C24 C23 H23 126.4 . . ? C22 C23 H23 126.4 . . ? C23 C24 C5 107.8(3) . . ? C23 C24 H24 126.1 . . ? C5 C24 H24 126.1 . . ? C30 C25 C26 118.9(3) . . ? C30 C25 C6 120.5(3) . . ? C26 C25 C6 120.7(3) . . ? C27 C26 C25 121.0(4) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C26 119.5(4) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C29 C28 C27 120.8(4) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C28 C29 C30 120.3(4) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C25 C30 C29 119.5(4) . . ? C25 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C32 C31 C36 118.5(3) . . ? C32 C31 C11 119.9(3) . . ? C36 C31 C11 121.5(3) . . ? C31 C32 C33 120.8(3) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 120.1(3) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 119.6(3) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C34 C35 C36 120.5(3) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.7 . . ? C31 C36 C35 120.5(3) . . ? C31 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? C42 C37 C38 118.6(3) . . ? C42 C37 C16 120.4(3) . . ? C38 C37 C16 121.0(3) . . ? C37 C38 C39 120.5(3) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C40 C39 C38 120.1(3) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.1(3) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C40 C41 C42 119.7(3) . . ? C40 C41 H41 120.1 . . ? C42 C41 H41 120.1 . . ? C37 C42 C41 120.9(3) . . ? C37 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C44 C43 C48 117.8(3) . . ? C44 C43 C21 123.1(3) . . ? C48 C43 C21 119.0(3) . . ? C45 C44 C43 120.9(3) . . ? C45 C44 H44 119.5 . . ? C43 C44 H44 119.5 . . ? C44 C45 C46 120.6(3) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C47 C46 C45 119.2(3) . . ? C47 C46 H46 120.4 . . ? C45 C46 H46 120.4 . . ? C48 C47 C46 120.3(3) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C43 121.2(3) . . ? C47 C48 H48 119.4 . . ? C43 C48 H48 119.4 . . ? N2 Zn49 N1 89.39(9) . . ? N2 Zn49 N4 162.38(10) . . ? N1 Zn49 N4 89.54(10) . . ? N2 Zn49 N3 89.12(9) . . ? N1 Zn49 N3 168.96(10) . . ? N4 Zn49 N3 88.57(9) . . ? N2 Zn49 N50 108.42(10) . . ? N1 Zn49 N50 93.38(9) . . ? N4 Zn49 N50 89.20(9) . . ? N3 Zn49 N50 97.47(9) . . ? C51 N50 C55 115.5(3) . . ? C51 N50 Zn49 119.0(2) . . ? C55 N50 Zn49 119.3(2) . . ? N50 C51 N52 124.2(3) . . ? N50 C51 H51 117.9 . . ? N52 C51 H51 117.9 . . ? C51 N52 C53 122.8(3) . . ? C51 N52 H52 120.0 . . ? C53 N52 H52 116.7 . . ? O56 C53 N52 120.0(3) . . ? O56 C53 C54 126.2(3) . . ? N52 C53 C54 113.8(3) . . ? C55 C54 C53 119.7(3) . . ? C55 C54 H54 120.2 . . ? C53 C54 H54 120.2 . . ? C54 C55 N50 124.0(3) . . ? C54 C55 H55 118.0 . . ? N50 C55 H55 118.0 . . ? C62 C57 C58 117.8(4) . . ? C62 C57 H57 121.1 . . ? C58 C57 H57 121.1 . . ? C59 C58 C57 120.4(4) . . ? C59 C58 H58 119.8 . . ? C57 C58 H58 119.8 . . ? C58 C59 C60 120.6(4) . . ? C58 C59 H59 119.7 . . ? C60 C59 H59 119.7 . . ? C61 C60 C59 120.1(4) . . ? C61 C60 H60 119.9 . . ? C59 C60 H60 119.9 . . ? C60 C61 C62 118.2(3) . . ? C60 C61 H61 120.9 . . ? C62 C61 H61 120.9 . . ? C57 C62 C61 122.8(3) . . ? C57 C62 N63 118.4(3) . . ? C61 C62 N63 118.8(3) . . ? O64 N63 O65 123.7(3) . . ? O64 N63 C62 117.8(3) . . ? O65 N63 C62 118.5(3) . . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 1.355 _refine_diff_density_min -0.675 _refine_diff_density_rms 0.073 #===END==== data_Compound-13 _database_code_CSD 165280 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H53 Cl Mn N11 O10' _chemical_formula_weight 1346.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 11.0070(4) _cell_length_b 11.3980(4) _cell_length_c 14.2290(5) _cell_angle_alpha 112.870(2) _cell_angle_beta 97.8770(14) _cell_angle_gamma 96.6580(15) _cell_volume 1601.04(10) _cell_formula_units_Z 1 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 6633 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.49 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'dark-red' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 0.320 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9101 _exptl_absorpt_correction_T_max 0.9687 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6633 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0695 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.49 _reflns_number_total 6633 _reflns_number_gt 5505 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'DIRDIF-96' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.4275P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.45(4) _refine_ls_number_reflns 6633 _refine_ls_number_parameters 872 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0613 _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.1084 _refine_ls_wR_factor_gt 0.0997 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.1006(4) 0.2242(3) 0.8970(3) 0.0142(8) Uani 1 1 d . . . N2 N 0.0349(4) 0.3930(3) 0.8034(3) 0.0134(8) Uani 1 1 d . . . N3 N 0.2255(3) 0.3298(3) 0.6851(3) 0.0138(8) Uani 1 1 d . . . N4 N 0.2932(4) 0.1632(3) 0.7809(3) 0.0151(8) Uani 1 1 d . . . C5 C 0.3077(4) 0.0820(4) 0.8307(3) 0.0175(9) Uani 1 1 d . . . C6 C 0.2362(4) 0.0656(4) 0.8994(3) 0.0173(9) Uani 1 1 d . . . C7 C 0.1416(4) 0.1344(4) 0.9310(3) 0.0163(9) Uani 1 1 d . . . C8 C 0.0762(4) 0.1274(4) 1.0102(3) 0.0179(9) Uani 1 1 d . . . H8 H 0.0872 0.0737 1.0466 0.021 Uiso 1 1 calc R . . C9 C -0.0033(5) 0.2108(4) 1.0231(4) 0.0191(10) Uani 1 1 d . . . H9 H -0.0584 0.2274 1.0707 0.023 Uiso 1 1 calc R . . C10 C 0.0099(4) 0.2703(4) 0.9520(3) 0.0149(9) Uani 1 1 d . . . C11 C -0.0606(4) 0.3599(4) 0.9400(3) 0.0153(9) Uani 1 1 d . . . C12 C -0.0489(4) 0.4152(4) 0.8694(3) 0.0165(9) Uani 1 1 d . . . C13 C -0.1234(5) 0.5032(4) 0.8537(4) 0.0202(10) Uani 1 1 d . . . H13 H -0.1874 0.5343 0.8899 0.024 Uiso 1 1 calc R . . C14 C -0.0861(5) 0.5343(5) 0.7776(4) 0.0220(10) Uani 1 1 d . . . H14 H -0.1190 0.5909 0.7507 0.026 Uiso 1 1 calc R . . C15 C 0.0129(4) 0.4650(4) 0.7459(4) 0.0180(9) Uani 1 1 d . . . C16 C 0.0783(4) 0.4739(4) 0.6708(4) 0.0199(10) Uani 1 1 d . . . C17 C 0.1766(4) 0.4095(4) 0.6434(3) 0.0156(9) Uani 1 1 d . . . C18 C 0.2447(4) 0.4181(4) 0.5656(4) 0.0197(10) Uani 1 1 d . . . H18 H 0.2295 0.4658 0.5247 0.024 Uiso 1 1 calc R . . C19 C 0.3343(4) 0.3453(4) 0.5620(3) 0.0178(10) Uani 1 1 d . . . H19 H 0.3940 0.3331 0.5185 0.021 Uiso 1 1 calc R . . C20 C 0.3227(4) 0.2901(4) 0.6355(3) 0.0161(9) Uani 1 1 d . . . C21 C 0.3992(4) 0.2090(4) 0.6528(3) 0.0170(9) Uani 1 1 d . . . C22 C 0.3840(4) 0.1501(4) 0.7216(3) 0.0172(9) Uani 1 1 d . . . C23 C 0.4580(5) 0.0603(5) 0.7362(4) 0.0228(10) Uani 1 1 d . . . H23 H 0.5275 0.0358 0.7053 0.027 Uiso 1 1 calc R . . C24 C 0.4103(5) 0.0171(5) 0.8023(4) 0.0228(10) Uani 1 1 d . . . H24 H 0.4390 -0.0444 0.8255 0.027 Uiso 1 1 calc R . . C25 C 0.2583(4) -0.0310(4) 0.9441(3) 0.0192(9) Uani 1 1 d . . . C26 C 0.3611(5) -0.0070(5) 1.0208(4) 0.0257(10) Uani 1 1 d . . . H26 H 0.4244 0.0669 1.0402 0.031 Uiso 1 1 calc R . . C27 C 0.3724(5) -0.0914(5) 1.0699(4) 0.0346(12) Uani 1 1 d . . . H27 H 0.4427 -0.0742 1.1234 0.042 Uiso 1 1 calc R . . C28 C 0.2824(5) -0.1983(5) 1.0410(4) 0.0315(11) Uani 1 1 d . . . H28 H 0.2890 -0.2536 1.0763 0.038 Uiso 1 1 calc R . . C29 C 0.1828(5) -0.2274(5) 0.9620(4) 0.0311(11) Uani 1 1 d . . . H29 H 0.1231 -0.3048 0.9401 0.037 Uiso 1 1 calc R . . C30 C 0.1689(5) -0.1424(5) 0.9135(4) 0.0283(10) Uani 1 1 d . . . H30 H 0.0986 -0.1609 0.8598 0.034 Uiso 1 1 calc R . . C31 C -0.1536(4) 0.3951(4) 1.0094(4) 0.0190(10) Uani 1 1 d . . . C32 C -0.2747(5) 0.3243(5) 0.9788(4) 0.0290(11) Uani 1 1 d . . . H32 H -0.3031 0.2606 0.9096 0.035 Uiso 1 1 calc R . . C33 C -0.3533(5) 0.3462(5) 1.0486(5) 0.0368(13) Uani 1 1 d . . . H33 H -0.4351 0.2958 1.0278 0.044 Uiso 1 1 calc R . . C34 C -0.3145(6) 0.4406(6) 1.1485(5) 0.0376(13) Uani 1 1 d . . . H34 H -0.3691 0.4545 1.1965 0.045 Uiso 1 1 calc R . . C35 C -0.1969(6) 0.5144(6) 1.1784(4) 0.0391(13) Uani 1 1 d . . . H35 H -0.1712 0.5813 1.2466 0.047 Uiso 1 1 calc R . . C36 C -0.1149(5) 0.4921(5) 1.1099(4) 0.0270(11) Uani 1 1 d . . . H36 H -0.0331 0.5426 1.1313 0.032 Uiso 1 1 calc R . . C37 C 0.0408(5) 0.5537(5) 0.6137(4) 0.0236(10) Uani 1 1 d . . . C38 C 0.1187(5) 0.6703(5) 0.6327(4) 0.0350(12) Uani 1 1 d . . . H38 H 0.1890 0.7043 0.6885 0.042 Uiso 1 1 calc R . . C39 C 0.0936(6) 0.7364(5) 0.5705(5) 0.0436(14) Uani 1 1 d . . . H39 H 0.1468 0.8152 0.5835 0.052 Uiso 1 1 calc R . . C40 C -0.0094(6) 0.6868(6) 0.4891(5) 0.0441(15) Uani 1 1 d . . . H40 H -0.0244 0.7296 0.4443 0.053 Uiso 1 1 calc R . . C41 C -0.0893(5) 0.5766(7) 0.4731(5) 0.0477(16) Uani 1 1 d . . . H41 H -0.1619 0.5454 0.4195 0.057 Uiso 1 1 calc R . . C42 C -0.0643(5) 0.5102(6) 0.5354(4) 0.0339(12) Uani 1 1 d . . . H42 H -0.1203 0.4338 0.5239 0.041 Uiso 1 1 calc R . . C43 C 0.5014(5) 0.1832(5) 0.5926(3) 0.0183(9) Uani 1 1 d . . . C44 C 0.4732(5) 0.0964(5) 0.4874(4) 0.0257(11) Uani 1 1 d . . . H44 H 0.3916 0.0465 0.4565 0.031 Uiso 1 1 calc R . . C45 C 0.5658(5) 0.0840(5) 0.4287(4) 0.0326(12) Uani 1 1 d . . . H45 H 0.5468 0.0260 0.3572 0.039 Uiso 1 1 calc R . . C46 C 0.6843(5) 0.1546(5) 0.4729(4) 0.0312(11) Uani 1 1 d . . . H46 H 0.7461 0.1473 0.4314 0.037 Uiso 1 1 calc R . . C47 C 0.7139(5) 0.2359(5) 0.5770(4) 0.0300(11) Uani 1 1 d . . . H47 H 0.7972 0.2808 0.6082 0.036 Uiso 1 1 calc R . . C48 C 0.6214(4) 0.2528(5) 0.6374(4) 0.0226(10) Uani 1 1 d . . . H48 H 0.6411 0.3117 0.7086 0.027 Uiso 1 1 calc R . . Mn49 Mn 0.1640 0.2780 0.7920 0.01340(13) Uani 1 1 d . . . N50 N 0.3089(4) 0.4453(3) 0.9269(3) 0.0146(8) Uani 1 1 d . . . C51 C 0.3051(4) 0.4752(4) 1.0276(3) 0.0170(9) Uani 1 1 d . . . H51 H 0.2354 0.4344 1.0435 0.020 Uiso 1 1 calc R . . C52 C 0.3968(4) 0.5617(4) 1.1088(3) 0.0177(9) Uani 1 1 d . . . H52 H 0.3895 0.5809 1.1788 0.021 Uiso 1 1 calc R . . C53 C 0.5011(4) 0.6210(4) 1.0868(4) 0.0177(10) Uani 1 1 d . . . C54 C 0.5046(5) 0.5929(5) 0.9838(4) 0.0220(11) Uani 1 1 d . . . H54 H 0.5729 0.6330 0.9659 0.026 Uiso 1 1 calc R . . C55 C 0.4068(5) 0.5052(5) 0.9062(4) 0.0221(10) Uani 1 1 d . . . H55 H 0.4100 0.4873 0.8356 0.027 Uiso 1 1 calc R . . C56 C 0.6052(5) 0.7093(4) 1.1690(4) 0.0223(10) Uani 1 1 d . . . H56 H 0.6735 0.7489 1.1508 0.027 Uiso 1 1 calc R . . N57 N 0.6061(4) 0.7342(4) 1.2639(3) 0.0214(9) Uani 1 1 d . . . N58 N 0.7177(4) 0.8174(4) 1.3280(3) 0.0221(9) Uani 1 1 d . . . C59 C 0.7190(4) 0.8440(4) 1.4242(3) 0.0188(9) Uani 1 1 d . . . H59 H 0.6501 0.8071 1.4436 0.023 Uiso 1 1 calc R . . C60 C 0.8251(5) 0.9305(4) 1.5047(4) 0.0186(10) Uani 1 1 d . . . C61 C 0.9318(5) 0.9794(4) 1.4812(3) 0.0207(10) Uani 1 1 d . . . H61 H 0.9408 0.9534 1.4109 0.025 Uiso 1 1 calc R . . C62 C 1.0247(4) 1.0658(4) 1.5606(3) 0.0197(10) Uani 1 1 d . . . H62 H 1.0977 1.0985 1.5433 0.024 Uiso 1 1 calc R . . N63 N 1.0180(4) 1.1068(4) 1.6619(3) 0.0175(8) Uani 1 1 d . . . C64 C 0.9161(4) 1.0560(5) 1.6836(4) 0.0209(10) Uani 1 1 d . . . H64 H 0.9103 1.0819 1.7546 0.025 Uiso 1 1 calc R . . C65 C 0.8184(5) 0.9676(5) 1.6086(4) 0.0234(11) Uani 1 1 d . . . H65 H 0.7481 0.9330 1.6278 0.028 Uiso 1 1 calc R . . Cl66 Cl 0.18673(15) -0.20718(13) 0.31220(10) 0.0304(3) Uani 1 1 d . . . O67 O 0.2047(4) -0.1359(4) 0.4229(3) 0.0476(10) Uani 1 1 d . . . O68 O 0.0650(5) -0.2008(5) 0.2676(4) 0.0827(19) Uani 1 1 d . . . O69 O 0.1949(4) -0.3394(4) 0.2876(4) 0.0558(11) Uani 1 1 d . . . O70 O 0.2814(5) -0.1508(5) 0.2759(3) 0.0728(15) Uani 1 1 d . . . C71 C 0.5913(5) -0.4510(6) 0.5634(4) 0.0356(13) Uani 1 1 d . . . H71 H 0.6475 -0.4959 0.5866 0.043 Uiso 1 1 calc R . . C72 C 0.5644(6) -0.4705(7) 0.4593(5) 0.0506(17) Uani 1 1 d . . . H72 H 0.6027 -0.5302 0.4105 0.061 Uiso 1 1 calc R . . C73 C 0.4843(6) -0.4056(7) 0.4260(5) 0.0534(18) Uani 1 1 d . . . H73 H 0.4668 -0.4204 0.3546 0.064 Uiso 1 1 calc R . . C74 C 0.4285(6) -0.3177(6) 0.4970(5) 0.0496(17) Uani 1 1 d . . . H74 H 0.3732 -0.2719 0.4739 0.060 Uiso 1 1 calc R . . C75 C 0.4525(5) -0.2958(5) 0.6018(5) 0.0371(13) Uani 1 1 d . . . H75 H 0.4147 -0.2361 0.6510 0.045 Uiso 1 1 calc R . . C76 C 0.5336(5) -0.3648(5) 0.6310(4) 0.0274(11) Uani 1 1 d . . . N77 N 0.5556(5) -0.3478(5) 0.7404(4) 0.0321(10) Uani 1 1 d . . . O78 O 0.6206(4) -0.4140(5) 0.7656(4) 0.0537(12) Uani 1 1 d . . . O79 O 0.5060(5) -0.2703(4) 0.8007(4) 0.0597(13) Uani 1 1 d . . . C80 C 0.8577(5) -0.1316(5) 1.0047(5) 0.0361(13) Uani 1 1 d . . . H80 H 0.9039 -0.1896 0.9629 0.043 Uiso 1 1 calc R . . C81 C 0.8651(6) -0.1061(6) 1.1101(5) 0.0464(17) Uani 1 1 d . . . H81 H 0.9173 -0.1471 1.1416 0.056 Uiso 1 1 calc R . . C82 C 0.7970(6) -0.0218(6) 1.1681(5) 0.0474(16) Uani 1 1 d . . . H82 H 0.8026 -0.0065 1.2392 0.057 Uiso 1 1 calc R . . C83 C 0.7220(6) 0.0403(6) 1.1276(5) 0.0453(15) Uani 1 1 d . . . H83 H 0.6765 0.0987 1.1698 0.054 Uiso 1 1 calc R . . C84 C 0.7128(5) 0.0170(6) 1.0231(5) 0.0361(13) Uani 1 1 d . . . H84 H 0.6608 0.0592 0.9928 0.043 Uiso 1 1 calc R . . C85 C 0.7800(5) -0.0683(5) 0.9643(4) 0.0295(12) Uani 1 1 d . . . N86 N 0.7724(4) -0.0880(5) 0.8552(4) 0.0332(11) Uani 1 1 d . . . O87 O 0.8307(5) -0.1638(5) 0.8026(4) 0.0579(13) Uani 1 1 d . . . O88 O 0.7104(4) -0.0243(5) 0.8228(4) 0.0544(12) Uani 1 1 d . . . C89 C 0.2281(5) -0.8507(5) 0.2846(4) 0.0344(12) Uani 1 1 d . . . H89 H 0.2766 -0.9162 0.2775 0.041 Uiso 1 1 calc R . . C90 C 0.1126(6) -0.8592(6) 0.3117(4) 0.0478(15) Uani 1 1 d . . . H90 H 0.0808 -0.9325 0.3231 0.057 Uiso 1 1 calc R . . C91 C 0.0427(6) -0.7638(7) 0.3225(5) 0.0552(17) Uani 1 1 d . . . H91 H -0.0360 -0.7713 0.3420 0.066 Uiso 1 1 calc R . . C92 C 0.0871(6) -0.6561(6) 0.3047(4) 0.0464(15) Uani 1 1 d . . . H92 H 0.0385 -0.5905 0.3120 0.056 Uiso 1 1 calc R . . C93 C 0.2007(5) -0.6446(5) 0.2768(4) 0.0366(12) Uani 1 1 d . . . H93 H 0.2315 -0.5723 0.2636 0.044 Uiso 1 1 calc R . . C94 C 0.2697(5) -0.7418(5) 0.2683(4) 0.0275(10) Uani 1 1 d . . . N95 N 0.3896(4) -0.7314(4) 0.2379(3) 0.0344(9) Uani 1 1 d . . . O96 O 0.4667(4) -0.7908(4) 0.2601(3) 0.0464(10) Uani 1 1 d . . . O97 O 0.4096(4) -0.6636(4) 0.1902(3) 0.0530(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0131(18) 0.0143(18) 0.0130(17) 0.0041(16) -0.0004(14) 0.0031(14) N2 0.0125(18) 0.0152(18) 0.0135(17) 0.0075(15) 0.0032(14) 0.0004(14) N3 0.0110(18) 0.0151(18) 0.0146(17) 0.0067(16) 0.0006(14) -0.0003(14) N4 0.0161(19) 0.0160(18) 0.0144(18) 0.0076(16) 0.0023(15) 0.0032(15) C5 0.019(2) 0.018(2) 0.014(2) 0.0061(19) 0.0034(17) 0.0028(18) C6 0.017(2) 0.015(2) 0.018(2) 0.0064(18) -0.0008(17) 0.0028(17) C7 0.017(2) 0.0112(19) 0.018(2) 0.0054(18) -0.0024(17) -0.0002(17) C8 0.020(2) 0.020(2) 0.017(2) 0.0112(19) 0.0032(18) 0.0027(18) C9 0.022(2) 0.019(2) 0.017(2) 0.010(2) 0.0015(19) 0.0010(19) C10 0.016(2) 0.018(2) 0.0091(19) 0.0046(18) 0.0043(16) 0.0000(17) C11 0.013(2) 0.013(2) 0.016(2) 0.0029(18) 0.0025(16) -0.0018(16) C12 0.015(2) 0.017(2) 0.015(2) 0.0054(19) 0.0026(17) 0.0015(17) C13 0.019(2) 0.023(2) 0.022(2) 0.011(2) 0.0072(19) 0.0075(19) C14 0.023(3) 0.022(2) 0.029(3) 0.016(2) 0.009(2) 0.008(2) C15 0.017(2) 0.019(2) 0.020(2) 0.011(2) 0.0000(18) 0.0045(18) C16 0.022(2) 0.020(2) 0.018(2) 0.0087(19) 0.0037(18) 0.0045(18) C17 0.015(2) 0.017(2) 0.015(2) 0.0055(18) 0.0052(16) 0.0029(17) C18 0.022(2) 0.021(2) 0.019(2) 0.011(2) 0.0068(18) 0.0023(19) C19 0.018(2) 0.020(2) 0.016(2) 0.008(2) 0.0049(18) 0.0002(19) C20 0.011(2) 0.019(2) 0.017(2) 0.0068(19) 0.0003(17) -0.0008(17) C21 0.019(2) 0.017(2) 0.013(2) 0.0057(18) 0.0004(17) 0.0005(17) C22 0.017(2) 0.017(2) 0.017(2) 0.0059(19) 0.0031(17) 0.0042(18) C23 0.021(2) 0.028(3) 0.025(2) 0.014(2) 0.008(2) 0.010(2) C24 0.027(3) 0.025(2) 0.020(2) 0.010(2) 0.006(2) 0.014(2) C25 0.023(2) 0.020(2) 0.020(2) 0.0119(19) 0.0075(17) 0.0084(18) C26 0.027(3) 0.026(2) 0.027(2) 0.014(2) 0.003(2) 0.007(2) C27 0.040(3) 0.037(3) 0.034(3) 0.021(3) 0.003(2) 0.015(2) C28 0.043(3) 0.029(3) 0.035(3) 0.021(2) 0.014(2) 0.016(2) C29 0.033(3) 0.023(2) 0.041(3) 0.017(2) 0.004(2) 0.003(2) C30 0.030(3) 0.025(2) 0.032(3) 0.015(2) 0.003(2) 0.005(2) C31 0.018(2) 0.019(2) 0.026(2) 0.013(2) 0.0072(18) 0.0089(18) C32 0.029(3) 0.023(2) 0.032(3) 0.006(2) 0.012(2) 0.006(2) C33 0.031(3) 0.039(3) 0.062(4) 0.035(3) 0.028(3) 0.016(2) C34 0.044(3) 0.045(3) 0.043(3) 0.027(3) 0.030(3) 0.026(3) C35 0.050(4) 0.047(3) 0.026(3) 0.013(3) 0.020(2) 0.025(3) C36 0.033(3) 0.029(3) 0.021(2) 0.010(2) 0.008(2) 0.011(2) C37 0.024(2) 0.029(2) 0.031(2) 0.019(2) 0.016(2) 0.015(2) C38 0.046(3) 0.034(3) 0.039(3) 0.024(3) 0.016(2) 0.013(2) C39 0.064(4) 0.034(3) 0.057(4) 0.033(3) 0.035(3) 0.022(3) C40 0.061(4) 0.058(4) 0.051(4) 0.045(3) 0.035(3) 0.044(3) C41 0.033(3) 0.088(5) 0.062(4) 0.062(4) 0.023(3) 0.033(3) C42 0.023(2) 0.057(3) 0.040(3) 0.038(3) 0.008(2) 0.012(2) C43 0.023(2) 0.021(2) 0.015(2) 0.011(2) 0.0070(18) 0.0057(18) C44 0.026(3) 0.027(2) 0.022(2) 0.008(2) 0.0023(19) 0.010(2) C45 0.040(3) 0.040(3) 0.024(2) 0.013(2) 0.013(2) 0.024(2) C46 0.031(3) 0.045(3) 0.037(3) 0.028(3) 0.021(2) 0.022(2) C47 0.018(2) 0.035(3) 0.045(3) 0.022(3) 0.012(2) 0.006(2) C48 0.023(2) 0.025(2) 0.022(2) 0.010(2) 0.0096(18) 0.0044(18) Mn49 0.0141(3) 0.0138(3) 0.0125(3) 0.0061(2) 0.00185(19) 0.0017(2) N50 0.0158(19) 0.0119(16) 0.0139(17) 0.0046(15) -0.0010(14) 0.0018(14) C51 0.018(2) 0.017(2) 0.015(2) 0.0058(18) 0.0047(17) 0.0000(17) C52 0.020(2) 0.017(2) 0.014(2) 0.0051(18) 0.0005(17) 0.0009(18) C53 0.018(2) 0.017(2) 0.016(2) 0.0075(19) -0.0018(18) 0.0006(18) C54 0.019(2) 0.020(2) 0.021(2) 0.007(2) -0.0017(19) -0.0068(19) C55 0.022(2) 0.026(2) 0.013(2) 0.006(2) 0.0004(18) -0.0054(19) C56 0.021(2) 0.021(2) 0.020(2) 0.005(2) 0.0008(19) -0.0003(19) N57 0.019(2) 0.0195(19) 0.0152(18) 0.0001(16) -0.0040(15) -0.0027(16) N58 0.017(2) 0.021(2) 0.0196(19) 0.0036(17) -0.0041(16) -0.0023(16) C59 0.019(2) 0.020(2) 0.014(2) 0.0061(19) -0.0005(18) -0.0018(18) C60 0.016(2) 0.015(2) 0.020(2) 0.005(2) 0.0005(18) 0.0007(17) C61 0.023(2) 0.020(2) 0.012(2) 0.0011(19) 0.0018(18) -0.0004(18) C62 0.017(2) 0.022(2) 0.016(2) 0.0053(19) 0.0003(18) -0.0028(18) N63 0.0175(19) 0.0171(18) 0.0134(17) 0.0042(16) 0.0001(14) -0.0028(15) C64 0.018(2) 0.025(2) 0.015(2) 0.006(2) 0.0003(18) -0.0055(18) C65 0.022(3) 0.031(3) 0.015(2) 0.011(2) 0.0015(18) -0.002(2) Cl66 0.0342(8) 0.0305(6) 0.0302(7) 0.0167(6) 0.0053(5) 0.0062(5) O67 0.056(2) 0.051(2) 0.0299(19) 0.0098(19) 0.0182(17) -0.0007(19) O68 0.073(3) 0.059(3) 0.086(4) 0.012(3) -0.040(3) 0.030(3) O69 0.070(3) 0.0231(19) 0.069(3) 0.015(2) 0.005(2) 0.0125(19) O70 0.102(4) 0.062(3) 0.042(2) 0.011(2) 0.037(2) -0.021(3) C71 0.029(3) 0.034(3) 0.043(3) 0.017(3) 0.010(2) 0.001(2) C72 0.048(4) 0.055(4) 0.037(3) 0.012(3) 0.014(3) -0.013(3) C73 0.054(4) 0.060(4) 0.033(3) 0.021(3) -0.010(3) -0.022(3) C74 0.042(4) 0.051(4) 0.058(4) 0.037(3) -0.013(3) -0.013(3) C75 0.037(3) 0.031(3) 0.046(3) 0.024(3) -0.002(2) -0.002(2) C76 0.029(3) 0.025(2) 0.026(2) 0.013(2) 0.001(2) -0.006(2) N77 0.037(3) 0.031(2) 0.032(2) 0.016(2) 0.009(2) 0.003(2) O78 0.046(3) 0.084(3) 0.053(3) 0.049(3) 0.008(2) 0.023(2) O79 0.109(4) 0.044(3) 0.045(2) 0.027(2) 0.036(3) 0.033(3) C80 0.026(3) 0.037(3) 0.052(3) 0.029(3) 0.002(2) 0.000(2) C81 0.037(3) 0.050(4) 0.057(4) 0.040(3) -0.012(3) -0.011(3) C82 0.054(4) 0.043(3) 0.036(3) 0.019(3) -0.006(3) -0.019(3) C83 0.048(4) 0.044(3) 0.042(3) 0.018(3) 0.012(3) -0.007(3) C84 0.034(3) 0.040(3) 0.040(3) 0.021(3) 0.014(2) 0.002(2) C85 0.024(3) 0.035(3) 0.036(3) 0.026(3) 0.001(2) -0.004(2) N86 0.026(2) 0.040(3) 0.040(3) 0.024(2) 0.004(2) 0.002(2) O87 0.082(4) 0.052(3) 0.057(3) 0.028(3) 0.037(3) 0.031(3) O88 0.049(3) 0.090(3) 0.053(3) 0.050(3) 0.020(2) 0.037(3) C89 0.044(3) 0.031(3) 0.027(2) 0.015(2) -0.001(2) -0.003(2) C90 0.052(4) 0.045(3) 0.037(3) 0.013(3) 0.009(3) -0.014(3) C91 0.039(3) 0.062(4) 0.044(3) 0.006(3) 0.006(3) -0.009(3) C92 0.038(3) 0.045(3) 0.035(3) -0.002(3) -0.006(2) 0.006(3) C93 0.042(3) 0.037(3) 0.029(3) 0.015(2) -0.002(2) 0.004(2) C94 0.030(3) 0.026(2) 0.020(2) 0.006(2) -0.0004(19) 0.000(2) N95 0.043(2) 0.025(2) 0.033(2) 0.0106(19) 0.0072(19) 0.0030(18) O96 0.040(2) 0.046(2) 0.052(2) 0.020(2) 0.0037(18) 0.0101(18) O97 0.070(3) 0.048(2) 0.065(3) 0.039(2) 0.036(2) 0.016(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.380(6) . ? N1 C7 1.385(5) . ? N1 Mn49 1.998(4) . ? N2 C12 1.379(6) . ? N2 C15 1.383(6) . ? N2 Mn49 2.024(4) . ? N3 C17 1.382(5) . ? N3 C20 1.385(6) . ? N3 Mn49 2.003(4) . ? N4 C5 1.377(6) . ? N4 C22 1.379(6) . ? N4 Mn49 2.022(4) . ? C5 C6 1.390(7) . ? C5 C24 1.439(6) . ? C6 C7 1.394(6) . ? C6 C25 1.497(6) . ? C7 C8 1.440(6) . ? C8 C9 1.344(7) . ? C8 H8 0.9500 . ? C9 C10 1.433(6) . ? C9 H9 0.9500 . ? C10 C11 1.399(6) . ? C11 C12 1.391(6) . ? C11 C31 1.499(6) . ? C12 C13 1.428(6) . ? C13 C14 1.362(7) . ? C13 H13 0.9500 . ? C14 C15 1.439(7) . ? C14 H14 0.9500 . ? C15 C16 1.396(7) . ? C16 C17 1.393(6) . ? C16 C37 1.492(6) . ? C17 C18 1.446(6) . ? C18 C19 1.354(7) . ? C18 H18 0.9500 . ? C19 C20 1.425(6) . ? C19 H19 0.9500 . ? C20 C21 1.387(6) . ? C21 C22 1.402(6) . ? C21 C43 1.494(6) . ? C22 C23 1.437(6) . ? C23 C24 1.356(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.380(6) . ? C25 C30 1.390(7) . ? C26 C27 1.398(7) . ? C26 H26 0.9500 . ? C27 C28 1.362(7) . ? C27 H27 0.9500 . ? C28 C29 1.365(7) . ? C28 H28 0.9500 . ? C29 C30 1.401(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.391(7) . ? C31 C36 1.394(7) . ? C32 C33 1.375(7) . ? C32 H32 0.9500 . ? C33 C34 1.377(8) . ? C33 H33 0.9500 . ? C34 C35 1.372(8) . ? C34 H34 0.9500 . ? C35 C36 1.389(7) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.382(7) . ? C37 C38 1.403(7) . ? C38 C39 1.388(7) . ? C38 H38 0.9500 . ? C39 C40 1.389(9) . ? C39 H39 0.9500 . ? C40 C41 1.367(9) . ? C40 H40 0.9500 . ? C41 C42 1.392(7) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.384(6) . ? C43 C44 1.403(7) . ? C44 C45 1.390(7) . ? C44 H44 0.9500 . ? C45 C46 1.373(7) . ? C45 H45 0.9500 . ? C46 C47 1.375(7) . ? C46 H46 0.9500 . ? C47 C48 1.402(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Mn49 N63 2.338(4) 1_444 ? Mn49 N50 2.339(4) . ? N50 C55 1.338(6) . ? N50 C51 1.346(5) . ? C51 C52 1.375(6) . ? C51 H51 0.9500 . ? C52 C53 1.398(6) . ? C52 H52 0.9500 . ? C53 C54 1.381(7) . ? C53 C56 1.465(6) . ? C54 C55 1.393(6) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 N57 1.265(6) . ? C56 H56 0.9500 . ? N57 N58 1.412(4) . ? N58 C59 1.279(6) . ? C59 C60 1.462(6) . ? C59 H59 0.9500 . ? C60 C61 1.378(7) . ? C60 C65 1.386(7) . ? C61 C62 1.370(6) . ? C61 H61 0.9500 . ? C62 N63 1.347(6) . ? C62 H62 0.9500 . ? N63 C64 1.331(6) . ? N63 Mn49 2.338(4) 1_666 ? C64 C65 1.382(7) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? Cl66 O70 1.420(4) . ? Cl66 O68 1.424(4) . ? Cl66 O69 1.425(4) . ? Cl66 O67 1.436(4) . ? C71 C76 1.368(8) . ? C71 C72 1.393(8) . ? C71 H71 0.9500 . ? C72 C73 1.363(9) . ? C72 H72 0.9500 . ? C73 C74 1.389(10) . ? C73 H73 0.9500 . ? C74 C75 1.395(8) . ? C74 H74 0.9500 . ? C75 C76 1.379(7) . ? C75 H75 0.9500 . ? C76 N77 1.474(7) . ? N77 O79 1.211(6) . ? N77 O78 1.214(6) . ? C80 C85 1.383(7) . ? C80 C81 1.402(8) . ? C80 H80 0.9500 . ? C81 C82 1.373(9) . ? C81 H81 0.9500 . ? C82 C83 1.355(9) . ? C82 H82 0.9500 . ? C83 C84 1.391(8) . ? C83 H83 0.9500 . ? C84 C85 1.378(8) . ? C84 H84 0.9500 . ? C85 N86 1.468(7) . ? N86 O87 1.214(6) . ? N86 O88 1.222(6) . ? C89 C90 1.381(8) . ? C89 C94 1.388(7) . ? C89 H89 0.9500 . ? C90 C91 1.377(10) . ? C90 H90 0.9500 . ? C91 C92 1.395(9) . ? C91 H91 0.9500 . ? C92 C93 1.370(8) . ? C92 H92 0.9500 . ? C93 C94 1.391(7) . ? C93 H93 0.9500 . ? C94 N95 1.451(6) . ? N95 O96 1.227(5) . ? N95 O97 1.231(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 N1 C7 106.0(4) . . ? C10 N1 Mn49 127.4(3) . . ? C7 N1 Mn49 126.6(3) . . ? C12 N2 C15 106.3(4) . . ? C12 N2 Mn49 127.2(3) . . ? C15 N2 Mn49 126.6(3) . . ? C17 N3 C20 106.1(3) . . ? C17 N3 Mn49 126.7(3) . . ? C20 N3 Mn49 127.1(3) . . ? C5 N4 C22 106.2(4) . . ? C5 N4 Mn49 126.9(3) . . ? C22 N4 Mn49 126.9(3) . . ? N4 C5 C6 125.7(4) . . ? N4 C5 C24 109.8(4) . . ? C6 C5 C24 124.4(4) . . ? C5 C6 C7 124.0(4) . . ? C5 C6 C25 120.1(4) . . ? C7 C6 C25 115.9(4) . . ? N1 C7 C6 126.4(4) . . ? N1 C7 C8 109.4(4) . . ? C6 C7 C8 124.1(4) . . ? C9 C8 C7 107.3(4) . . ? C9 C8 H8 126.4 . . ? C7 C8 H8 126.4 . . ? C8 C9 C10 107.7(4) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? N1 C10 C11 125.8(4) . . ? N1 C10 C9 109.6(4) . . ? C11 C10 C9 124.6(4) . . ? C12 C11 C10 124.2(4) . . ? C12 C11 C31 120.1(4) . . ? C10 C11 C31 115.7(4) . . ? N2 C12 C11 125.5(4) . . ? N2 C12 C13 109.7(4) . . ? C11 C12 C13 124.7(4) . . ? C14 C13 C12 107.6(4) . . ? C14 C13 H13 126.2 . . ? C12 C13 H13 126.2 . . ? C13 C14 C15 106.8(4) . . ? C13 C14 H14 126.6 . . ? C15 C14 H14 126.6 . . ? N2 C15 C16 126.1(4) . . ? N2 C15 C14 109.6(4) . . ? C16 C15 C14 124.3(4) . . ? C17 C16 C15 123.6(4) . . ? C17 C16 C37 117.0(4) . . ? C15 C16 C37 119.4(4) . . ? N3 C17 C16 126.7(4) . . ? N3 C17 C18 109.3(4) . . ? C16 C17 C18 124.0(4) . . ? C19 C18 C17 107.1(4) . . ? C19 C18 H18 126.5 . . ? C17 C18 H18 126.5 . . ? C18 C19 C20 107.7(4) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? N3 C20 C21 126.4(4) . . ? N3 C20 C19 109.9(4) . . ? C21 C20 C19 123.8(4) . . ? C20 C21 C22 123.7(4) . . ? C20 C21 C43 116.9(4) . . ? C22 C21 C43 119.4(4) . . ? N4 C22 C21 125.9(4) . . ? N4 C22 C23 109.7(4) . . ? C21 C22 C23 124.4(4) . . ? C24 C23 C22 107.3(4) . . ? C24 C23 H23 126.3 . . ? C22 C23 H23 126.3 . . ? C23 C24 C5 107.0(4) . . ? C23 C24 H24 126.5 . . ? C5 C24 H24 126.5 . . ? C26 C25 C30 119.3(4) . . ? C26 C25 C6 121.2(4) . . ? C30 C25 C6 119.4(4) . . ? C25 C26 C27 120.1(5) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C28 C27 C26 119.8(5) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 121.1(5) . . ? C27 C28 H28 119.4 . . ? C29 C28 H28 119.4 . . ? C28 C29 C30 119.6(5) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C25 C30 C29 119.9(4) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C32 C31 C36 119.3(5) . . ? C32 C31 C11 121.0(4) . . ? C36 C31 C11 119.4(4) . . ? C33 C32 C31 120.1(5) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 120.6(5) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C35 C34 C33 119.8(5) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 120.6(5) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 119.5(5) . . ? C35 C36 H36 120.3 . . ? C31 C36 H36 120.3 . . ? C42 C37 C38 118.4(5) . . ? C42 C37 C16 121.4(4) . . ? C38 C37 C16 119.9(4) . . ? C39 C38 C37 120.4(5) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C38 C39 C40 119.8(5) . . ? C38 C39 H39 120.1 . . ? C40 C39 H39 120.1 . . ? C41 C40 C39 120.3(5) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C42 120.0(6) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C37 C42 C41 121.0(5) . . ? C37 C42 H42 119.5 . . ? C41 C42 H42 119.5 . . ? C48 C43 C44 119.8(5) . . ? C48 C43 C21 120.3(4) . . ? C44 C43 C21 119.6(4) . . ? C45 C44 C43 119.3(5) . . ? C45 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C46 C45 C44 120.8(5) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C47 120.1(5) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C46 C47 C48 120.2(4) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C43 C48 C47 119.6(4) . . ? C43 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? N1 Mn49 N3 179.13(18) . . ? N1 Mn49 N4 90.20(14) . . ? N3 Mn49 N4 89.87(15) . . ? N1 Mn49 N2 89.73(14) . . ? N3 Mn49 N2 90.20(14) . . ? N4 Mn49 N2 179.9(2) . . ? N1 Mn49 N63 88.48(14) . 1_444 ? N3 Mn49 N63 90.65(13) . 1_444 ? N4 Mn49 N63 91.19(14) . 1_444 ? N2 Mn49 N63 88.91(15) . 1_444 ? N1 Mn49 N50 89.26(13) . . ? N3 Mn49 N50 91.61(14) . . ? N4 Mn49 N50 88.18(14) . . ? N2 Mn49 N50 91.72(13) . . ? N63 Mn49 N50 177.65(15) 1_444 . ? C55 N50 C51 117.4(4) . . ? C55 N50 Mn49 120.4(3) . . ? C51 N50 Mn49 121.9(3) . . ? N50 C51 C52 123.5(4) . . ? N50 C51 H51 118.2 . . ? C52 C51 H51 118.2 . . ? C51 C52 C53 119.0(4) . . ? C51 C52 H52 120.5 . . ? C53 C52 H52 120.5 . . ? C54 C53 C52 117.9(4) . . ? C54 C53 C56 120.1(4) . . ? C52 C53 C56 122.0(4) . . ? C53 C54 C55 119.4(4) . . ? C53 C54 H54 120.3 . . ? C55 C54 H54 120.3 . . ? N50 C55 C54 122.8(4) . . ? N50 C55 H55 118.6 . . ? C54 C55 H55 118.6 . . ? N57 C56 C53 121.4(4) . . ? N57 C56 H56 119.3 . . ? C53 C56 H56 119.3 . . ? C56 N57 N58 111.1(3) . . ? C59 N58 N57 111.6(3) . . ? N58 C59 C60 120.9(4) . . ? N58 C59 H59 119.6 . . ? C60 C59 H59 119.6 . . ? C61 C60 C65 118.2(4) . . ? C61 C60 C59 122.3(4) . . ? C65 C60 C59 119.4(4) . . ? C62 C61 C60 119.1(4) . . ? C62 C61 H61 120.4 . . ? C60 C61 H61 120.4 . . ? N63 C62 C61 123.5(4) . . ? N63 C62 H62 118.2 . . ? C61 C62 H62 118.2 . . ? C64 N63 C62 116.7(4) . . ? C64 N63 Mn49 120.9(3) . 1_666 ? C62 N63 Mn49 121.9(3) . 1_666 ? N63 C64 C65 123.6(4) . . ? N63 C64 H64 118.2 . . ? C65 C64 H64 118.2 . . ? C64 C65 C60 118.7(5) . . ? C64 C65 H65 120.7 . . ? C60 C65 H65 120.7 . . ? O70 Cl66 O68 112.2(4) . . ? O70 Cl66 O69 109.5(3) . . ? O68 Cl66 O69 109.0(3) . . ? O70 Cl66 O67 108.3(2) . . ? O68 Cl66 O67 107.6(3) . . ? O69 Cl66 O67 110.3(3) . . ? C76 C71 C72 117.4(6) . . ? C76 C71 H71 121.3 . . ? C72 C71 H71 121.3 . . ? C73 C72 C71 121.3(6) . . ? C73 C72 H72 119.3 . . ? C71 C72 H72 119.3 . . ? C72 C73 C74 119.6(6) . . ? C72 C73 H73 120.2 . . ? C74 C73 H73 120.2 . . ? C73 C74 C75 120.8(6) . . ? C73 C74 H74 119.6 . . ? C75 C74 H74 119.6 . . ? C76 C75 C74 117.1(6) . . ? C76 C75 H75 121.5 . . ? C74 C75 H75 121.5 . . ? C71 C76 C75 123.7(5) . . ? C71 C76 N77 118.3(5) . . ? C75 C76 N77 117.9(5) . . ? O79 N77 O78 122.9(5) . . ? O79 N77 C76 118.5(4) . . ? O78 N77 C76 118.6(5) . . ? C85 C80 C81 116.7(6) . . ? C85 C80 H80 121.6 . . ? C81 C80 H80 121.6 . . ? C82 C81 C80 120.0(5) . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C83 C82 C81 122.5(6) . . ? C83 C82 H82 118.7 . . ? C81 C82 H82 118.7 . . ? C82 C83 C84 118.8(6) . . ? C82 C83 H83 120.6 . . ? C84 C83 H83 120.6 . . ? C85 C84 C83 119.0(5) . . ? C85 C84 H84 120.5 . . ? C83 C84 H84 120.5 . . ? C84 C85 C80 122.9(5) . . ? C84 C85 N86 118.2(5) . . ? C80 C85 N86 118.9(5) . . ? O87 N86 O88 123.3(5) . . ? O87 N86 C85 118.6(4) . . ? O88 N86 C85 118.1(5) . . ? C90 C89 C94 116.8(5) . . ? C90 C89 H89 121.6 . . ? C94 C89 H89 121.6 . . ? C91 C90 C89 121.6(6) . . ? C91 C90 H90 119.2 . . ? C89 C90 H90 119.2 . . ? C90 C91 C92 120.1(6) . . ? C90 C91 H91 119.9 . . ? C92 C91 H91 119.9 . . ? C93 C92 C91 120.1(6) . . ? C93 C92 H92 119.9 . . ? C91 C92 H92 119.9 . . ? C92 C93 C94 118.2(5) . . ? C92 C93 H93 120.9 . . ? C94 C93 H93 120.9 . . ? C89 C94 C93 123.3(5) . . ? C89 C94 N95 118.0(5) . . ? C93 C94 N95 118.7(5) . . ? O96 N95 O97 122.7(5) . . ? O96 N95 C94 118.8(4) . . ? O97 N95 C94 118.5(4) . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 0.333 _refine_diff_density_min -0.386 _refine_diff_density_rms 0.057 #===END==== data_Compound-14 _database_code_CSD 165281 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H48 N10 O4 Zn' _chemical_formula_weight 1038.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.0670(3) _cell_length_b 9.1590(2) _cell_length_c 24.9030(7) _cell_angle_alpha 90.00 _cell_angle_beta 99.1220(11) _cell_angle_gamma 90.00 _cell_volume 2492.31(11) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 5862 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.87 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'dark-red' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.384 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.554 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8297 _exptl_absorpt_correction_T_max 0.9467 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. Phi scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5862 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0699 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 27.87 _reflns_number_total 5862 _reflns_number_gt 3951 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The nitrobenzene solvent reveals a twofold orientational disorder. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+5.0106P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5862 _refine_ls_number_parameters 413 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1197 _refine_ls_R_factor_gt 0.0772 _refine_ls_wR_factor_ref 0.2246 _refine_ls_wR_factor_gt 0.1934 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.538 _refine_ls_shift/su_mean 0.042 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 N1 N 0.6395(3) 0.0529(3) 0.45794(11) 0.0231(6) Uani 1 1 d . . . N2 N 0.5895(3) 0.1077(3) 0.56647(10) 0.0229(6) Uani 1 1 d . . . C3 C 0.6978(3) 0.1820(3) 0.57045(12) 0.0214(7) Uani 1 1 d . . . C4 C 0.7711(3) 0.1927(3) 0.52927(13) 0.0219(7) Uani 1 1 d . . . C5 C 0.7420(3) 0.1322(4) 0.47688(13) 0.0221(7) Uani 1 1 d . . . C6 C 0.8150(3) 0.1487(4) 0.43412(13) 0.0258(7) Uani 1 1 d . . . H6 H 0.8907 0.1990 0.4365 0.031 Uiso 1 1 calc R . . C7 C 0.7548(3) 0.0783(4) 0.38977(13) 0.0258(7) Uani 1 1 d . . . H7 H 0.7805 0.0705 0.3552 0.031 Uiso 1 1 calc R . . C8 C 0.6449(3) 0.0179(4) 0.40480(13) 0.0240(7) Uani 1 1 d . . . C9 C 0.5586(3) -0.0653(4) 0.37065(13) 0.0237(7) Uani 1 1 d . . . C10 C 0.4512(3) -0.1238(4) 0.38436(13) 0.0238(7) Uani 1 1 d . . . C11 C 0.3640(3) -0.2102(4) 0.34858(13) 0.0249(7) Uani 1 1 d . . . H11 H 0.3702 -0.2372 0.3123 0.030 Uiso 1 1 calc R . . C12 C 0.2720(3) -0.2460(4) 0.37585(13) 0.0251(7) Uani 1 1 d . . . H12 H 0.2014 -0.3020 0.3625 0.030 Uiso 1 1 calc R . . C13 C 0.8885(3) 0.2759(4) 0.54289(13) 0.0231(7) Uani 1 1 d . . . C14 C 1.0013(3) 0.2063(4) 0.54550(14) 0.0296(8) Uani 1 1 d . . . H14 H 1.0039 0.1052 0.5372 0.036 Uiso 1 1 calc R . . C15 C 1.1096(4) 0.2824(5) 0.56005(15) 0.0361(9) Uani 1 1 d . . . H15 H 1.1861 0.2341 0.5617 0.043 Uiso 1 1 calc R . . C16 C 1.1051(4) 0.4309(5) 0.57219(14) 0.0368(9) Uani 1 1 d . . . H16 H 1.1790 0.4839 0.5824 0.044 Uiso 1 1 calc R . . C17 C 0.9950(4) 0.5006(4) 0.56949(14) 0.0313(8) Uani 1 1 d . . . H17 H 0.9928 0.6017 0.5779 0.038 Uiso 1 1 calc R . . C18 C 0.8868(3) 0.4246(4) 0.55457(13) 0.0261(7) Uani 1 1 d . . . H18 H 0.8108 0.4743 0.5523 0.031 Uiso 1 1 calc R . . C19 C 0.5829(3) -0.0972(4) 0.31407(13) 0.0253(7) Uani 1 1 d . . . C20 C 0.6479(5) -0.2179(6) 0.30311(17) 0.0536(13) Uani 1 1 d . . . H20 H 0.6801 -0.2819 0.3319 0.064 Uiso 1 1 calc R . . C21 C 0.6675(5) -0.2481(6) 0.25038(18) 0.0603(14) Uani 1 1 d . . . H21 H 0.7121 -0.3328 0.2435 0.072 Uiso 1 1 calc R . . C22 C 0.6236(4) -0.1577(5) 0.20865(14) 0.0398(10) Uani 1 1 d . . . H22 H 0.6386 -0.1778 0.1729 0.048 Uiso 1 1 calc R . . C23 C 0.5579(6) -0.0380(6) 0.21852(16) 0.0569(14) Uani 1 1 d . . . H23 H 0.5264 0.0256 0.1895 0.068 Uiso 1 1 calc R . . C24 C 0.5368(6) -0.0088(5) 0.27087(17) 0.0576(14) Uani 1 1 d . . . H24 H 0.4893 0.0741 0.2771 0.069 Uiso 1 1 calc R . . Zn25 Zn 0.4843(2) 0.0223(2) 0.49687(12) 0.0261(5) Uani 0.50 1 d P . . N26 N 0.3706(4) 0.2247(5) 0.47171(18) 0.0571(11) Uani 1 1 d . . . H26A H 0.3959 0.2116 0.4403 0.069 Uiso 1 1 calc R . . H26B H 0.3217 0.1603 0.4833 0.069 Uiso 1 1 calc R . . N27 N 0.4083(3) 0.3482(4) 0.50329(18) 0.0511(10) Uani 1 1 d . . . C28 C 0.4790(4) 0.4350(5) 0.48300(19) 0.0449(10) Uani 1 1 d . . . C29 C 0.5164(5) 0.4223(6) 0.4290(2) 0.0561(12) Uani 1 1 d . . . H29A H 0.5575 0.3285 0.4263 0.084 Uiso 1 1 calc R . . H29B H 0.5727 0.5020 0.4240 0.084 Uiso 1 1 calc R . . H29C H 0.4440 0.4281 0.4008 0.084 Uiso 1 1 calc R . . C30 C 0.0183(9) -0.0455(14) 0.3190(3) 0.043(3) Uani 0.60 1 d PG . . C31 C -0.0356(10) -0.1292(13) 0.2751(4) 0.082(5) Uani 0.60 1 d PG . . C32 C 0.0096(12) -0.1236(11) 0.2261(3) 0.118(9) Uani 0.60 1 d PG . . C33 C 0.1087(11) -0.0344(11) 0.2211(3) 0.085(5) Uani 0.60 1 d PG . . C34 C 0.1627(7) 0.0493(9) 0.2650(3) 0.049(3) Uani 0.60 1 d PG . . C35 C 0.1175(8) 0.0438(10) 0.3139(3) 0.042(3) Uani 0.60 1 d PG . . N36 N 0.1615(15) 0.142(2) 0.3571(6) 0.059(4) Uani 0.60 1 d P . . O37 O 0.1160(8) 0.1421(11) 0.4008(4) 0.0543(19) Uani 0.60 1 d P . . O38 O 0.2571(11) 0.2157(16) 0.3498(4) 0.100(4) Uani 0.60 1 d P . . C30' C 0.216(2) 0.091(2) 0.2860(9) 0.085(6) Uiso 0.40 1 d P . . C31' C 0.184(3) -0.010(3) 0.2422(14) 0.105(10) Uiso 0.40 1 d P . . C32' C 0.087(4) -0.100(3) 0.2360(10) 0.123(13) Uiso 0.40 1 d P . . C33' C 0.0183(18) -0.105(3) 0.2793(13) 0.096(8) Uiso 0.40 1 d P . . C34' C 0.035(3) -0.015(4) 0.3297(14) 0.089(10) Uiso 0.40 1 d P . . C35' C 0.137(4) 0.089(4) 0.3234(17) 0.116(15) Uiso 0.40 1 d P . . N36' N 0.171(5) 0.169(6) 0.366(2) 0.17(2) Uiso 0.40 1 d P . . O37' O 0.233(4) 0.261(5) 0.3664(11) 0.22(2) Uiso 0.40 1 d P . . O38' O 0.151(6) 0.176(5) 0.4100(19) 0.29(3) Uiso 0.40 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0282(14) 0.0252(14) 0.0170(13) -0.0036(11) 0.0069(11) -0.0116(12) N2 0.0312(15) 0.0229(14) 0.0156(12) -0.0032(11) 0.0071(11) -0.0086(12) C3 0.0285(17) 0.0186(15) 0.0175(15) -0.0011(12) 0.0042(13) -0.0067(13) C4 0.0266(16) 0.0185(15) 0.0205(15) -0.0018(12) 0.0036(13) -0.0063(13) C5 0.0288(17) 0.0216(16) 0.0168(15) -0.0026(12) 0.0061(13) -0.0037(13) C6 0.0286(17) 0.0278(17) 0.0229(16) -0.0015(13) 0.0101(14) -0.0078(14) C7 0.0296(17) 0.0294(18) 0.0204(15) -0.0007(13) 0.0099(14) -0.0057(14) C8 0.0314(18) 0.0239(16) 0.0180(15) -0.0009(12) 0.0080(13) -0.0058(14) C9 0.0311(17) 0.0232(16) 0.0179(15) -0.0031(12) 0.0070(13) -0.0050(14) C10 0.0329(18) 0.0222(16) 0.0170(15) -0.0034(12) 0.0062(13) -0.0067(14) C11 0.0309(18) 0.0271(17) 0.0170(15) -0.0051(13) 0.0047(13) -0.0055(14) C12 0.0288(17) 0.0275(17) 0.0184(16) -0.0033(13) 0.0021(13) -0.0068(14) C13 0.0295(17) 0.0249(17) 0.0149(14) -0.0008(12) 0.0040(13) -0.0063(14) C14 0.0331(19) 0.0322(19) 0.0235(17) 0.0016(14) 0.0041(15) -0.0040(15) C15 0.0304(19) 0.051(2) 0.0272(19) -0.0005(17) 0.0046(15) -0.0039(18) C16 0.036(2) 0.052(2) 0.0222(17) -0.0018(16) 0.0021(15) -0.0210(18) C17 0.045(2) 0.0297(19) 0.0200(16) -0.0006(14) 0.0060(15) -0.0159(16) C18 0.0318(18) 0.0278(18) 0.0190(15) -0.0011(13) 0.0046(13) -0.0070(15) C19 0.0311(18) 0.0298(18) 0.0161(15) -0.0055(13) 0.0074(13) -0.0100(14) C20 0.071(3) 0.069(3) 0.0218(19) -0.002(2) 0.009(2) 0.031(3) C21 0.076(3) 0.077(4) 0.029(2) -0.008(2) 0.014(2) 0.032(3) C22 0.046(2) 0.059(3) 0.0162(16) -0.0109(17) 0.0111(16) -0.007(2) C23 0.100(4) 0.054(3) 0.0189(19) 0.0074(18) 0.018(2) 0.022(3) C24 0.107(4) 0.046(3) 0.0227(19) 0.0028(18) 0.021(2) 0.028(3) Zn25 0.0315(12) 0.0332(13) 0.0152(7) -0.0066(8) 0.0085(7) -0.0186(7) N26 0.068(3) 0.050(2) 0.055(2) -0.0060(19) 0.013(2) -0.016(2) N27 0.045(2) 0.042(2) 0.065(3) 0.0088(19) 0.0020(19) -0.0024(17) C28 0.039(2) 0.047(3) 0.047(2) 0.004(2) 0.0017(19) 0.006(2) C29 0.056(3) 0.049(3) 0.060(3) 0.001(2) 0.000(2) -0.003(2) C30 0.049(6) 0.046(8) 0.033(4) -0.004(4) 0.006(4) 0.003(5) C31 0.088(11) 0.072(7) 0.076(8) -0.006(6) -0.019(8) -0.034(8) C32 0.22(2) 0.067(9) 0.057(8) -0.003(6) -0.006(11) -0.071(13) C33 0.166(17) 0.035(6) 0.060(8) 0.010(6) 0.037(9) -0.003(9) C34 0.067(7) 0.044(6) 0.041(6) 0.020(5) 0.023(5) 0.016(5) C35 0.040(5) 0.030(6) 0.054(6) 0.010(4) -0.003(5) 0.011(4) N36 0.051(7) 0.087(9) 0.036(5) 0.034(6) -0.003(5) -0.034(6) O37 0.048(4) 0.064(5) 0.050(4) -0.003(4) 0.006(3) -0.012(4) O38 0.104(7) 0.155(10) 0.032(4) 0.021(6) -0.018(5) -0.091(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C5 1.366(4) . ? N1 C8 1.372(4) . ? N1 Zn25 2.026(4) 3_656 ? N1 Zn25 2.120(4) . ? N2 C3 1.368(4) . ? N2 C10 1.378(4) 3_656 ? N2 Zn25 2.041(4) 3_656 ? N2 Zn25 2.081(4) . ? C3 C4 1.409(5) . ? C3 C12 1.450(4) 3_656 ? C4 C5 1.407(4) . ? C4 C13 1.498(4) . ? C5 C6 1.443(4) . ? C6 C7 1.359(5) . ? C6 H6 0.9500 . ? C7 C8 1.439(5) . ? C7 H7 0.9500 . ? C8 C9 1.399(5) . ? C9 C10 1.395(5) . ? C9 C19 1.504(4) . ? C10 N2 1.378(4) 3_656 ? C10 C11 1.442(5) . ? C11 C12 1.351(5) . ? C11 H11 0.9500 . ? C12 C3 1.450(4) 3_656 ? C12 H12 0.9500 . ? C13 C18 1.394(5) . ? C13 C14 1.395(5) . ? C14 C15 1.384(5) . ? C14 H14 0.9500 . ? C15 C16 1.396(6) . ? C15 H15 0.9500 . ? C16 C17 1.369(6) . ? C16 H16 0.9500 . ? C17 C18 1.384(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.371(6) . ? C19 C24 1.378(6) . ? C20 C21 1.392(6) . ? C20 H20 0.9500 . ? C21 C22 1.357(7) . ? C21 H21 0.9500 . ? C22 C23 1.359(7) . ? C22 H22 0.9500 . ? C23 C24 1.386(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? Zn25 Zn25 0.542(3) 3_656 ? Zn25 N1 2.026(4) 3_656 ? Zn25 N2 2.041(4) 3_656 ? Zn25 N26 2.272(5) . ? N26 N27 1.403(6) . ? N26 H26A 0.8800 . ? N26 H26B 0.8800 . ? N27 C28 1.275(6) . ? C28 C29 1.473(7) . ? C28 C28 1.492(10) 3_666 ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 N1 C8 107.2(3) . . ? C5 N1 Zn25 125.9(2) . 3_656 ? C8 N1 Zn25 126.4(2) . 3_656 ? C5 N1 Zn25 126.9(2) . . ? C8 N1 Zn25 124.9(2) . . ? Zn25 N1 Zn25 14.81(7) 3_656 . ? C3 N2 C10 106.8(3) . 3_656 ? C3 N2 Zn25 125.8(2) . 3_656 ? C10 N2 Zn25 127.0(2) 3_656 3_656 ? C3 N2 Zn25 128.0(2) . . ? C10 N2 Zn25 124.2(2) 3_656 . ? Zn25 N2 Zn25 15.08(7) 3_656 . ? N2 C3 C4 125.5(3) . . ? N2 C3 C12 109.8(3) . 3_656 ? C4 C3 C12 124.6(3) . 3_656 ? C5 C4 C3 125.0(3) . . ? C5 C4 C13 118.3(3) . . ? C3 C4 C13 116.7(3) . . ? N1 C5 C4 125.8(3) . . ? N1 C5 C6 109.4(3) . . ? C4 C5 C6 124.7(3) . . ? C7 C6 C5 106.9(3) . . ? C7 C6 H6 126.6 . . ? C5 C6 H6 126.6 . . ? C6 C7 C8 107.3(3) . . ? C6 C7 H7 126.4 . . ? C8 C7 H7 126.4 . . ? N1 C8 C9 125.7(3) . . ? N1 C8 C7 109.2(3) . . ? C9 C8 C7 125.1(3) . . ? C10 C9 C8 125.9(3) . . ? C10 C9 C19 116.1(3) . . ? C8 C9 C19 118.0(3) . . ? N2 C10 C9 126.0(3) 3_656 . ? N2 C10 C11 109.1(3) 3_656 . ? C9 C10 C11 124.9(3) . . ? C12 C11 C10 107.8(3) . . ? C12 C11 H11 126.1 . . ? C10 C11 H11 126.1 . . ? C11 C12 C3 106.5(3) . 3_656 ? C11 C12 H12 126.8 . . ? C3 C12 H12 126.8 3_656 . ? C18 C13 C14 118.6(3) . . ? C18 C13 C4 120.3(3) . . ? C14 C13 C4 121.1(3) . . ? C15 C14 C13 120.9(3) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 119.2(4) . . ? C14 C15 H15 120.4 . . ? C16 C15 H15 120.4 . . ? C17 C16 C15 120.4(3) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.3(3) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C13 120.5(4) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? C20 C19 C24 117.4(3) . . ? C20 C19 C9 121.4(3) . . ? C24 C19 C9 121.2(3) . . ? C19 C20 C21 120.9(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 120.7(4) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C21 C22 C23 119.4(4) . . ? C21 C22 H22 120.3 . . ? C23 C22 H22 120.3 . . ? C22 C23 C24 120.0(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C19 C24 C23 121.6(4) . . ? C19 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? Zn25 Zn25 N1 92.5(6) 3_656 3_656 ? Zn25 Zn25 N2 86.7(6) 3_656 3_656 ? N1 Zn25 N2 90.46(16) 3_656 3_656 ? Zn25 Zn25 N2 78.2(6) 3_656 . ? N1 Zn25 N2 90.20(16) 3_656 . ? N2 Zn25 N2 164.92(7) 3_656 . ? Zn25 Zn25 N1 72.7(6) 3_656 . ? N1 Zn25 N1 165.19(7) 3_656 . ? N2 Zn25 N1 88.72(15) 3_656 . ? N2 Zn25 N1 86.81(15) . . ? Zn25 Zn25 N26 173.9(7) 3_656 . ? N1 Zn25 N26 92.11(16) 3_656 . ? N2 Zn25 N26 97.26(16) 3_656 . ? N2 Zn25 N26 97.77(16) . . ? N1 Zn25 N26 102.66(17) . . ? N27 N26 Zn25 113.7(3) . . ? N27 N26 H26A 120.0 . . ? Zn25 N26 H26A 83.9 . . ? N27 N26 H26B 120.0 . . ? Zn25 N26 H26B 72.8 . . ? H26A N26 H26B 120.0 . . ? C28 N27 N26 115.3(4) . . ? N27 C28 C29 126.3(5) . . ? N27 C28 C28 115.3(5) . 3_666 ? C29 C28 C28 118.3(5) . 3_666 ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.155 _refine_diff_density_min -0.679 _refine_diff_density_rms 0.093 #===END======== data_Compound-15 _database_code_CSD 165282 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C110 H73 N21 O10 Zn2' _chemical_formula_weight 1979.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.8180(8) _cell_length_b 17.0760(7) _cell_length_c 20.1350(11) _cell_angle_alpha 103.4860(19) _cell_angle_beta 98.214(2) _cell_angle_gamma 106.036(5) _cell_volume 4642.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 17212 _cell_measurement_theta_min 1.91 _cell_measurement_theta_max 26.46 _exptl_crystal_description 'chunks' _exptl_crystal_colour 'dark violet' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2040 _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9163 _exptl_absorpt_correction_T_max 0.9431 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.9 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17212 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1495 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 26.46 _reflns_number_total 17212 _reflns_number_gt 8203 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The asymmetric unit contains five molecules of the nitrobenzene solvent, most of them being disordered. It also contains two independent molecules of ZnTPyP. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+18.8631P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17212 _refine_ls_number_parameters 1270 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2101 _refine_ls_R_factor_gt 0.1059 _refine_ls_wR_factor_ref 0.3135 _refine_ls_wR_factor_gt 0.2419 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.675 _refine_ls_shift/su_mean 0.042 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 N1 N 0.3730(4) -0.1143(4) -0.1433(3) 0.0357(16) Uani 1 1 d . . . N2 N 0.2560(5) -0.2946(4) -0.2024(3) 0.0365(16) Uani 1 1 d . . . N3 N 0.0823(5) -0.2480(4) -0.1942(3) 0.0367(16) Uani 1 1 d . . . N4 N 0.1991(5) -0.0669(4) -0.1362(3) 0.0373(16) Uani 1 1 d . . . C5 C 0.2644(6) 0.0108(5) -0.1074(4) 0.0366(19) Uani 1 1 d . . . C6 C 0.3664(6) 0.0316(5) -0.1000(4) 0.0340(18) Uani 1 1 d . . . C7 C 0.4138(6) -0.0287(5) -0.1183(4) 0.0354(18) Uani 1 1 d . . . C8 C 0.5153(6) -0.0064(6) -0.1190(5) 0.044(2) Uani 1 1 d . . . H8 H 0.5606 0.0493 -0.1039 0.053 Uiso 1 1 calc R . . C9 C 0.5334(6) -0.0786(6) -0.1450(5) 0.048(2) Uani 1 1 d . . . H9 H 0.5940 -0.0835 -0.1518 0.058 Uiso 1 1 calc R . . C10 C 0.4443(6) -0.1475(6) -0.1607(4) 0.041(2) Uani 1 1 d . . . C11 C 0.4290(6) -0.2346(6) -0.1905(5) 0.045(2) Uani 1 1 d . . . C12 C 0.3440(6) -0.3022(6) -0.2073(4) 0.041(2) Uani 1 1 d . . . C13 C 0.3341(6) -0.3904(6) -0.2337(6) 0.057(3) Uani 1 1 d . . . H13 H 0.3843 -0.4131 -0.2426 0.069 Uiso 1 1 calc R . . C14 C 0.2401(7) -0.4351(6) -0.2435(5) 0.056(3) Uani 1 1 d . . . H14 H 0.2120 -0.4952 -0.2594 0.067 Uiso 1 1 calc R . . C15 C 0.1913(6) -0.3750(6) -0.2254(4) 0.040(2) Uani 1 1 d . . . C16 C 0.0905(6) -0.3942(5) -0.2325(4) 0.0373(19) Uani 1 1 d . . . C17 C 0.0406(6) -0.3336(6) -0.2202(5) 0.043(2) Uani 1 1 d . . . C18 C -0.0629(6) -0.3549(7) -0.2347(5) 0.052(2) Uani 1 1 d . . . H18 H -0.1087 -0.4102 -0.2540 0.062 Uiso 1 1 calc R . . C19 C -0.0820(7) -0.2815(6) -0.2157(5) 0.054(2) Uani 1 1 d . . . H19 H -0.1441 -0.2751 -0.2189 0.065 Uiso 1 1 calc R . . C20 C 0.0090(6) -0.2141(5) -0.1895(4) 0.039(2) Uani 1 1 d . . . C21 C 0.0224(5) -0.1274(6) -0.1613(4) 0.0374(19) Uani 1 1 d . . . C22 C 0.1096(5) -0.0609(5) -0.1334(4) 0.0342(18) Uani 1 1 d . . . C23 C 0.1198(6) 0.0259(6) -0.1009(4) 0.041(2) Uani 1 1 d . . . H23 H 0.0689 0.0480 -0.0926 0.050 Uiso 1 1 calc R . . C24 C 0.2145(6) 0.0710(5) -0.0840(4) 0.0368(19) Uani 1 1 d . . . H24 H 0.2429 0.1302 -0.0614 0.044 Uiso 1 1 calc R . . C25 C 0.4234(5) 0.1227(6) -0.0729(4) 0.0368(19) Uani 1 1 d . . . C26 C 0.4075(6) 0.1825(6) -0.1052(5) 0.042(2) Uani 1 1 d . . . H26 H 0.3606 0.1646 -0.1478 0.051 Uiso 1 1 calc R . . C27 C 0.4592(7) 0.2681(7) -0.0763(5) 0.055(2) Uani 1 1 d . . . H27 H 0.4446 0.3076 -0.0988 0.065 Uiso 1 1 calc R . . N28 N 0.5292(6) 0.2976(5) -0.0177(5) 0.056(2) Uani 1 1 d . . . C29 C 0.5468(6) 0.2402(7) 0.0129(5) 0.051(2) Uani 1 1 d . . . H29 H 0.5967 0.2595 0.0539 0.061 Uiso 1 1 calc R . . C30 C 0.4961(6) 0.1542(6) -0.0120(5) 0.047(2) Uani 1 1 d . . . H30 H 0.5108 0.1164 0.0125 0.056 Uiso 1 1 calc R . . C31 C 0.5174(6) -0.2565(6) -0.2094(5) 0.053(2) Uani 1 1 d . . . C32 C 0.5247(9) -0.2773(11) -0.2763(7) 0.113(6) Uani 1 1 d . . . H32 H 0.4747 -0.2793 -0.3125 0.136 Uiso 1 1 calc R . . C33 C 0.6072(11) -0.2963(13) -0.2927(8) 0.139(8) Uani 1 1 d . . . H33 H 0.6117 -0.3099 -0.3404 0.166 Uiso 1 1 calc R . . N34 N 0.6761(7) -0.2959(7) -0.2463(8) 0.087(3) Uani 1 1 d . . . C35 C 0.6694(9) -0.2764(10) -0.1815(9) 0.094(4) Uani 1 1 d . . . H35 H 0.7203 -0.2756 -0.1466 0.113 Uiso 1 1 calc R . . C36 C 0.5911(8) -0.2568(8) -0.1611(7) 0.084(4) Uani 1 1 d . . . H36 H 0.5889 -0.2435 -0.1130 0.100 Uiso 1 1 calc R . . C37 C 0.0308(5) -0.4846(5) -0.2539(4) 0.0376(19) Uani 1 1 d . . . C38 C 0.0188(9) -0.5410(8) -0.3163(6) 0.083(4) Uani 1 1 d . . . H38 H 0.0533 -0.5237 -0.3495 0.100 Uiso 1 1 calc R . . C39 C -0.0416(8) -0.6221(7) -0.3328(6) 0.072(3) Uani 1 1 d . . . H39 H -0.0485 -0.6588 -0.3780 0.086 Uiso 1 1 calc R . . N40 N -0.0911(5) -0.6530(5) -0.2901(4) 0.0435(18) Uani 1 1 d . . . C41 C -0.0800(8) -0.5981(7) -0.2266(6) 0.068(3) Uani 1 1 d . . . H41 H -0.1141 -0.6178 -0.1940 0.082 Uiso 1 1 calc R . . C42 C -0.0210(8) -0.5148(7) -0.2076(6) 0.069(3) Uani 1 1 d . . . H42 H -0.0156 -0.4780 -0.1628 0.083 Uiso 1 1 calc R . . C43 C -0.0678(6) -0.1031(6) -0.1575(5) 0.042(2) Uani 1 1 d . . . C44 C -0.1229(7) -0.0992(7) -0.2192(6) 0.060(3) Uani 1 1 d . . . H44 H -0.1041 -0.1122 -0.2626 0.072 Uiso 1 1 calc R . . C45 C -0.2042(7) -0.0760(7) -0.2153(6) 0.060(3) Uani 1 1 d . . . H45 H -0.2402 -0.0732 -0.2572 0.072 Uiso 1 1 calc R . . N46 N -0.2352(5) -0.0578(5) -0.1582(5) 0.057(2) Uani 1 1 d . . . C47 C -0.1838(7) -0.0626(7) -0.1009(6) 0.066(3) Uani 1 1 d . . . H47 H -0.2052 -0.0499 -0.0586 0.079 Uiso 1 1 calc R . . C48 C -0.1012(7) -0.0851(7) -0.0988(5) 0.059(3) Uani 1 1 d . . . H48 H -0.0677 -0.0878 -0.0560 0.071 Uiso 1 1 calc R . . Zn49 Zn 0.22761(6) -0.18183(6) -0.16812(5) 0.0355(3) Uani 1 1 d . . . N50 N 0.2863(5) -0.2383(5) 0.3995(3) 0.0452(18) Uani 1 1 d . . . N51 N 0.2819(5) -0.2478(5) 0.2530(4) 0.0423(17) Uani 1 1 d . . . N52 N 0.1270(5) -0.1745(4) 0.2488(3) 0.0380(16) Uani 1 1 d . . . N53 N 0.1332(5) -0.1644(5) 0.3946(4) 0.0453(18) Uani 1 1 d . . . C54 C 0.1518(7) -0.1570(6) 0.4647(4) 0.050(2) Uani 1 1 d . . . C55 C 0.2182(6) -0.1871(6) 0.4991(4) 0.044(2) Uani 1 1 d . . . C56 C 0.2790(6) -0.2262(6) 0.4677(5) 0.048(2) Uani 1 1 d . . . C57 C 0.3422(7) -0.2626(7) 0.5020(5) 0.059(3) Uani 1 1 d . . . H57 H 0.3516 -0.2620 0.5499 0.071 Uiso 1 1 calc R . . C58 C 0.3857(7) -0.2978(7) 0.4540(5) 0.063(3) Uani 1 1 d . . . H58 H 0.4300 -0.3275 0.4616 0.075 Uiso 1 1 calc R . . C59 C 0.3523(7) -0.2819(7) 0.3896(5) 0.055(3) Uani 1 1 d . . . C60 C 0.3819(7) -0.3041(7) 0.3264(5) 0.054(2) Uani 1 1 d . . . C61 C 0.3540(7) -0.2830(6) 0.2661(5) 0.048(2) Uani 1 1 d . . . C62 C 0.3973(7) -0.2922(7) 0.2060(5) 0.055(3) Uani 1 1 d . . . H62 H 0.4499 -0.3131 0.2014 0.066 Uiso 1 1 calc R . . C63 C 0.3503(7) -0.2661(7) 0.1577(5) 0.055(3) Uani 1 1 d . . . H63 H 0.3629 -0.2657 0.1128 0.066 Uiso 1 1 calc R . . C64 C 0.2769(6) -0.2386(6) 0.1875(4) 0.0388(19) Uani 1 1 d . . . C65 C 0.2093(6) -0.2097(5) 0.1532(4) 0.040(2) Uani 1 1 d . . . C66 C 0.1389(6) -0.1817(5) 0.1818(4) 0.0374(19) Uani 1 1 d . . . C67 C 0.0633(6) -0.1610(6) 0.1430(4) 0.042(2) Uani 1 1 d . . . H67 H 0.0544 -0.1610 0.0953 0.051 Uiso 1 1 calc R . . C68 C 0.0079(6) -0.1417(6) 0.1878(4) 0.046(2) Uani 1 1 d . . . H68 H -0.0482 -0.1263 0.1771 0.055 Uiso 1 1 calc R . . C69 C 0.0485(6) -0.1484(5) 0.2541(4) 0.0388(19) Uani 1 1 d . . . C70 C 0.0151(6) -0.1288(6) 0.3153(5) 0.045(2) Uani 1 1 d . . . C71 C 0.0589(7) -0.1313(6) 0.3817(5) 0.048(2) Uani 1 1 d . . . C72 C 0.0318(8) -0.1011(7) 0.4469(5) 0.060(3) Uani 1 1 d . . . H72 H -0.0172 -0.0757 0.4527 0.073 Uiso 1 1 calc R . . C73 C 0.0889(8) -0.1156(7) 0.4976(5) 0.061(3) Uani 1 1 d . . . H73 H 0.0884 -0.1016 0.5461 0.074 Uiso 1 1 calc R . . C74 C 0.2209(6) -0.1813(6) 0.5743(4) 0.044(2) Uani 1 1 d . . . C75 C 0.3005(7) -0.1315(6) 0.6265(4) 0.050(2) Uani 1 1 d . . . H75 H 0.3561 -0.0987 0.6152 0.060 Uiso 1 1 calc R . . C76 C 0.2998(7) -0.1291(6) 0.6959(5) 0.052(2) Uani 1 1 d . . . H76 H 0.3559 -0.0948 0.7310 0.063 Uiso 1 1 calc R . . N77 N 0.2235(5) -0.1732(5) 0.7154(3) 0.0404(17) Uani 1 1 d . . . C78 C 0.1475(6) -0.2211(7) 0.6646(5) 0.054(3) Uani 1 1 d . . . H78 H 0.0928 -0.2535 0.6771 0.065 Uiso 1 1 calc R . . C79 C 0.1433(7) -0.2269(7) 0.5952(5) 0.061(3) Uani 1 1 d . . . H79 H 0.0866 -0.2625 0.5613 0.073 Uiso 1 1 calc R . . C80 C 0.4526(8) -0.3527(7) 0.3253(5) 0.059(3) Uani 1 1 d . . . C81 C 0.4254(10) -0.4342(10) 0.2878(10) 0.122(6) Uani 1 1 d . . . H81 H 0.3608 -0.4608 0.2617 0.146 Uiso 1 1 calc R . . C82 C 0.4884(12) -0.4815(11) 0.2856(12) 0.148(8) Uani 1 1 d . . . H82 H 0.4637 -0.5403 0.2607 0.177 Uiso 1 1 calc R . . N83 N 0.5767(10) -0.4504(10) 0.3150(7) 0.108(4) Uani 1 1 d . . . C84 C 0.6065(13) -0.3714(14) 0.3464(13) 0.162(9) Uani 1 1 d . . . H84 H 0.6732 -0.3456 0.3671 0.195 Uiso 1 1 calc R . . C85 C 0.5464(11) -0.3185(11) 0.3528(11) 0.150(8) Uani 1 1 d . . . H85 H 0.5735 -0.2595 0.3766 0.180 Uiso 1 1 calc R . . C86 C 0.2146(6) -0.2055(6) 0.0803(4) 0.0385(19) Uani 1 1 d . . . C87 C 0.1878(7) -0.2790(6) 0.0232(5) 0.046(2) Uani 1 1 d . . . H87 H 0.1633 -0.3338 0.0294 0.056 Uiso 1 1 calc R . . C88 C 0.1975(7) -0.2702(6) -0.0413(4) 0.047(2) Uani 1 1 d . . . H88 H 0.1816 -0.3206 -0.0789 0.056 Uiso 1 1 calc R . . N89 N 0.2278(5) -0.1957(5) -0.0554(3) 0.0394(16) Uani 1 1 d . . . C90 C 0.2528(6) -0.1263(6) -0.0012(4) 0.040(2) Uani 1 1 d . . . H90 H 0.2760 -0.0724 -0.0094 0.049 Uiso 1 1 calc R . . C91 C 0.2467(6) -0.1281(6) 0.0667(4) 0.0383(19) Uani 1 1 d . . . H91 H 0.2644 -0.0767 0.1035 0.046 Uiso 1 1 calc R . . C92 C -0.0749(7) -0.1059(6) 0.3104(5) 0.048(2) Uani 1 1 d . . . C93 C -0.0823(8) -0.0342(7) 0.2932(5) 0.057(3) Uani 1 1 d . . . H93 H -0.0269 0.0053 0.2873 0.068 Uiso 1 1 calc R . . C94 C -0.1710(8) -0.0191(7) 0.2844(5) 0.064(3) Uani 1 1 d . . . H94 H -0.1744 0.0298 0.2707 0.076 Uiso 1 1 calc R . . N95 N -0.2505(7) -0.0701(7) 0.2944(5) 0.076(3) Uani 1 1 d . . . C96 C -0.2427(9) -0.1386(9) 0.3118(8) 0.097(5) Uani 1 1 d . . . H96 H -0.2987 -0.1767 0.3184 0.116 Uiso 1 1 calc R . . C97 C -0.1584(8) -0.1576(8) 0.3209(7) 0.085(4) Uani 1 1 d . . . H97 H -0.1574 -0.2070 0.3347 0.102 Uiso 1 1 calc R . . Zn98 Zn 0.19299(7) -0.22312(7) 0.32008(5) 0.0399(3) Uani 1 1 d . . . C99 C 0.6136(10) 0.0484(8) 0.6111(7) 0.083(4) Uani 1 1 d . . . H99 H 0.6417 0.0495 0.5716 0.100 Uiso 1 1 calc R . . C100 C 0.6556(9) 0.0246(8) 0.6655(7) 0.084(4) Uani 1 1 d . . . H100 H 0.7111 0.0073 0.6639 0.101 Uiso 1 1 calc R . . C101 C 0.6135(9) 0.0271(8) 0.7220(7) 0.077(3) Uani 1 1 d . . . H101 H 0.6409 0.0110 0.7602 0.093 Uiso 1 1 calc R . . C102 C 0.5338(8) 0.0518(8) 0.7258(7) 0.073(3) Uani 1 1 d . . . H102 H 0.5086 0.0536 0.7667 0.087 Uiso 1 1 calc R . . C103 C 0.4891(9) 0.0743(7) 0.6718(7) 0.079(3) Uani 1 1 d . . . H103 H 0.4335 0.0914 0.6737 0.094 Uiso 1 1 calc R . . C104 C 0.5320(9) 0.0702(8) 0.6134(7) 0.082(4) Uani 1 1 d . . . N105 N 0.4858(10) 0.0944(8) 0.5565(7) 0.103(4) Uani 1 1 d . . . O106 O 0.5262(8) 0.0937(7) 0.5050(6) 0.111(3) Uani 1 1 d . . . O107 O 0.4103(9) 0.1121(8) 0.5593(7) 0.145(5) Uani 1 1 d . . . C108 C 0.1560(12) 0.2833(10) 0.4302(9) 0.169(9) Uiso 1 1 d G . . H108 H 0.1224 0.3201 0.4188 0.202 Uiso 1 1 calc R . . C109 C 0.2045(14) 0.2483(12) 0.3834(7) 0.255(16) Uiso 1 1 d G . . H109 H 0.2041 0.2612 0.3399 0.306 Uiso 1 1 calc R . . C110 C 0.2536(14) 0.1945(13) 0.4001(8) 0.253(17) Uiso 1 1 d G . . H110 H 0.2868 0.1706 0.3681 0.303 Uiso 1 1 calc R . . C111 C 0.2542(14) 0.1757(12) 0.4637(9) 0.207(13) Uiso 1 1 d G . . H111 H 0.2878 0.1389 0.4752 0.248 Uiso 1 1 calc R . . C112 C 0.2057(14) 0.2107(12) 0.5105(7) 0.226(15) Uiso 1 1 d G . . H112 H 0.2061 0.1978 0.5540 0.271 Uiso 1 1 calc R . . C113 C 0.1566(11) 0.2645(11) 0.4938(8) 0.151(8) Uiso 1 1 d G . . N114 N 0.1176(13) 0.3184(10) 0.5496(10) 0.148(7) Uiso 1 1 d . . . O115 O 0.0671(8) 0.3538(10) 0.5260(7) 0.146(5) Uiso 1 1 d . . . O116 O 0.1450(10) 0.3230(10) 0.6115(8) 0.155(5) Uiso 1 1 d . . . C117 C 0.2834(14) 0.3460(9) 1.0304(7) 0.222(16) Uiso 1 1 d G . . H117 H 0.2839 0.2940 1.0009 0.266 Uiso 1 1 calc R . . C118 C 0.3668(11) 0.4160(12) 1.0534(9) 0.167(9) Uiso 1 1 d G . . H118 H 0.4243 0.4118 1.0395 0.200 Uiso 1 1 calc R . . C119 C 0.3659(14) 0.4922(10) 1.0966(11) 0.77(9) Uiso 1 1 d G . . H119 H 0.4229 0.5400 1.1123 0.923 Uiso 1 1 calc R . . C120 C 0.2817(18) 0.4984(11) 1.1168(11) 0.45(4) Uiso 1 1 d G . . H120 H 0.2811 0.5504 1.1463 0.537 Uiso 1 1 calc R . . C121 C 0.1983(14) 0.4284(15) 1.0938(11) 0.27(2) Uiso 1 1 d G . . H121 H 0.1408 0.4326 1.1076 0.323 Uiso 1 1 calc R . . C122 C 0.1991(11) 0.3522(11) 1.0506(9) 0.185(13) Uiso 1 1 d G . . N123 N 0.101(2) 0.2775(12) 1.0264(8) 0.190(11) Uiso 1 1 d . . . O124 O 0.0408(18) 0.295(3) 1.0390(12) 0.37(2) Uiso 1 1 d . . . O125 O 0.1258(8) 0.2135(9) 0.9866(7) 0.142(4) Uiso 1 1 d . . . C126 C 0.7499(17) 0.4952(18) 0.5427(16) 0.136(12) Uiso 0.50 1 d PG A 1 C127 C 0.702(2) 0.5250(19) 0.5928(12) 0.166(16) Uiso 0.50 1 d PG A 1 C128 C 0.617(2) 0.5408(19) 0.5722(18) 0.138(13) Uiso 0.50 1 d PG A 1 C129 C 0.579(2) 0.527(3) 0.502(2) 0.35(5) Uiso 0.50 1 d PG A 1 C130 C 0.627(3) 0.497(3) 0.4515(14) 0.73(13) Uiso 0.50 1 d PG A 1 C131 C 0.712(2) 0.4813(19) 0.4721(14) 0.113(10) Uiso 0.50 1 d PG A 1 N132 N 0.724(3) 0.457(3) 0.422(2) 0.183(14) Uiso 0.50 1 d P A 1 O133 O 0.8055(19) 0.4295(16) 0.4147(13) 0.142(8) Uiso 0.50 1 d P A 1 O134 O 0.804(7) 0.547(6) 0.422(5) 0.49(5) Uiso 0.50 1 d P A 1 C135 C 0.708(2) 0.5022(16) 0.0872(17) 0.164(19) Uiso 0.50 1 d PG B 1 H135 H 0.6477 0.4584 0.0743 0.196 Uiso 0.50 1 calc PR B 1 C136 C 0.783(3) 0.4900(15) 0.0564(17) 0.35(4) Uiso 0.50 1 d PG B 1 H136 H 0.7742 0.4379 0.0224 0.424 Uiso 0.50 1 calc PR B 1 C137 C 0.872(2) 0.554(2) 0.075(2) 0.47(9) Uiso 0.50 1 d PG B 1 C138 C 0.885(2) 0.6304(18) 0.125(2) 0.84(18) Uiso 0.50 1 d PG B 1 H138 H 0.9457 0.6742 0.1379 1.003 Uiso 0.50 1 calc PR B 1 C139 C 0.810(3) 0.6426(16) 0.1558(15) 0.28(5) Uiso 0.50 1 d PG B 1 H139 H 0.8193 0.6948 0.1898 0.330 Uiso 0.50 1 calc PR B 1 C140 C 0.722(3) 0.579(2) 0.1369(16) 0.19(3) Uiso 0.50 1 d PG B 1 N141 N 0.656(3) 0.591(3) 0.1594(19) 0.154(12) Uiso 0.50 1 d P B 1 O142 O 0.557(4) 0.550(3) 0.140(2) 0.251(17) Uiso 0.50 1 d P B 1 O143 O 0.647(3) 0.669(3) 0.205(2) 0.253(17) Uiso 0.50 1 d P B 1 C126' C 0.648(4) 0.487(3) 0.462(3) 0.192(19) Uiso 0.50 1 d P C 2 C127' C 0.745(5) 0.514(4) 0.632(3) 0.24(3) Uiso 0.50 1 d P D 2 C128' C 0.816(3) 0.472(3) 0.554(2) 0.153(14) Uiso 0.50 1 d P . 2 C129' C 0.874(5) 0.448(4) 0.516(3) 0.16(2) Uiso 0.50 1 d P . 2 C130' C 0.147(4) 0.554(3) 0.513(3) 0.122(16) Uiso 0.50 1 d P . 2 C131' C 0.693(6) 0.554(5) 0.586(4) 0.30(4) Uiso 0.50 1 d P D 2 C132' C 0.784(4) 0.472(3) 0.483(3) 0.182(19) Uiso 0.50 1 d P . 2 C133' C 0.866(5) 0.431(4) 0.426(4) 0.24(3) Uiso 0.50 1 d P . 2 C134' C 0.920(9) 0.526(8) 0.534(6) 0.43(6) Uiso 0.50 1 d P . 2 C135' C 0.769(2) 0.4874(13) 0.0539(15) 0.17(2) Uiso 0.50 1 d PG E 2 H135' H 0.7546 0.4354 0.0184 0.203 Uiso 0.50 1 calc PR E 2 C136' C 0.6978(19) 0.5035(16) 0.0882(16) 0.124(13) Uiso 0.50 1 d PG E 2 H136' H 0.6354 0.4625 0.0761 0.149 Uiso 0.50 1 calc PR E 2 C137' C 0.718(3) 0.5796(19) 0.1401(15) 0.24(4) Uiso 0.50 1 d PG E 2 C138' C 0.810(3) 0.6396(15) 0.1577(13) 0.31(6) Uiso 0.50 1 d PG E 2 H138' H 0.8235 0.6916 0.1932 0.368 Uiso 0.50 1 calc PR E 2 C139' C 0.880(2) 0.6235(17) 0.1234(19) 0.41(10) Uiso 0.50 1 d PG E 2 H139' H 0.9427 0.6645 0.1354 0.493 Uiso 0.50 1 calc PR E 2 C140' C 0.860(2) 0.5474(19) 0.0715(19) 0.57(11) Uiso 0.50 1 d PG E 2 N141' N 0.9172(19) 0.4822(18) 0.0470(14) 0.114(8) Uiso 0.50 1 d P E 2 O142' O 0.895(4) 0.498(3) -0.029(3) 0.30(2) Uiso 0.50 1 d P E 2 O143' O 0.999(2) 0.591(2) 0.0667(17) 0.179(12) Uiso 0.50 1 d P E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.030(4) 0.046(4) 0.033(4) 0.015(3) 0.005(3) 0.014(3) N2 0.029(4) 0.045(4) 0.038(4) 0.014(3) 0.010(3) 0.012(3) N3 0.031(4) 0.045(4) 0.036(4) 0.013(3) 0.006(3) 0.016(3) N4 0.038(4) 0.045(4) 0.040(4) 0.020(3) 0.013(3) 0.021(3) C5 0.036(4) 0.038(5) 0.039(5) 0.016(4) 0.013(4) 0.011(4) C6 0.037(4) 0.044(5) 0.024(4) 0.013(4) 0.005(3) 0.015(4) C7 0.035(4) 0.042(5) 0.030(4) 0.007(4) 0.011(3) 0.015(4) C8 0.024(4) 0.057(6) 0.057(6) 0.013(5) 0.019(4) 0.020(4) C9 0.027(4) 0.054(6) 0.066(6) 0.018(5) 0.017(4) 0.014(4) C10 0.026(4) 0.051(6) 0.047(5) 0.007(4) 0.012(4) 0.019(4) C11 0.038(5) 0.057(6) 0.047(5) 0.012(4) 0.017(4) 0.024(5) C12 0.039(5) 0.049(6) 0.042(5) 0.010(4) 0.015(4) 0.025(4) C13 0.033(5) 0.049(6) 0.097(8) 0.015(5) 0.024(5) 0.025(5) C14 0.044(6) 0.050(6) 0.082(7) 0.018(5) 0.026(5) 0.021(5) C15 0.042(5) 0.055(6) 0.036(5) 0.021(4) 0.017(4) 0.028(5) C16 0.039(5) 0.041(5) 0.039(5) 0.019(4) 0.013(4) 0.014(4) C17 0.037(5) 0.048(6) 0.047(5) 0.015(4) 0.010(4) 0.018(4) C18 0.032(5) 0.062(7) 0.062(6) 0.017(5) 0.007(4) 0.017(5) C19 0.033(5) 0.056(6) 0.072(7) 0.012(5) 0.010(5) 0.018(5) C20 0.030(4) 0.044(5) 0.048(5) 0.016(4) 0.011(4) 0.014(4) C21 0.027(4) 0.051(5) 0.041(5) 0.013(4) 0.012(4) 0.019(4) C22 0.027(4) 0.048(5) 0.032(4) 0.014(4) 0.008(3) 0.016(4) C23 0.041(5) 0.050(6) 0.038(5) 0.011(4) 0.009(4) 0.022(4) C24 0.032(4) 0.039(5) 0.042(5) 0.008(4) 0.009(4) 0.016(4) C25 0.028(4) 0.050(5) 0.032(4) 0.008(4) 0.009(3) 0.015(4) C26 0.034(4) 0.044(5) 0.053(6) 0.021(4) 0.014(4) 0.011(4) C27 0.054(6) 0.056(7) 0.063(7) 0.024(5) 0.021(5) 0.023(5) N28 0.047(5) 0.049(5) 0.067(6) 0.009(4) 0.019(4) 0.012(4) C29 0.036(5) 0.064(7) 0.052(6) 0.015(5) 0.013(4) 0.015(5) C30 0.040(5) 0.062(6) 0.045(5) 0.014(5) 0.018(4) 0.021(5) C31 0.035(5) 0.055(6) 0.072(7) 0.009(5) 0.021(5) 0.021(5) C32 0.054(7) 0.221(18) 0.070(9) 0.019(10) 0.028(6) 0.062(10) C33 0.077(10) 0.24(2) 0.094(11) -0.005(12) 0.036(9) 0.084(13) N34 0.041(5) 0.073(7) 0.137(11) 0.008(7) 0.019(7) 0.024(5) C35 0.062(8) 0.111(12) 0.136(14) 0.063(11) 0.029(9) 0.043(8) C36 0.058(7) 0.118(11) 0.121(11) 0.065(9) 0.045(7) 0.060(8) C37 0.024(4) 0.045(5) 0.042(5) 0.005(4) 0.008(4) 0.015(4) C38 0.105(10) 0.070(8) 0.057(7) 0.019(6) 0.033(7) -0.007(7) C39 0.096(9) 0.045(6) 0.062(7) 0.011(5) 0.034(6) -0.004(6) N40 0.040(4) 0.054(5) 0.048(4) 0.019(4) 0.020(3) 0.023(4) C41 0.083(8) 0.058(7) 0.053(7) 0.010(6) 0.017(6) 0.009(6) C42 0.089(8) 0.054(7) 0.054(7) 0.011(5) 0.021(6) 0.008(6) C43 0.029(4) 0.049(5) 0.049(5) 0.016(4) 0.005(4) 0.018(4) C44 0.048(6) 0.084(8) 0.067(7) 0.033(6) 0.029(5) 0.037(6) C45 0.042(5) 0.079(8) 0.077(8) 0.037(6) 0.021(5) 0.031(6) N46 0.035(4) 0.061(5) 0.079(6) 0.018(5) 0.014(4) 0.023(4) C47 0.049(6) 0.099(9) 0.065(7) 0.016(6) 0.030(5) 0.044(6) C48 0.053(6) 0.093(8) 0.054(6) 0.030(6) 0.026(5) 0.044(6) Zn49 0.0279(5) 0.0457(6) 0.0384(6) 0.0142(5) 0.0100(4) 0.0171(4) N50 0.051(4) 0.062(5) 0.029(4) 0.016(4) 0.009(3) 0.026(4) N51 0.043(4) 0.050(5) 0.039(4) 0.015(3) 0.012(3) 0.021(4) N52 0.040(4) 0.047(4) 0.031(4) 0.013(3) 0.010(3) 0.019(3) N53 0.049(4) 0.061(5) 0.039(4) 0.025(4) 0.018(3) 0.028(4) C54 0.064(6) 0.064(7) 0.029(5) 0.015(4) 0.020(4) 0.025(5) C55 0.051(5) 0.049(6) 0.037(5) 0.014(4) 0.013(4) 0.024(5) C56 0.039(5) 0.069(7) 0.041(5) 0.028(5) 0.013(4) 0.016(5) C57 0.066(7) 0.089(8) 0.033(5) 0.027(5) 0.007(5) 0.034(6) C58 0.064(7) 0.099(9) 0.052(6) 0.038(6) 0.021(5) 0.050(7) C59 0.054(6) 0.074(7) 0.056(6) 0.032(5) 0.026(5) 0.033(5) C60 0.058(6) 0.073(7) 0.050(6) 0.035(5) 0.019(5) 0.035(5) C61 0.055(6) 0.058(6) 0.041(5) 0.017(5) 0.019(4) 0.026(5) C62 0.056(6) 0.082(8) 0.049(6) 0.027(5) 0.028(5) 0.039(6) C63 0.063(6) 0.080(7) 0.036(5) 0.025(5) 0.018(5) 0.034(6) C64 0.038(5) 0.052(5) 0.029(4) 0.013(4) 0.009(4) 0.017(4) C65 0.038(5) 0.039(5) 0.042(5) 0.015(4) 0.009(4) 0.010(4) C66 0.041(5) 0.044(5) 0.031(4) 0.013(4) 0.012(4) 0.016(4) C67 0.045(5) 0.050(6) 0.037(5) 0.019(4) 0.009(4) 0.019(4) C68 0.049(5) 0.061(6) 0.043(5) 0.026(5) 0.019(4) 0.029(5) C69 0.046(5) 0.038(5) 0.035(5) 0.009(4) 0.007(4) 0.021(4) C70 0.050(5) 0.059(6) 0.045(5) 0.030(5) 0.021(4) 0.029(5) C71 0.060(6) 0.053(6) 0.039(5) 0.015(4) 0.016(4) 0.028(5) C72 0.084(8) 0.080(8) 0.037(5) 0.016(5) 0.020(5) 0.054(6) C73 0.085(8) 0.083(8) 0.040(5) 0.020(5) 0.022(5) 0.058(7) C74 0.044(5) 0.054(6) 0.038(5) 0.017(4) 0.013(4) 0.016(5) C75 0.051(5) 0.066(7) 0.037(5) 0.025(5) 0.014(4) 0.015(5) C76 0.047(5) 0.065(7) 0.041(5) 0.022(5) 0.013(4) 0.006(5) N77 0.037(4) 0.053(5) 0.036(4) 0.014(3) 0.011(3) 0.018(4) C78 0.039(5) 0.080(7) 0.038(5) 0.028(5) 0.002(4) 0.005(5) C79 0.047(6) 0.081(8) 0.039(5) 0.017(5) -0.002(4) 0.003(5) C80 0.063(7) 0.073(8) 0.049(6) 0.019(5) 0.010(5) 0.032(6) C81 0.068(9) 0.094(11) 0.202(18) 0.012(11) 0.011(10) 0.058(9) C82 0.082(11) 0.089(12) 0.26(2) 0.017(13) 0.008(14) 0.049(10) N83 0.095(10) 0.111(11) 0.133(11) 0.022(9) 0.020(8) 0.067(9) C84 0.085(12) 0.127(17) 0.26(3) 0.008(17) 0.022(14) 0.068(12) C85 0.069(10) 0.110(13) 0.26(2) 0.013(14) 0.025(13) 0.056(10) C86 0.035(4) 0.043(5) 0.038(5) 0.013(4) 0.008(4) 0.012(4) C87 0.057(6) 0.033(5) 0.045(5) 0.009(4) 0.015(4) 0.008(4) C88 0.063(6) 0.047(6) 0.026(5) 0.007(4) 0.007(4) 0.013(5) N89 0.040(4) 0.048(5) 0.037(4) 0.017(3) 0.013(3) 0.018(3) C90 0.036(5) 0.041(5) 0.041(5) 0.009(4) 0.007(4) 0.013(4) C91 0.037(5) 0.046(5) 0.031(5) 0.005(4) 0.011(4) 0.015(4) C92 0.053(6) 0.063(6) 0.045(5) 0.024(5) 0.017(4) 0.036(5) C93 0.064(6) 0.060(7) 0.056(6) 0.024(5) 0.016(5) 0.029(5) C94 0.074(8) 0.075(8) 0.061(7) 0.029(6) 0.026(6) 0.041(7) N95 0.066(6) 0.092(8) 0.094(7) 0.042(6) 0.026(5) 0.045(6) C96 0.062(8) 0.102(11) 0.167(14) 0.078(10) 0.049(9) 0.047(8) C97 0.059(7) 0.103(10) 0.140(12) 0.079(9) 0.057(8) 0.044(7) Zn98 0.0408(6) 0.0482(7) 0.0364(6) 0.0156(5) 0.0120(4) 0.0185(5) C99 0.085(9) 0.075(9) 0.083(9) 0.017(7) 0.014(7) 0.023(7) C100 0.079(8) 0.080(9) 0.096(10) 0.049(8) 0.006(8) 0.018(7) C101 0.084(9) 0.080(9) 0.087(9) 0.040(7) 0.037(7) 0.033(7) C102 0.060(7) 0.076(8) 0.083(9) 0.029(7) 0.021(6) 0.016(6) C103 0.071(8) 0.061(8) 0.092(10) 0.021(7) 0.001(7) 0.010(6) C104 0.067(8) 0.082(9) 0.090(10) 0.034(8) -0.005(7) 0.018(7) N105 0.105(10) 0.105(10) 0.101(10) 0.040(8) 0.016(8) 0.028(8) O106 0.116(8) 0.109(8) 0.090(7) 0.036(6) -0.002(6) 0.013(6) O107 0.098(8) 0.166(12) 0.194(13) 0.069(9) 0.011(8) 0.074(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C7 1.354(10) . ? N1 C10 1.381(10) . ? N1 Zn49 2.067(6) . ? N2 C12 1.360(10) . ? N2 C15 1.368(11) . ? N2 Zn49 2.066(7) . ? N3 C17 1.358(11) . ? N3 C20 1.369(10) . ? N3 Zn49 2.061(7) . ? N4 C5 1.344(10) . ? N4 C22 1.366(9) . ? N4 Zn49 2.095(7) . ? C5 C6 1.431(11) . ? C5 C24 1.455(11) . ? C6 C7 1.409(11) . ? C6 C25 1.475(11) . ? C7 C8 1.450(11) . ? C8 C9 1.336(12) . ? C8 H8 0.9500 . ? C9 C10 1.441(12) . ? C9 H9 0.9500 . ? C10 C11 1.408(12) . ? C11 C12 1.388(12) . ? C11 C31 1.532(12) . ? C12 C13 1.433(12) . ? C13 C14 1.352(13) . ? C13 H13 0.9500 . ? C14 C15 1.420(12) . ? C14 H14 0.9500 . ? C15 C16 1.417(11) . ? C16 C17 1.426(11) . ? C16 C37 1.476(11) . ? C17 C18 1.443(12) . ? C18 C19 1.342(13) . ? C18 H18 0.9500 . ? C19 C20 1.441(12) . ? C19 H19 0.9500 . ? C20 C21 1.403(12) . ? C21 C22 1.400(11) . ? C21 C43 1.511(11) . ? C22 C23 1.430(12) . ? C23 C24 1.350(11) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.387(11) . ? C25 C30 1.396(11) . ? C26 C27 1.385(13) . ? C26 H26 0.9500 . ? C27 N28 1.344(12) . ? C27 H27 0.9500 . ? N28 C29 1.335(12) . ? C29 C30 1.382(13) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.337(15) . ? C31 C36 1.357(14) . ? C32 C33 1.412(17) . ? C32 H32 0.9500 . ? C33 N34 1.279(18) . ? C33 H33 0.9500 . ? N34 C35 1.295(17) . ? C35 C36 1.383(16) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.347(13) . ? C37 C42 1.392(13) . ? C38 C39 1.357(14) . ? C38 H38 0.9500 . ? C39 N40 1.317(12) . ? C39 H39 0.9500 . ? N40 C41 1.355(12) . ? N40 Zn98 2.121(8) 2_545 ? C41 C42 1.377(14) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.348(12) . ? C43 C44 1.413(12) . ? C44 C45 1.374(13) . ? C44 H44 0.9500 . ? C45 N46 1.301(12) . ? C45 H45 0.9500 . ? N46 C47 1.322(13) . ? C47 C48 1.379(13) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? Zn49 N89 2.336(7) . ? Zn49 N77 2.378(7) 1_554 ? N50 C56 1.364(10) . ? N50 C59 1.393(11) . ? N50 Zn98 2.072(7) . ? N51 C64 1.359(10) . ? N51 C61 1.385(11) . ? N51 Zn98 2.071(7) . ? N52 C69 1.364(10) . ? N52 C66 1.368(10) . ? N52 Zn98 2.076(6) . ? N53 C54 1.367(10) . ? N53 C71 1.388(11) . ? N53 Zn98 2.052(7) . ? C54 C55 1.402(12) . ? C54 C73 1.459(12) . ? C55 C56 1.400(12) . ? C55 C74 1.487(12) . ? C56 C57 1.441(12) . ? C57 C58 1.354(13) . ? C57 H57 0.9500 . ? C58 C59 1.434(13) . ? C58 H58 0.9500 . ? C59 C60 1.407(13) . ? C60 C61 1.386(12) . ? C60 C80 1.505(13) . ? C61 C62 1.445(12) . ? C62 C63 1.344(12) . ? C62 H62 0.9500 . ? C63 C64 1.450(12) . ? C63 H63 0.9500 . ? C64 C65 1.399(11) . ? C65 C66 1.400(11) . ? C65 C86 1.499(11) . ? C66 C67 1.446(11) . ? C67 C68 1.349(11) . ? C67 H67 0.9500 . ? C68 C69 1.427(11) . ? C68 H68 0.9500 . ? C69 C70 1.397(11) . ? C70 C71 1.417(12) . ? C70 C92 1.486(12) . ? C71 C72 1.449(12) . ? C72 C73 1.345(13) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C75 1.377(12) . ? C74 C79 1.380(12) . ? C75 C76 1.389(12) . ? C75 H75 0.9500 . ? C76 N77 1.339(10) . ? C76 H76 0.9500 . ? N77 C78 1.324(11) . ? N77 Zn49 2.378(7) 1_556 ? C78 C79 1.368(12) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C80 C85 1.327(17) . ? C80 C81 1.335(17) . ? C81 C82 1.393(17) . ? C81 H81 0.9500 . ? C82 N83 1.261(18) . ? C82 H82 0.9500 . ? N83 C84 1.27(2) . ? C84 C85 1.431(19) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C86 C91 1.379(11) . ? C86 C87 1.406(12) . ? C87 C88 1.364(12) . ? C87 H87 0.9500 . ? C88 N89 1.338(11) . ? C88 H88 0.9500 . ? N89 C90 1.332(10) . ? C90 C91 1.391(11) . ? C90 H90 0.9500 . ? C91 H91 0.9500 . ? C92 C93 1.375(12) . ? C92 C97 1.383(14) . ? C93 C94 1.403(13) . ? C93 H93 0.9500 . ? C94 N95 1.331(14) . ? C94 H94 0.9500 . ? N95 C96 1.326(14) . ? C96 C97 1.374(15) . ? C96 H96 0.9500 . ? C97 H97 0.9500 . ? Zn98 N40 2.121(8) 2_545 ? C99 C104 1.364(17) . ? C99 C100 1.381(16) . ? C99 H99 0.9500 . ? C100 C101 1.372(16) . ? C100 H100 0.9500 . ? C101 C102 1.365(15) . ? C101 H101 0.9500 . ? C102 C103 1.378(16) . ? C102 H102 0.9500 . ? C103 C104 1.410(18) . ? C103 H103 0.9500 . ? C104 N105 1.452(17) . ? N105 O107 1.241(15) . ? N105 O106 1.268(15) . ? C108 C109 1.3900 . ? C108 C113 1.3900 . ? C108 H108 0.9500 . ? C109 C110 1.3900 . ? C109 H109 0.9500 . ? C110 C111 1.3900 . ? C110 H110 0.9500 . ? C111 C112 1.3900 . ? C111 H111 0.9500 . ? C112 C113 1.3900 . ? C112 H112 0.9500 . ? C113 N114 1.56(2) . ? N114 O115 1.196(16) . ? N114 O116 1.232(18) . ? C117 C118 1.3900 . ? C117 C122 1.3900 . ? C117 H117 0.9500 . ? C118 C119 1.3900 . ? C118 H118 0.9500 . ? C119 C120 1.3900 . ? C119 H119 0.9500 . ? C120 C121 1.3900 . ? C120 H120 0.9500 . ? C121 C122 1.3900 . ? C121 H121 0.9500 . ? C122 N123 1.57(3) . ? N123 O124 1.07(3) . ? N123 O125 1.36(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 N1 C10 107.4(7) . . ? C7 N1 Zn49 126.7(5) . . ? C10 N1 Zn49 125.1(6) . . ? C12 N2 C15 106.8(7) . . ? C12 N2 Zn49 125.8(6) . . ? C15 N2 Zn49 127.4(5) . . ? C17 N3 C20 106.7(7) . . ? C17 N3 Zn49 126.7(5) . . ? C20 N3 Zn49 126.6(6) . . ? C5 N4 C22 108.6(7) . . ? C5 N4 Zn49 126.6(5) . . ? C22 N4 Zn49 124.3(6) . . ? N4 C5 C6 126.1(7) . . ? N4 C5 C24 108.8(7) . . ? C6 C5 C24 125.2(7) . . ? C7 C6 C5 124.1(7) . . ? C7 C6 C25 119.3(7) . . ? C5 C6 C25 116.5(7) . . ? N1 C7 C6 127.1(7) . . ? N1 C7 C8 109.0(7) . . ? C6 C7 C8 123.7(8) . . ? C9 C8 C7 107.5(8) . . ? C9 C8 H8 126.3 . . ? C7 C8 H8 126.3 . . ? C8 C9 C10 107.5(8) . . ? C8 C9 H9 126.3 . . ? C10 C9 H9 126.3 . . ? N1 C10 C11 124.2(8) . . ? N1 C10 C9 108.6(8) . . ? C11 C10 C9 127.2(8) . . ? C12 C11 C10 128.5(8) . . ? C12 C11 C31 116.2(8) . . ? C10 C11 C31 115.2(8) . . ? N2 C12 C11 124.9(8) . . ? N2 C12 C13 109.2(8) . . ? C11 C12 C13 125.9(8) . . ? C14 C13 C12 107.2(8) . . ? C14 C13 H13 126.4 . . ? C12 C13 H13 126.4 . . ? C13 C14 C15 106.9(9) . . ? C13 C14 H14 126.6 . . ? C15 C14 H14 126.5 . . ? N2 C15 C16 124.4(7) . . ? N2 C15 C14 109.8(7) . . ? C16 C15 C14 125.7(8) . . ? C15 C16 C17 125.8(8) . . ? C15 C16 C37 117.8(7) . . ? C17 C16 C37 116.3(7) . . ? N3 C17 C16 125.7(7) . . ? N3 C17 C18 109.9(7) . . ? C16 C17 C18 124.5(8) . . ? C19 C18 C17 106.8(9) . . ? C19 C18 H18 126.6 . . ? C17 C18 H18 126.6 . . ? C18 C19 C20 107.3(8) . . ? C18 C19 H19 126.4 . . ? C20 C19 H19 126.4 . . ? N3 C20 C21 124.4(8) . . ? N3 C20 C19 109.3(8) . . ? C21 C20 C19 126.3(8) . . ? C22 C21 C20 127.7(7) . . ? C22 C21 C43 115.9(7) . . ? C20 C21 C43 116.4(7) . . ? N4 C22 C21 125.8(8) . . ? N4 C22 C23 108.4(7) . . ? C21 C22 C23 125.7(7) . . ? C24 C23 C22 108.0(7) . . ? C24 C23 H23 126.0 . . ? C22 C23 H23 126.0 . . ? C23 C24 C5 106.3(7) . . ? C23 C24 H24 126.8 . . ? C5 C24 H24 126.8 . . ? C26 C25 C30 115.7(8) . . ? C26 C25 C6 122.6(7) . . ? C30 C25 C6 121.7(8) . . ? C27 C26 C25 120.9(8) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? N28 C27 C26 122.7(9) . . ? N28 C27 H27 118.6 . . ? C26 C27 H27 118.6 . . ? C29 N28 C27 116.8(9) . . ? N28 C29 C30 123.5(9) . . ? N28 C29 H29 118.2 . . ? C30 C29 H29 118.3 . . ? C29 C30 C25 120.3(9) . . ? C29 C30 H30 119.9 . . ? C25 C30 H30 119.8 . . ? C32 C31 C36 116.4(11) . . ? C32 C31 C11 120.4(10) . . ? C36 C31 C11 123.1(10) . . ? C31 C32 C33 119.7(13) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? N34 C33 C32 123.0(14) . . ? N34 C33 H33 118.5 . . ? C32 C33 H33 118.5 . . ? C33 N34 C35 117.8(13) . . ? N34 C35 C36 122.7(14) . . ? N34 C35 H35 118.6 . . ? C36 C35 H35 118.7 . . ? C31 C36 C35 120.4(13) . . ? C31 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C38 C37 C42 116.0(9) . . ? C38 C37 C16 125.6(8) . . ? C42 C37 C16 118.3(8) . . ? C37 C38 C39 121.5(10) . . ? C37 C38 H38 119.3 . . ? C39 C38 H38 119.2 . . ? N40 C39 C38 124.1(10) . . ? N40 C39 H39 117.9 . . ? C38 C39 H39 118.0 . . ? C39 N40 C41 115.9(9) . . ? C39 N40 Zn98 123.2(7) . 2_545 ? C41 N40 Zn98 120.6(6) . 2_545 ? N40 C41 C42 122.4(10) . . ? N40 C41 H41 118.8 . . ? C42 C41 H41 118.8 . . ? C41 C42 C37 120.0(10) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C48 C43 C44 116.3(8) . . ? C48 C43 C21 124.7(8) . . ? C44 C43 C21 119.0(8) . . ? C45 C44 C43 118.7(9) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.6 . . ? N46 C45 C44 124.5(10) . . ? N46 C45 H45 117.8 . . ? C44 C45 H45 117.7 . . ? C45 N46 C47 116.4(8) . . ? N46 C47 C48 124.0(9) . . ? N46 C47 H47 118.0 . . ? C48 C47 H47 118.0 . . ? C43 C48 C47 120.1(9) . . ? C43 C48 H48 120.0 . . ? C47 C48 H48 119.9 . . ? N3 Zn49 N2 89.7(3) . . ? N3 Zn49 N1 178.9(3) . . ? N2 Zn49 N1 90.8(3) . . ? N3 Zn49 N4 90.5(3) . . ? N2 Zn49 N4 178.3(3) . . ? N1 Zn49 N4 89.0(3) . . ? N3 Zn49 N89 87.7(2) . . ? N2 Zn49 N89 92.8(2) . . ? N1 Zn49 N89 93.3(2) . . ? N4 Zn49 N89 88.9(2) . . ? N3 Zn49 N77 90.7(2) . 1_554 ? N2 Zn49 N77 85.7(2) . 1_554 ? N1 Zn49 N77 88.4(2) . 1_554 ? N4 Zn49 N77 92.6(2) . 1_554 ? N89 Zn49 N77 177.8(3) . 1_554 ? C56 N50 C59 107.0(7) . . ? C56 N50 Zn98 126.1(6) . . ? C59 N50 Zn98 125.2(6) . . ? C64 N51 C61 107.7(7) . . ? C64 N51 Zn98 127.3(5) . . ? C61 N51 Zn98 124.9(6) . . ? C69 N52 C66 107.1(7) . . ? C69 N52 Zn98 125.5(5) . . ? C66 N52 Zn98 125.6(5) . . ? C54 N53 C71 106.7(7) . . ? C54 N53 Zn98 127.3(6) . . ? C71 N53 Zn98 125.7(6) . . ? N53 C54 C55 125.5(8) . . ? N53 C54 C73 109.3(8) . . ? C55 C54 C73 125.2(8) . . ? C56 C55 C54 125.3(8) . . ? C56 C55 C74 117.0(8) . . ? C54 C55 C74 117.7(8) . . ? N50 C56 C55 125.8(8) . . ? N50 C56 C57 109.1(8) . . ? C55 C56 C57 125.1(8) . . ? C58 C57 C56 107.8(8) . . ? C58 C57 H57 126.1 . . ? C56 C57 H57 126.1 . . ? C57 C58 C59 107.1(8) . . ? C57 C58 H58 126.4 . . ? C59 C58 H58 126.4 . . ? N50 C59 C60 124.4(8) . . ? N50 C59 C58 109.0(8) . . ? C60 C59 C58 126.5(9) . . ? C61 C60 C59 125.8(9) . . ? C61 C60 C80 117.3(8) . . ? C59 C60 C80 116.9(8) . . ? N51 C61 C60 126.6(8) . . ? N51 C61 C62 107.9(8) . . ? C60 C61 C62 125.5(8) . . ? C63 C62 C61 108.3(8) . . ? C63 C62 H62 125.9 . . ? C61 C62 H62 125.9 . . ? C62 C63 C64 106.7(8) . . ? C62 C63 H63 126.6 . . ? C64 C63 H63 126.6 . . ? N51 C64 C65 125.3(7) . . ? N51 C64 C63 109.4(7) . . ? C65 C64 C63 125.3(7) . . ? C64 C65 C66 125.8(8) . . ? C64 C65 C86 117.1(7) . . ? C66 C65 C86 117.0(7) . . ? N52 C66 C65 126.0(7) . . ? N52 C66 C67 109.2(7) . . ? C65 C66 C67 124.7(7) . . ? C68 C67 C66 106.5(7) . . ? C68 C67 H67 126.8 . . ? C66 C67 H67 126.8 . . ? C67 C68 C69 107.9(7) . . ? C67 C68 H68 126.0 . . ? C69 C68 H68 126.0 . . ? N52 C69 C70 125.3(7) . . ? N52 C69 C68 109.3(7) . . ? C70 C69 C68 125.4(7) . . ? C69 C70 C71 125.0(8) . . ? C69 C70 C92 117.8(7) . . ? C71 C70 C92 117.2(7) . . ? N53 C71 C70 125.6(8) . . ? N53 C71 C72 109.3(8) . . ? C70 C71 C72 125.1(8) . . ? C73 C72 C71 107.2(9) . . ? C73 C72 H72 126.4 . . ? C71 C72 H72 126.4 . . ? C72 C73 C54 107.4(8) . . ? C72 C73 H73 126.3 . . ? C54 C73 H73 126.3 . . ? C75 C74 C79 116.3(8) . . ? C75 C74 C55 122.4(8) . . ? C79 C74 C55 121.3(8) . . ? C74 C75 C76 120.1(9) . . ? C74 C75 H75 119.9 . . ? C76 C75 H75 119.9 . . ? N77 C76 C75 122.8(9) . . ? N77 C76 H76 118.6 . . ? C75 C76 H76 118.6 . . ? C78 N77 C76 116.5(7) . . ? C78 N77 Zn49 120.1(6) . 1_556 ? C76 N77 Zn49 122.9(6) . 1_556 ? N77 C78 C79 123.9(9) . . ? N77 C78 H78 118.0 . . ? C79 C78 H78 118.0 . . ? C78 C79 C74 120.4(9) . . ? C78 C79 H79 119.8 . . ? C74 C79 H79 119.8 . . ? C85 C80 C81 114.3(12) . . ? C85 C80 C60 124.9(12) . . ? C81 C80 C60 120.4(10) . . ? C80 C81 C82 122.2(14) . . ? C80 C81 H81 118.9 . . ? C82 C81 H81 118.9 . . ? N83 C82 C81 123.4(16) . . ? N83 C82 H82 118.3 . . ? C81 C82 H82 118.3 . . ? C82 N83 C84 115.8(14) . . ? N83 C84 C85 124.5(17) . . ? N83 C84 H84 117.7 . . ? C85 C84 H84 117.7 . . ? C80 C85 C84 119.3(16) . . ? C80 C85 H85 120.3 . . ? C84 C85 H85 120.3 . . ? C91 C86 C87 117.2(8) . . ? C91 C86 C65 120.7(8) . . ? C87 C86 C65 122.1(8) . . ? C88 C87 C86 118.7(8) . . ? C88 C87 H87 120.6 . . ? C86 C87 H87 120.6 . . ? N89 C88 C87 124.8(8) . . ? N89 C88 H88 117.6 . . ? C87 C88 H88 117.6 . . ? C90 N89 C88 116.2(7) . . ? C90 N89 Zn49 119.5(6) . . ? C88 N89 Zn49 124.1(6) . . ? N89 C90 C91 123.6(8) . . ? N89 C90 H90 118.2 . . ? C91 C90 H90 118.2 . . ? C86 C91 C90 119.4(8) . . ? C86 C91 H91 120.3 . . ? C90 C91 H91 120.3 . . ? C93 C92 C97 115.4(9) . . ? C93 C92 C70 123.0(9) . . ? C97 C92 C70 121.6(9) . . ? C92 C93 C94 120.4(10) . . ? C92 C93 H93 119.8 . . ? C94 C93 H93 119.8 . . ? N95 C94 C93 123.0(10) . . ? N95 C94 H94 118.5 . . ? C93 C94 H94 118.5 . . ? C96 N95 C94 116.3(10) . . ? N95 C96 C97 123.8(12) . . ? N95 C96 H96 118.1 . . ? C97 C96 H96 118.1 . . ? C96 C97 C92 121.0(11) . . ? C96 C97 H97 119.5 . . ? C92 C97 H97 119.5 . . ? N53 Zn98 N51 163.5(3) . . ? N53 Zn98 N50 88.8(3) . . ? N51 Zn98 N50 89.1(3) . . ? N53 Zn98 N52 88.8(3) . . ? N51 Zn98 N52 88.9(3) . . ? N50 Zn98 N52 164.2(3) . . ? N53 Zn98 N40 98.7(3) . 2_545 ? N51 Zn98 N40 97.8(3) . 2_545 ? N50 Zn98 N40 97.7(3) . 2_545 ? N52 Zn98 N40 98.2(3) . 2_545 ? C104 C99 C100 120.6(13) . . ? C104 C99 H99 119.7 . . ? C100 C99 H99 119.7 . . ? C101 C100 C99 116.9(13) . . ? C101 C100 H100 121.5 . . ? C99 C100 H100 121.5 . . ? C102 C101 C100 122.8(12) . . ? C102 C101 H101 118.6 . . ? C100 C101 H101 118.6 . . ? C101 C102 C103 121.7(12) . . ? C101 C102 H102 119.1 . . ? C103 C102 H102 119.1 . . ? C102 C103 C104 115.1(12) . . ? C102 C103 H103 122.5 . . ? C104 C103 H103 122.4 . . ? C99 C104 C103 122.8(12) . . ? C99 C104 N105 121.6(14) . . ? C103 C104 N105 115.5(13) . . ? O107 N105 O106 124.2(14) . . ? O107 N105 C104 120.1(14) . . ? O106 N105 C104 115.6(14) . . ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 26.46 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 0.662 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.106 #=============================END====================================