# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Sally Brooker' _publ_contact_author_email Sbrooker@chemistry.otago.ac.nz _publ_author_name 'Sally Brooker' # Attachment '- fkd99_0.cif' data_fkd99_0 _database_code_depnum_ccdc_archive 'CCDC 813053' #TrackingRef '- fkd99_0.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H76 N8 O28 Zn5' _chemical_formula_weight 1732.18 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 P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.2518(17) _cell_length_b 15.4056(19) _cell_length_c 18.836(2) _cell_angle_alpha 82.352(7) _cell_angle_beta 70.545(6) _cell_angle_gamma 87.186(7) _cell_volume 3593.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 8164 _cell_measurement_theta_min 2.522 _cell_measurement_theta_max 26.599 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.601 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1780 _exptl_absorpt_coefficient_mu 1.734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6313 _exptl_absorpt_correction_T_max 0.8190 _exptl_absorpt_process_details 'SCALE (Bruker, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa Apex II area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67039 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 26.67 _reflns_number_total 14935 _reflns_number_gt 13088 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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. No disorder. All non-H ANIS. All H's calc and ride. Entire complex in asym unit: [Zn(II)5 (head unit-2H)5 (DMF)6)].2DMF ; _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^)+(0.0263P)^2^+2.6516P] 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 14935 _refine_ls_number_parameters 962 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0637 _refine_ls_wR_factor_gt 0.0604 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.703595(16) 0.628745(13) 0.855760(11) 0.01474(5) Uani 1 1 d . . . Zn2 Zn 0.512401(16) 0.805011(13) 0.925815(11) 0.01535(5) Uani 1 1 d . . . Zn3 Zn 0.634313(16) 0.746414(13) 0.728291(11) 0.01284(5) Uani 1 1 d . . . Zn4 Zn 0.482242(17) 0.725287(14) 0.595929(12) 0.01673(5) Uani 1 1 d . . . Zn5 Zn 0.732402(17) 0.844404(14) 0.561697(12) 0.01725(5) Uani 1 1 d . . . O1 O 0.63176(10) 0.85968(8) 0.66444(7) 0.0176(3) Uani 1 1 d . . . O2 O 0.53481(10) 0.82920(8) 0.81056(7) 0.0155(3) Uani 1 1 d . . . O3 O 0.38415(11) 0.89637(9) 0.93839(7) 0.0224(3) Uani 1 1 d . . . O4 O 0.66804(11) 0.97307(9) 0.53197(8) 0.0239(3) Uani 1 1 d . . . O5 O 0.59308(10) 0.64050(8) 0.80396(7) 0.0165(3) Uani 1 1 d . . . O6 O 0.50570(10) 0.69114(8) 0.69950(7) 0.0169(3) Uani 1 1 d . . . O7 O 0.33241(11) 0.65981(10) 0.64757(8) 0.0251(3) Uani 1 1 d . . . O8 O 0.60215(11) 0.51868(9) 0.92309(7) 0.0210(3) Uani 1 1 d . . . O9 O 0.80336(10) 0.61976(8) 0.91409(7) 0.0165(3) Uani 1 1 d . . . O10 O 0.62870(10) 0.71769(8) 0.93539(7) 0.0157(3) Uani 1 1 d . . . O11 O 0.47450(10) 0.81588(9) 1.04227(7) 0.0208(3) Uani 1 1 d . . . O12 O 0.96895(12) 0.58263(10) 1.06140(9) 0.0296(3) Uani 1 1 d . . . O13 O 0.82235(11) 0.83001(9) 0.45714(7) 0.0222(3) Uani 1 1 d . . . O14 O 0.62034(10) 0.78349(8) 0.52563(7) 0.0181(3) Uani 1 1 d . . . O15 O 0.43113(11) 0.73243(9) 0.50102(8) 0.0246(3) Uani 1 1 d . . . O16 O 0.99385(14) 0.79891(12) 0.24145(9) 0.0428(4) Uani 1 1 d . . . O17 O 0.76530(10) 0.73888(8) 0.76746(7) 0.0146(2) Uani 1 1 d . . . O18 O 0.75683(10) 0.72183(8) 0.62899(7) 0.0157(3) Uani 1 1 d . . . O19 O 1.01906(14) 0.66241(13) 0.45572(9) 0.0435(4) Uani 1 1 d . . . O20 O 1.04837(12) 0.74932(11) 0.80607(9) 0.0368(4) Uani 1 1 d . . . O21 O 0.79707(11) 0.53737(8) 0.78721(7) 0.0205(3) Uani 1 1 d . . . O22 O 0.61737(10) 0.91074(8) 0.91174(7) 0.0206(3) Uani 1 1 d . . . O23 O 0.40331(10) 0.70586(9) 0.94954(7) 0.0204(3) Uani 1 1 d . . . O24 O 0.54751(10) 0.60188(8) 0.56257(7) 0.0197(3) Uani 1 1 d . . . O25 O 0.40795(12) 0.84364(9) 0.62181(8) 0.0282(3) Uani 1 1 d . . . O26 O 0.86582(11) 0.90446(9) 0.57468(8) 0.0248(3) Uani 1 1 d . . . C9 C 0.51929(14) 0.58964(12) 0.80110(10) 0.0156(4) Uani 1 1 d . . . C10 C 0.46953(15) 0.61803(12) 0.74404(10) 0.0167(4) Uani 1 1 d . . . C41 C 0.88460(15) 0.51253(12) 0.79349(10) 0.0181(4) Uani 1 1 d . . . H41 H 0.9029 0.5298 0.8342 0.022 Uiso 1 1 calc R . . N1 N 0.95381(13) 0.46366(11) 0.74731(9) 0.0208(3) Uani 1 1 d . . . C5 C 0.49162(17) 1.06885(13) 0.69461(12) 0.0254(4) Uani 1 1 d . . . H5 H 0.4837 1.1239 0.6674 0.030 Uiso 1 1 calc R . . C2 C 0.51823(14) 0.90626(11) 0.77718(10) 0.0153(4) Uani 1 1 d . . . C6 C 0.55874(15) 1.00356(12) 0.65592(11) 0.0192(4) Uani 1 1 d . . . C7 C 0.38532(16) 0.96028(13) 0.89180(11) 0.0225(4) Uani 1 1 d . . . H7 H 0.3381 1.0070 0.9096 0.027 Uiso 1 1 calc R . . C3 C 0.45074(15) 0.97223(12) 0.81266(11) 0.0188(4) Uani 1 1 d . . . C1 C 0.57271(14) 0.92354(11) 0.69614(10) 0.0159(4) Uani 1 1 d . . . C4 C 0.43870(17) 1.05315(13) 0.77011(12) 0.0250(4) Uani 1 1 d . . . H4 H 0.3927 1.0970 0.7951 0.030 Uiso 1 1 calc R . . C8 C 0.60642(17) 1.02060(13) 0.57437(11) 0.0237(4) Uani 1 1 d . . . H8 H 0.5879 1.0747 0.5510 0.028 Uiso 1 1 calc R . . C14 C 0.48545(15) 0.51261(12) 0.85034(10) 0.0182(4) Uani 1 1 d . . . C16 C 0.53087(15) 0.48344(12) 0.90956(10) 0.0196(4) Uani 1 1 d . . . H16 H 0.5022 0.4312 0.9415 0.024 Uiso 1 1 calc R . . C50 C 0.63102(16) 0.57263(13) 0.57304(11) 0.0223(4) Uani 1 1 d . . . H50 H 0.6512 0.5944 0.6112 0.027 Uiso 1 1 calc R . . N4 N 0.69336(13) 0.51390(11) 0.53514(10) 0.0238(4) Uani 1 1 d . . . C19 C 0.64268(15) 0.75911(12) 1.05126(10) 0.0169(4) Uani 1 1 d . . . C22 C 0.82862(14) 0.65571(12) 1.02581(10) 0.0162(4) Uani 1 1 d . . . C24 C 0.91995(15) 0.59695(12) 1.01632(11) 0.0205(4) Uani 1 1 d . . . H24 H 0.9431 0.5677 0.9722 0.025 Uiso 1 1 calc R . . C20 C 0.70279(16) 0.75191(12) 1.10208(11) 0.0195(4) Uani 1 1 d . . . H20 H 0.6792 0.7824 1.1454 0.023 Uiso 1 1 calc R . . C17 C 0.77407(14) 0.66203(11) 0.97305(10) 0.0145(3) Uani 1 1 d . . . C18 C 0.67789(14) 0.71645(11) 0.98566(10) 0.0144(3) Uani 1 1 d . . . C47 C 0.34047(15) 0.70403(12) 0.91354(11) 0.0190(4) Uani 1 1 d . . . H47 H 0.3519 0.7443 0.8688 0.023 Uiso 1 1 calc R . . N3 N 0.25918(13) 0.65014(10) 0.93298(9) 0.0201(3) Uani 1 1 d . . . C37 C 1.04990(15) 0.69928(13) 0.66490(11) 0.0227(4) Uani 1 1 d . . . H37 H 1.1172 0.6974 0.6727 0.027 Uiso 1 1 calc R . . C33 C 0.85609(15) 0.72382(11) 0.71323(10) 0.0155(4) Uani 1 1 d . . . C36 C 1.04340(16) 0.68075(13) 0.59834(12) 0.0238(4) Uani 1 1 d . . . H36 H 1.1060 0.6639 0.5603 0.029 Uiso 1 1 calc R . . C38 C 0.95627(15) 0.72156(12) 0.72303(11) 0.0181(4) Uani 1 1 d . . . C34 C 0.85024(14) 0.70964(11) 0.64026(10) 0.0156(4) Uani 1 1 d . . . C40 C 0.96476(16) 0.74675(12) 0.79291(11) 0.0212(4) Uani 1 1 d . . . H40 H 0.9008 0.7621 0.8306 0.025 Uiso 1 1 calc R . . C23 C 0.54127(15) 0.80367(12) 1.07505(11) 0.0201(4) Uani 1 1 d . . . H23 H 0.5235 0.8266 1.1221 0.024 Uiso 1 1 calc R . . C26 C 0.66260(16) 0.77187(12) 0.45381(10) 0.0191(4) Uani 1 1 d . . . C27 C 0.60831(17) 0.74065(12) 0.40985(11) 0.0217(4) Uani 1 1 d . . . C25 C 0.77472(16) 0.79565(12) 0.41749(11) 0.0203(4) Uani 1 1 d . . . C29 C 0.76890(18) 0.75049(14) 0.29906(11) 0.0279(5) Uani 1 1 d . . . H29 H 0.8043 0.7429 0.2474 0.033 Uiso 1 1 calc R . . C28 C 0.66386(18) 0.73052(14) 0.33187(12) 0.0276(5) Uani 1 1 d . . . H28 H 0.6263 0.7094 0.3027 0.033 Uiso 1 1 calc R . . C30 C 0.82641(17) 0.78280(13) 0.34158(11) 0.0242(4) Uani 1 1 d . . . C32 C 0.93905(18) 0.80459(15) 0.30731(12) 0.0311(5) Uani 1 1 d . . . H32 H 0.9733 0.8251 0.3389 0.037 Uiso 1 1 calc R . . C31 C 0.49510(18) 0.72527(13) 0.43694(12) 0.0255(4) Uani 1 1 d . . . H31 H 0.4658 0.7075 0.4015 0.031 Uiso 1 1 calc R . . C11 C 0.38532(16) 0.56719(13) 0.74225(11) 0.0226(4) Uani 1 1 d . . . C15 C 0.32075(17) 0.59508(14) 0.69471(12) 0.0276(5) Uani 1 1 d . . . H15 H 0.2619 0.5586 0.7009 0.033 Uiso 1 1 calc R . . C53 C 0.34354(18) 0.85073(15) 0.68435(13) 0.0306(5) Uani 1 1 d . . . H53 H 0.3357 0.8024 0.7228 0.037 Uiso 1 1 calc R . . N5 N 0.28299(14) 0.92181(11) 0.70271(10) 0.0263(4) Uani 1 1 d . . . C48 C 0.18676(17) 0.65298(15) 0.88913(12) 0.0278(5) Uani 1 1 d . . . H48A H 0.2146 0.6936 0.8425 0.033 Uiso 1 1 calc R . . H48B H 0.1159 0.6729 0.9193 0.033 Uiso 1 1 calc R . . H48C H 0.1810 0.5943 0.8761 0.033 Uiso 1 1 calc R . . C56 C 0.95583(17) 0.88375(14) 0.53177(12) 0.0276(5) Uani 1 1 d . . . H56 H 0.9575 0.8521 0.4914 0.033 Uiso 1 1 calc R . . C21 C 0.79312(15) 0.70231(12) 1.08961(11) 0.0188(4) Uani 1 1 d . . . H21 H 0.8326 0.6989 1.1238 0.023 Uiso 1 1 calc R . . N6 N 1.04859(15) 0.90218(13) 0.53781(11) 0.0345(4) Uani 1 1 d . . . C44 C 0.70457(15) 0.91561(12) 0.85987(11) 0.0198(4) Uani 1 1 d . . . H44 H 0.7191 0.8751 0.8238 0.024 Uiso 1 1 calc R . . N2 N 0.77892(14) 0.97423(11) 0.85187(10) 0.0252(4) Uani 1 1 d . . . C45 C 0.76336(19) 1.03665(15) 0.90636(13) 0.0339(5) Uani 1 1 d . . . H45A H 0.6866 1.0442 0.9325 0.041 Uiso 1 1 calc R . . H45B H 0.7945 1.0931 0.8797 0.041 Uiso 1 1 calc R . . H45C H 0.7985 1.0146 0.9435 0.041 Uiso 1 1 calc R . . C39 C 0.93988(17) 0.67047(14) 0.51094(12) 0.0268(4) Uani 1 1 d . . . H39 H 0.8716 0.6662 0.5056 0.032 Uiso 1 1 calc R . . C35 C 0.94382(16) 0.68625(12) 0.58471(11) 0.0203(4) Uani 1 1 d . . . C43 C 0.93392(19) 0.43800(16) 0.68186(12) 0.0340(5) Uani 1 1 d . . . H43A H 0.8589 0.4498 0.6862 0.041 Uiso 1 1 calc R . . H43B H 0.9490 0.3753 0.6796 0.041 Uiso 1 1 calc R . . H43C H 0.9805 0.4715 0.6356 0.041 Uiso 1 1 calc R . . C12 C 0.35434(17) 0.48866(14) 0.79246(12) 0.0278(5) Uani 1 1 d . . . H12 H 0.2985 0.4544 0.7895 0.033 Uiso 1 1 calc R . . C13 C 0.40280(17) 0.46170(13) 0.84446(11) 0.0249(4) Uani 1 1 d . . . H13 H 0.3815 0.4085 0.8771 0.030 Uiso 1 1 calc R . . C42 C 1.05433(19) 0.43651(18) 0.75733(15) 0.0412(6) Uani 1 1 d . . . H42A H 1.0593 0.4584 0.8026 0.049 Uiso 1 1 calc R . . H42B H 1.1134 0.4603 0.7127 0.049 Uiso 1 1 calc R . . H42C H 1.0587 0.3724 0.7635 0.049 Uiso 1 1 calc R . . C55 C 0.2080(2) 0.92144(19) 0.77932(15) 0.0456(6) Uani 1 1 d . . . H55A H 0.2170 0.8673 0.8104 0.055 Uiso 1 1 calc R . . H55B H 0.1347 0.9248 0.7778 0.055 Uiso 1 1 calc R . . H55C H 0.2217 0.9719 0.8013 0.055 Uiso 1 1 calc R . . C58 C 1.1484(2) 0.87206(18) 0.48497(17) 0.0492(7) Uani 1 1 d . . . H58A H 1.1322 0.8303 0.4554 0.059 Uiso 1 1 calc R . . H58B H 1.1932 0.8435 0.5135 0.059 Uiso 1 1 calc R . . H58C H 1.1866 0.9223 0.4506 0.059 Uiso 1 1 calc R . . C49 C 0.23673(17) 0.58581(14) 1.00041(12) 0.0281(5) Uani 1 1 d . . . H49A H 0.2850 0.5951 1.0284 0.034 Uiso 1 1 calc R . . H49B H 0.2477 0.5267 0.9852 0.034 Uiso 1 1 calc R . . H49C H 0.1624 0.5924 1.0329 0.034 Uiso 1 1 calc R . . C51 C 0.7880(2) 0.48000(17) 0.55238(15) 0.0413(6) Uani 1 1 d . . . H51A H 0.7976 0.5107 0.5920 0.050 Uiso 1 1 calc R . . H51B H 0.8509 0.4892 0.5066 0.050 Uiso 1 1 calc R . . H51C H 0.7792 0.4172 0.5702 0.050 Uiso 1 1 calc R . . C46 C 0.88082(19) 0.97431(16) 0.79085(14) 0.0394(6) Uani 1 1 d . . . H46A H 0.8789 0.9315 0.7572 0.047 Uiso 1 1 calc R . . H46B H 0.9382 0.9587 0.8123 0.047 Uiso 1 1 calc R . . H46C H 0.8941 1.0328 0.7619 0.047 Uiso 1 1 calc R . . C57 C 1.0552(2) 0.94854(18) 0.59770(14) 0.0461(7) Uani 1 1 d . . . H57A H 0.9852 0.9741 0.6228 0.055 Uiso 1 1 calc R . . H57B H 1.1084 0.9953 0.5763 0.055 Uiso 1 1 calc R . . H57C H 1.0766 0.9078 0.6348 0.055 Uiso 1 1 calc R . . C52 C 0.6715(2) 0.47997(18) 0.47386(16) 0.0446(6) Uani 1 1 d . . . H52A H 0.6016 0.5015 0.4717 0.054 Uiso 1 1 calc R . . H52B H 0.6709 0.4158 0.4825 0.054 Uiso 1 1 calc R . . H52C H 0.7272 0.4996 0.4257 0.054 Uiso 1 1 calc R . . C54 C 0.2877(2) 0.99878(16) 0.64946(15) 0.0442(6) Uani 1 1 d . . . H54A H 0.3407 0.9899 0.6003 0.053 Uiso 1 1 calc R . . H54B H 0.3084 1.0491 0.6682 0.053 Uiso 1 1 calc R . . H54C H 0.2173 1.0098 0.6436 0.053 Uiso 1 1 calc R . . N7 N 0.01699(14) 1.13955(12) 0.96518(10) 0.0284(4) Uani 1 1 d . . . O27 O 0.15164(14) 1.04438(12) 0.91962(11) 0.0490(5) Uani 1 1 d . . . N8 N 0.30735(16) 0.71964(14) 0.22855(12) 0.0407(5) Uani 1 1 d . . . C59 C 0.08017(18) 1.09470(15) 0.91203(14) 0.0341(5) Uani 1 1 d . . . H59 H 0.0694 1.1020 0.8642 0.041 Uiso 1 1 calc R . . C64 C 0.26597(19) 0.69793(17) 0.17086(14) 0.0384(6) Uani 1 1 d . . . H64A H 0.2782 0.6356 0.1653 0.046 Uiso 1 1 calc R . . H64B H 0.3027 0.7330 0.1224 0.046 Uiso 1 1 calc R . . H64C H 0.1890 0.7105 0.1859 0.046 Uiso 1 1 calc R . . C60 C 0.0323(2) 1.13371(17) 1.03832(13) 0.0418(6) Uani 1 1 d . . . H60A H -0.0167 1.0901 1.0742 0.050 Uiso 1 1 calc R . . H60B H 0.0177 1.1909 1.0572 0.050 Uiso 1 1 calc R . . H60C H 0.1063 1.1162 1.0330 0.050 Uiso 1 1 calc R . . C61 C -0.06842(19) 1.19507(16) 0.95276(15) 0.0381(6) Uani 1 1 d . . . H61A H -0.0684 1.1939 0.9009 0.046 Uiso 1 1 calc R . . H61B H -0.0574 1.2552 0.9601 0.046 Uiso 1 1 calc R . . H61C H -0.1372 1.1736 0.9889 0.046 Uiso 1 1 calc R . . O28 O 0.3938(2) 0.6749(2) 0.31157(16) 0.0972(10) Uani 1 1 d . . . C62 C 0.3584(2) 0.6614(2) 0.26220(17) 0.0561(8) Uani 1 1 d . . . H62 H 0.3684 0.6045 0.2466 0.067 Uiso 1 1 calc R . . C63 C 0.2890(3) 0.8087(2) 0.2483(2) 0.0683(9) Uani 1 1 d . . . H63A H 0.3187 0.8151 0.2885 0.082 Uiso 1 1 calc R . . H63B H 0.2120 0.8209 0.2661 0.082 Uiso 1 1 calc R . . H63C H 0.3241 0.8501 0.2034 0.082 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01683(11) 0.01514(10) 0.01434(10) -0.00346(8) -0.00766(8) 0.00276(8) Zn2 0.01471(11) 0.01633(10) 0.01482(10) -0.00312(8) -0.00445(8) 0.00195(8) Zn3 0.01457(10) 0.01176(10) 0.01316(10) -0.00215(7) -0.00577(8) 0.00101(7) Zn4 0.01770(11) 0.01750(11) 0.01746(11) -0.00370(8) -0.00878(9) 0.00191(8) Zn5 0.01936(11) 0.01834(11) 0.01355(10) -0.00299(8) -0.00426(8) -0.00107(8) O1 0.0220(7) 0.0143(6) 0.0149(6) -0.0020(5) -0.0043(5) 0.0027(5) O2 0.0178(6) 0.0133(6) 0.0154(6) -0.0028(5) -0.0057(5) 0.0030(5) O3 0.0214(7) 0.0244(7) 0.0195(7) -0.0046(6) -0.0046(6) 0.0071(6) O4 0.0291(8) 0.0201(7) 0.0202(7) -0.0002(6) -0.0057(6) 0.0007(6) O5 0.0182(7) 0.0149(6) 0.0191(6) 0.0000(5) -0.0101(5) -0.0019(5) O6 0.0180(7) 0.0177(6) 0.0164(6) -0.0019(5) -0.0074(5) -0.0028(5) O7 0.0203(7) 0.0359(8) 0.0212(7) -0.0003(6) -0.0103(6) -0.0039(6) O8 0.0221(7) 0.0204(7) 0.0209(7) 0.0004(5) -0.0090(6) 0.0008(5) O9 0.0187(7) 0.0177(6) 0.0147(6) -0.0048(5) -0.0073(5) 0.0038(5) O10 0.0179(7) 0.0169(6) 0.0141(6) -0.0041(5) -0.0074(5) 0.0028(5) O11 0.0193(7) 0.0244(7) 0.0184(7) -0.0058(5) -0.0054(5) 0.0033(5) O12 0.0283(8) 0.0359(8) 0.0338(8) -0.0112(7) -0.0207(7) 0.0081(6) O13 0.0231(7) 0.0256(7) 0.0164(7) -0.0044(5) -0.0039(6) -0.0007(6) O14 0.0230(7) 0.0188(7) 0.0138(6) -0.0026(5) -0.0073(5) -0.0004(5) O15 0.0270(8) 0.0260(7) 0.0253(8) -0.0005(6) -0.0160(6) 0.0009(6) O16 0.0384(10) 0.0612(12) 0.0217(8) -0.0109(8) 0.0003(7) 0.0105(8) O17 0.0148(6) 0.0156(6) 0.0145(6) -0.0036(5) -0.0059(5) 0.0008(5) O18 0.0158(6) 0.0176(6) 0.0158(6) -0.0043(5) -0.0073(5) 0.0018(5) O19 0.0364(10) 0.0677(12) 0.0279(9) -0.0271(8) -0.0072(7) 0.0175(8) O20 0.0292(9) 0.0536(10) 0.0384(9) -0.0135(8) -0.0233(7) 0.0043(7) O21 0.0238(7) 0.0186(7) 0.0229(7) -0.0079(5) -0.0113(6) 0.0053(5) O22 0.0211(7) 0.0198(7) 0.0204(7) -0.0052(5) -0.0051(6) -0.0002(5) O23 0.0187(7) 0.0216(7) 0.0217(7) -0.0002(5) -0.0087(6) -0.0013(5) O24 0.0216(7) 0.0183(7) 0.0222(7) -0.0040(5) -0.0110(6) 0.0018(5) O25 0.0282(8) 0.0282(8) 0.0297(8) -0.0086(6) -0.0103(7) 0.0057(6) O26 0.0276(8) 0.0231(7) 0.0231(7) -0.0014(6) -0.0069(6) -0.0073(6) C9 0.0156(9) 0.0151(9) 0.0156(9) -0.0056(7) -0.0032(7) 0.0005(7) C10 0.0174(9) 0.0186(9) 0.0144(9) -0.0049(7) -0.0043(7) -0.0009(7) C41 0.0224(10) 0.0164(9) 0.0168(9) -0.0046(7) -0.0075(8) 0.0001(7) N1 0.0235(9) 0.0225(8) 0.0186(8) -0.0079(7) -0.0087(7) 0.0050(7) C5 0.0336(12) 0.0147(9) 0.0294(11) -0.0025(8) -0.0135(9) 0.0065(8) C2 0.0164(9) 0.0139(8) 0.0190(9) -0.0041(7) -0.0094(7) 0.0002(7) C6 0.0227(10) 0.0155(9) 0.0204(9) -0.0027(7) -0.0084(8) 0.0008(7) C7 0.0212(10) 0.0231(10) 0.0249(10) -0.0102(8) -0.0082(8) 0.0081(8) C3 0.0197(10) 0.0185(9) 0.0206(9) -0.0063(7) -0.0089(8) 0.0042(7) C1 0.0154(9) 0.0142(9) 0.0198(9) -0.0043(7) -0.0072(7) 0.0000(7) C4 0.0308(11) 0.0185(10) 0.0280(11) -0.0087(8) -0.0118(9) 0.0102(8) C8 0.0292(11) 0.0166(9) 0.0257(10) 0.0016(8) -0.0113(9) -0.0001(8) C14 0.0209(10) 0.0149(9) 0.0181(9) -0.0034(7) -0.0047(7) -0.0009(7) C16 0.0229(10) 0.0158(9) 0.0177(9) -0.0009(7) -0.0041(8) -0.0003(7) C50 0.0281(11) 0.0218(10) 0.0220(10) -0.0076(8) -0.0135(8) 0.0043(8) N4 0.0241(9) 0.0224(9) 0.0282(9) -0.0086(7) -0.0116(7) 0.0041(7) C19 0.0201(9) 0.0142(9) 0.0166(9) -0.0027(7) -0.0059(7) -0.0013(7) C22 0.0170(9) 0.0150(9) 0.0178(9) -0.0021(7) -0.0067(7) -0.0030(7) C24 0.0208(10) 0.0208(10) 0.0232(10) -0.0060(8) -0.0101(8) -0.0009(8) C20 0.0264(10) 0.0177(9) 0.0165(9) -0.0064(7) -0.0080(8) -0.0018(8) C17 0.0174(9) 0.0112(8) 0.0143(8) -0.0006(7) -0.0043(7) -0.0038(7) C18 0.0171(9) 0.0125(8) 0.0134(8) 0.0000(7) -0.0048(7) -0.0039(7) C47 0.0204(10) 0.0175(9) 0.0177(9) -0.0020(7) -0.0048(8) 0.0022(7) N3 0.0193(8) 0.0213(8) 0.0214(8) 0.0005(7) -0.0099(7) -0.0007(6) C37 0.0153(9) 0.0255(10) 0.0285(11) -0.0047(8) -0.0087(8) 0.0046(8) C33 0.0189(9) 0.0112(8) 0.0168(9) -0.0023(7) -0.0062(7) 0.0004(7) C36 0.0168(10) 0.0269(11) 0.0257(10) -0.0088(8) -0.0031(8) 0.0072(8) C38 0.0190(9) 0.0162(9) 0.0215(9) -0.0014(7) -0.0103(8) 0.0000(7) C34 0.0167(9) 0.0125(8) 0.0181(9) -0.0028(7) -0.0061(7) 0.0004(7) C40 0.0217(10) 0.0210(10) 0.0232(10) -0.0016(8) -0.0112(8) 0.0003(8) C23 0.0228(10) 0.0207(10) 0.0169(9) -0.0062(7) -0.0052(8) -0.0005(8) C26 0.0290(11) 0.0140(9) 0.0167(9) -0.0017(7) -0.0115(8) 0.0063(7) C27 0.0319(11) 0.0172(9) 0.0203(10) -0.0019(7) -0.0152(8) 0.0058(8) C25 0.0284(11) 0.0155(9) 0.0176(9) -0.0018(7) -0.0095(8) 0.0061(8) C29 0.0378(13) 0.0296(11) 0.0176(10) -0.0090(8) -0.0109(9) 0.0150(9) C28 0.0414(13) 0.0265(11) 0.0221(10) -0.0088(8) -0.0195(10) 0.0110(9) C30 0.0315(11) 0.0228(10) 0.0177(9) -0.0045(8) -0.0078(8) 0.0101(8) C32 0.0342(12) 0.0343(12) 0.0229(11) -0.0068(9) -0.0069(9) 0.0086(10) C31 0.0384(12) 0.0216(10) 0.0238(11) -0.0012(8) -0.0210(10) 0.0032(9) C11 0.0242(10) 0.0278(10) 0.0173(9) -0.0014(8) -0.0082(8) -0.0075(8) C15 0.0246(11) 0.0362(12) 0.0257(11) -0.0041(9) -0.0118(9) -0.0109(9) C53 0.0302(12) 0.0321(12) 0.0308(12) -0.0013(9) -0.0120(10) -0.0063(9) N5 0.0240(9) 0.0253(9) 0.0307(10) -0.0108(7) -0.0084(8) 0.0050(7) C48 0.0275(11) 0.0329(12) 0.0271(11) 0.0000(9) -0.0154(9) -0.0029(9) C56 0.0298(12) 0.0236(10) 0.0293(11) 0.0005(9) -0.0099(9) -0.0080(9) C21 0.0232(10) 0.0184(9) 0.0191(9) -0.0032(7) -0.0116(8) -0.0043(7) N6 0.0300(10) 0.0336(10) 0.0407(11) 0.0021(9) -0.0132(9) -0.0122(8) C44 0.0227(10) 0.0165(9) 0.0207(10) -0.0043(7) -0.0074(8) 0.0033(7) N2 0.0237(9) 0.0225(9) 0.0269(9) -0.0076(7) -0.0032(7) -0.0012(7) C45 0.0382(13) 0.0280(12) 0.0385(13) -0.0145(10) -0.0122(10) -0.0048(10) C39 0.0282(11) 0.0285(11) 0.0257(11) -0.0129(9) -0.0090(9) 0.0090(9) C35 0.0222(10) 0.0192(9) 0.0202(9) -0.0066(7) -0.0070(8) 0.0049(8) C43 0.0393(13) 0.0441(14) 0.0246(11) -0.0190(10) -0.0151(10) 0.0149(11) C12 0.0296(12) 0.0286(11) 0.0274(11) -0.0005(9) -0.0117(9) -0.0140(9) C13 0.0303(11) 0.0208(10) 0.0219(10) 0.0020(8) -0.0069(9) -0.0089(8) C42 0.0274(12) 0.0622(17) 0.0430(14) -0.0296(13) -0.0175(11) 0.0197(11) C55 0.0344(14) 0.0523(16) 0.0445(15) -0.0156(12) -0.0017(11) -0.0037(12) C58 0.0262(13) 0.0463(16) 0.0693(19) -0.0001(14) -0.0092(13) -0.0098(11) C49 0.0255(11) 0.0272(11) 0.0323(12) 0.0099(9) -0.0150(9) -0.0058(9) C51 0.0378(14) 0.0402(14) 0.0534(16) -0.0158(12) -0.0238(12) 0.0191(11) C46 0.0283(12) 0.0345(13) 0.0458(14) -0.0083(11) 0.0023(11) -0.0046(10) C57 0.0509(16) 0.0554(17) 0.0377(14) 0.0091(12) -0.0243(12) -0.0264(13) C52 0.0383(14) 0.0541(16) 0.0527(16) -0.0372(13) -0.0196(12) 0.0090(12) C54 0.0584(17) 0.0358(13) 0.0511(16) -0.0037(12) -0.0369(14) 0.0077(12) N7 0.0287(10) 0.0257(9) 0.0283(9) -0.0075(7) -0.0040(8) -0.0022(7) O27 0.0364(10) 0.0489(11) 0.0670(13) -0.0290(10) -0.0179(9) 0.0142(8) N8 0.0350(11) 0.0466(12) 0.0476(13) -0.0174(10) -0.0193(10) 0.0044(9) C59 0.0288(12) 0.0376(13) 0.0365(13) -0.0154(10) -0.0075(10) -0.0014(10) C64 0.0325(13) 0.0445(14) 0.0406(14) -0.0072(11) -0.0137(11) -0.0055(11) C60 0.0571(17) 0.0359(13) 0.0301(13) -0.0034(10) -0.0115(12) -0.0009(12) C61 0.0337(13) 0.0373(13) 0.0467(14) -0.0202(11) -0.0127(11) 0.0049(10) O28 0.103(2) 0.130(2) 0.101(2) -0.0478(18) -0.0821(19) 0.0339(18) C62 0.0548(18) 0.070(2) 0.0579(18) -0.0235(15) -0.0337(15) 0.0159(15) C63 0.070(2) 0.061(2) 0.090(3) -0.0367(19) -0.039(2) 0.0134(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O9 1.9707(12) . y Zn1 O5 2.0021(12) . y Zn1 O21 2.1049(13) . y Zn1 O10 2.1294(13) . y Zn1 O17 2.1893(12) . y Zn1 O8 2.1924(13) . y Zn2 O10 2.0333(12) . y Zn2 O23 2.0561(13) . y Zn2 O2 2.0752(12) . y Zn2 O11 2.1089(13) . y Zn2 O3 2.1240(13) . y Zn2 O22 2.1260(14) . y Zn3 O5 1.9855(12) . y Zn3 O1 1.9887(12) . y Zn3 O17 2.0931(12) . y Zn3 O18 2.0937(13) . y Zn3 O2 2.1832(13) . y Zn3 O6 2.1921(13) . y Zn4 O14 2.0341(13) . y Zn4 O25 2.0669(15) . y Zn4 O6 2.0721(12) . y Zn4 O15 2.1010(13) . y Zn4 O24 2.1334(13) . y Zn4 O7 2.1342(14) . y Zn5 O13 1.9686(13) . y Zn5 O1 1.9876(13) . y Zn5 O14 2.1274(13) . y Zn5 O26 2.1332(14) . y Zn5 O4 2.1970(14) . y Zn5 O18 2.2030(12) . y O1 C1 1.306(2) . ? O2 C2 1.312(2) . ? O3 C7 1.226(2) . ? O4 C8 1.226(2) . ? O5 C9 1.302(2) . ? O6 C10 1.318(2) . ? O7 C15 1.223(2) . ? O8 C16 1.225(2) . ? O9 C17 1.299(2) . ? O10 C18 1.314(2) . ? O11 C23 1.231(2) . ? O12 C24 1.223(2) . ? O13 C25 1.299(2) . ? O14 C26 1.314(2) . ? O15 C31 1.238(3) . ? O16 C32 1.223(3) . ? O17 C33 1.327(2) . ? O18 C34 1.324(2) . ? O19 C39 1.222(3) . ? O20 C40 1.217(2) . ? O21 C41 1.242(2) . ? O22 C44 1.238(2) . ? O23 C47 1.240(2) . ? O24 C50 1.241(2) . ? O25 C53 1.218(3) . ? O26 C56 1.252(3) . ? C9 C14 1.397(3) . ? C9 C10 1.449(2) . ? C10 C11 1.406(3) . ? C41 N1 1.319(2) . ? C41 H41 0.9500 . ? N1 C42 1.441(3) . ? N1 C43 1.450(3) . ? C5 C4 1.354(3) . ? C5 C6 1.417(3) . ? C5 H5 0.9500 . ? C2 C3 1.405(3) . ? C2 C1 1.449(3) . ? C6 C1 1.397(3) . ? C6 C8 1.446(3) . ? C7 C3 1.445(3) . ? C7 H7 0.9500 . ? C3 C4 1.422(3) . ? C4 H4 0.9500 . ? C8 H8 0.9500 . ? C14 C13 1.420(3) . ? C14 C16 1.448(3) . ? C16 H16 0.9500 . ? C50 N4 1.310(3) . ? C50 H50 0.9500 . ? N4 C52 1.445(3) . ? N4 C51 1.453(3) . ? C19 C18 1.407(3) . ? C19 C20 1.426(3) . ? C19 C23 1.438(3) . ? C22 C17 1.402(2) . ? C22 C21 1.414(3) . ? C22 C24 1.452(3) . ? C24 H24 0.9500 . ? C20 C21 1.357(3) . ? C20 H20 0.9500 . ? C17 C18 1.460(3) . ? C47 N3 1.314(2) . ? C47 H47 0.9500 . ? N3 C48 1.456(2) . ? N3 C49 1.458(2) . ? C37 C36 1.353(3) . ? C37 C38 1.417(3) . ? C37 H37 0.9500 . ? C33 C38 1.398(3) . ? C33 C34 1.448(2) . ? C36 C35 1.422(3) . ? C36 H36 0.9500 . ? C38 C40 1.461(3) . ? C34 C35 1.398(3) . ? C40 H40 0.9500 . ? C23 H23 0.9500 . ? C26 C27 1.404(3) . ? C26 C25 1.456(3) . ? C27 C28 1.433(3) . ? C27 C31 1.435(3) . ? C25 C30 1.401(3) . ? C29 C28 1.354(3) . ? C29 C30 1.421(3) . ? C29 H29 0.9500 . ? C28 H28 0.9500 . ? C30 C32 1.452(3) . ? C32 H32 0.9500 . ? C31 H31 0.9500 . ? C11 C12 1.418(3) . ? C11 C15 1.446(3) . ? C15 H15 0.9500 . ? C53 N5 1.339(3) . ? C53 H53 0.9500 . ? N5 C54 1.437(3) . ? N5 C55 1.454(3) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C56 N6 1.319(3) . ? C56 H56 0.9500 . ? C21 H21 0.9500 . ? N6 C57 1.441(3) . ? N6 C58 1.463(3) . ? C44 N2 1.327(3) . ? C44 H44 0.9500 . ? N2 C46 1.453(3) . ? N2 C45 1.457(3) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C39 C35 1.460(3) . ? C39 H39 0.9500 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C12 C13 1.352(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? N7 C59 1.323(3) . ? N7 C61 1.448(3) . ? N7 C60 1.449(3) . ? O27 C59 1.228(3) . ? N8 C62 1.319(3) . ? N8 C64 1.451(3) . ? N8 C63 1.457(4) . ? C59 H59 0.9500 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? O28 C62 1.216(3) . ? C62 H62 0.9500 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 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 O9 Zn1 O5 175.40(5) . . y O9 Zn1 O21 89.77(5) . . y O5 Zn1 O21 94.33(5) . . y O9 Zn1 O10 80.23(5) . . y O5 Zn1 O10 95.66(5) . . y O21 Zn1 O10 170.00(5) . . y O9 Zn1 O17 103.83(5) . . y O5 Zn1 O17 78.11(5) . . y O21 Zn1 O17 92.47(5) . . y O10 Zn1 O17 90.19(5) . . y O9 Zn1 O8 96.04(5) . . y O5 Zn1 O8 82.10(5) . . y O21 Zn1 O8 87.16(5) . . y O10 Zn1 O8 93.59(5) . . y O17 Zn1 O8 160.13(5) . . y O10 Zn2 O23 91.19(5) . . y O10 Zn2 O2 105.47(5) . . y O23 Zn2 O2 96.25(5) . . y O10 Zn2 O11 88.00(5) . . y O23 Zn2 O11 91.20(5) . . y O2 Zn2 O11 164.40(5) . . y O10 Zn2 O3 169.07(5) . . y O23 Zn2 O3 88.57(5) . . y O2 Zn2 O3 85.41(5) . . y O11 Zn2 O3 81.07(5) . . y O10 Zn2 O22 90.40(5) . . y O23 Zn2 O22 174.58(5) . . y O2 Zn2 O22 88.32(5) . . y O11 Zn2 O22 83.67(5) . . y O3 Zn2 O22 88.89(5) . . y O5 Zn3 O1 163.81(5) . . y O5 Zn3 O17 80.81(5) . . y O1 Zn3 O17 111.32(5) . . y O5 Zn3 O18 112.78(5) . . y O1 Zn3 O18 80.73(5) . . y O17 Zn3 O18 80.15(5) . . y O5 Zn3 O2 91.10(5) . . y O1 Zn3 O2 77.26(5) . . y O17 Zn3 O2 96.34(5) . . y O18 Zn3 O2 154.70(5) . . y O5 Zn3 O6 77.35(5) . . y O1 Zn3 O6 92.91(5) . . y O17 Zn3 O6 154.18(5) . . y O18 Zn3 O6 95.74(5) . . y O2 Zn3 O6 97.68(5) . . y O14 Zn4 O25 93.05(6) . . y O14 Zn4 O6 105.72(5) . . y O25 Zn4 O6 95.50(5) . . y O14 Zn4 O15 87.55(5) . . y O25 Zn4 O15 90.27(6) . . y O6 Zn4 O15 165.17(5) . . y O14 Zn4 O24 89.04(5) . . y O25 Zn4 O24 173.85(5) . . y O6 Zn4 O24 89.49(5) . . y O15 Zn4 O24 84.03(5) . . y O14 Zn4 O7 167.72(5) . . y O25 Zn4 O7 90.13(6) . . y O6 Zn4 O7 85.75(5) . . y O15 Zn4 O7 80.57(5) . . y O24 Zn4 O7 86.66(6) . . y O13 Zn5 O1 175.51(5) . . y O13 Zn5 O14 80.27(5) . . y O1 Zn5 O14 95.82(5) . . y O13 Zn5 O26 88.05(6) . . y O1 Zn5 O26 95.82(5) . . y O14 Zn5 O26 168.30(5) . . y O13 Zn5 O4 95.23(5) . . y O1 Zn5 O4 82.47(5) . . y O14 Zn5 O4 89.48(5) . . y O26 Zn5 O4 90.99(5) . . y O13 Zn5 O18 104.11(5) . . y O1 Zn5 O18 78.09(5) . . y O14 Zn5 O18 91.65(5) . . y O26 Zn5 O18 91.79(5) . . y O4 Zn5 O18 160.54(5) . . y C1 O1 Zn5 135.75(11) . . ? C1 O1 Zn3 118.62(11) . . ? Zn5 O1 Zn3 105.59(6) . . ? C2 O2 Zn2 122.89(11) . . ? C2 O2 Zn3 111.29(11) . . ? Zn2 O2 Zn3 123.05(6) . . ? C7 O3 Zn2 123.45(13) . . ? C8 O4 Zn5 128.37(12) . . ? C9 O5 Zn3 118.77(11) . . ? C9 O5 Zn1 134.76(11) . . ? Zn3 O5 Zn1 105.24(6) . . ? C10 O6 Zn4 123.32(11) . . ? C10 O6 Zn3 110.93(11) . . ? Zn4 O6 Zn3 122.72(6) . . ? C15 O7 Zn4 122.34(13) . . ? C16 O8 Zn1 128.26(12) . . ? C17 O9 Zn1 115.03(11) . . ? C18 O10 Zn2 124.46(11) . . ? C18 O10 Zn1 110.35(11) . . ? Zn2 O10 Zn1 124.59(6) . . ? C23 O11 Zn2 122.43(12) . . ? C25 O13 Zn5 115.23(12) . . ? C26 O14 Zn4 123.18(12) . . ? C26 O14 Zn5 110.32(12) . . ? Zn4 O14 Zn5 125.04(6) . . ? C31 O15 Zn4 121.42(13) . . ? C33 O17 Zn3 111.84(10) . . ? C33 O17 Zn1 115.60(10) . . ? Zn3 O17 Zn1 95.42(5) . . ? C34 O18 Zn3 111.70(11) . . ? C34 O18 Zn5 117.94(11) . . ? Zn3 O18 Zn5 94.94(5) . . ? C41 O21 Zn1 120.16(12) . . ? C44 O22 Zn2 120.03(12) . . ? C47 O23 Zn2 121.90(12) . . ? C50 O24 Zn4 121.44(12) . . ? C53 O25 Zn4 121.09(15) . . ? C56 O26 Zn5 115.61(13) . . ? O5 C9 C14 123.75(16) . . ? O5 C9 C10 116.28(15) . . ? C14 C9 C10 119.95(17) . . ? O6 C10 C11 125.66(16) . . ? O6 C10 C9 116.60(16) . . ? C11 C10 C9 117.72(16) . . ? O21 C41 N1 124.25(17) . . ? O21 C41 H41 117.9 . . ? N1 C41 H41 117.9 . . ? C41 N1 C42 121.95(17) . . ? C41 N1 C43 121.15(17) . . ? C42 N1 C43 116.85(17) . . ? C4 C5 C6 120.29(18) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? O2 C2 C3 125.83(17) . . ? O2 C2 C1 116.69(16) . . ? C3 C2 C1 117.46(16) . . ? C1 C6 C5 119.91(18) . . ? C1 C6 C8 121.77(17) . . ? C5 C6 C8 118.23(17) . . ? O3 C7 C3 127.04(18) . . ? O3 C7 H7 116.5 . . ? C3 C7 H7 116.5 . . ? C2 C3 C4 120.61(17) . . ? C2 C3 C7 122.72(17) . . ? C4 C3 C7 116.54(17) . . ? O1 C1 C6 123.56(17) . . ? O1 C1 C2 115.92(15) . . ? C6 C1 C2 120.50(17) . . ? C5 C4 C3 121.19(18) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? O4 C8 C6 127.31(18) . . ? O4 C8 H8 116.3 . . ? C6 C8 H8 116.3 . . ? C9 C14 C13 120.25(17) . . ? C9 C14 C16 121.62(17) . . ? C13 C14 C16 118.11(17) . . ? O8 C16 C14 127.19(17) . . ? O8 C16 H16 116.4 . . ? C14 C16 H16 116.4 . . ? O24 C50 N4 124.65(18) . . ? O24 C50 H50 117.7 . . ? N4 C50 H50 117.7 . . ? C50 N4 C52 121.50(18) . . ? C50 N4 C51 121.73(18) . . ? C52 N4 C51 116.77(19) . . ? C18 C19 C20 120.26(17) . . ? C18 C19 C23 123.02(17) . . ? C20 C19 C23 116.41(17) . . ? C17 C22 C21 121.13(17) . . ? C17 C22 C24 119.03(17) . . ? C21 C22 C24 119.78(17) . . ? O12 C24 C22 124.23(18) . . ? O12 C24 H24 117.9 . . ? C22 C24 H24 117.9 . . ? C21 C20 C19 121.19(17) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? O9 C17 C22 123.12(16) . . ? O9 C17 C18 117.99(15) . . ? C22 C17 C18 118.86(16) . . ? O10 C18 C19 125.58(16) . . ? O10 C18 C17 115.95(15) . . ? C19 C18 C17 118.39(16) . . ? O23 C47 N3 124.49(17) . . ? O23 C47 H47 117.8 . . ? N3 C47 H47 117.8 . . ? C47 N3 C48 121.67(16) . . ? C47 N3 C49 121.18(16) . . ? C48 N3 C49 117.14(16) . . ? C36 C37 C38 120.04(18) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? O17 C33 C38 123.38(16) . . ? O17 C33 C34 117.83(16) . . ? C38 C33 C34 118.78(17) . . ? C37 C36 C35 120.73(18) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C33 C38 C37 121.02(17) . . ? C33 C38 C40 119.18(17) . . ? C37 C38 C40 119.73(17) . . ? O18 C34 C35 123.40(16) . . ? O18 C34 C33 118.11(16) . . ? C35 C34 C33 118.46(16) . . ? O20 C40 C38 124.32(19) . . ? O20 C40 H40 117.8 . . ? C38 C40 H40 117.8 . . ? O11 C23 C19 128.34(18) . . ? O11 C23 H23 115.8 . . ? C19 C23 H23 115.8 . . ? O14 C26 C27 125.56(18) . . ? O14 C26 C25 116.12(16) . . ? C27 C26 C25 118.31(17) . . ? C26 C27 C28 120.13(19) . . ? C26 C27 C31 123.07(18) . . ? C28 C27 C31 116.55(18) . . ? O13 C25 C30 122.55(19) . . ? O13 C25 C26 117.89(17) . . ? C30 C25 C26 119.55(18) . . ? C28 C29 C30 120.30(19) . . ? C28 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C29 C28 C27 121.21(19) . . ? C29 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C25 C30 C29 120.43(19) . . ? C25 C30 C32 118.52(19) . . ? C29 C30 C32 121.04(19) . . ? O16 C32 C30 125.9(2) . . ? O16 C32 H32 117.1 . . ? C30 C32 H32 117.1 . . ? O15 C31 C27 127.65(18) . . ? O15 C31 H31 116.2 . . ? C27 C31 H31 116.2 . . ? C10 C11 C12 120.61(17) . . ? C10 C11 C15 122.47(18) . . ? C12 C11 C15 116.72(18) . . ? O7 C15 C11 128.07(19) . . ? O7 C15 H15 116.0 . . ? C11 C15 H15 116.0 . . ? O25 C53 N5 124.6(2) . . ? O25 C53 H53 117.7 . . ? N5 C53 H53 117.7 . . ? C53 N5 C54 122.8(2) . . ? C53 N5 C55 119.1(2) . . ? C54 N5 C55 118.1(2) . . ? N3 C48 H48A 109.5 . . ? N3 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N3 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O26 C56 N6 125.6(2) . . ? O26 C56 H56 117.2 . . ? N6 C56 H56 117.2 . . ? C20 C21 C22 120.09(17) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C56 N6 C57 121.8(2) . . ? C56 N6 C58 120.1(2) . . ? C57 N6 C58 118.0(2) . . ? O22 C44 N2 123.67(18) . . ? O22 C44 H44 118.2 . . ? N2 C44 H44 118.2 . . ? C44 N2 C46 120.60(18) . . ? C44 N2 C45 121.11(18) . . ? C46 N2 C45 118.19(18) . . ? N2 C45 H45A 109.5 . . ? N2 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? N2 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O19 C39 C35 124.0(2) . . ? O19 C39 H39 118.0 . . ? C35 C39 H39 118.0 . . ? C34 C35 C36 120.70(17) . . ? C34 C35 C39 119.58(17) . . ? C36 C35 C39 119.68(18) . . ? N1 C43 H43A 109.5 . . ? N1 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N1 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C13 C12 C11 121.20(19) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C14 120.20(18) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? N1 C42 H42A 109.5 . . ? N1 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N1 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N5 C55 H55A 109.5 . . ? N5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? N5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? N6 C58 H58A 109.5 . . ? N6 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? N6 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? N3 C49 H49A 109.5 . . ? N3 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? N3 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N4 C51 H51A 109.5 . . ? N4 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N4 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? N2 C46 H46A 109.5 . . ? N2 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? N2 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? N6 C57 H57A 109.5 . . ? N6 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? N6 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N4 C52 H52A 109.5 . . ? N4 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? N4 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N5 C54 H54A 109.5 . . ? N5 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? N5 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C59 N7 C61 121.9(2) . . ? C59 N7 C60 119.9(2) . . ? C61 N7 C60 118.21(19) . . ? C62 N8 C64 121.7(2) . . ? C62 N8 C63 121.4(2) . . ? C64 N8 C63 116.9(2) . . ? O27 C59 N7 125.2(2) . . ? O27 C59 H59 117.4 . . ? N7 C59 H59 117.4 . . ? N8 C64 H64A 109.5 . . ? N8 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? N8 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? N7 C60 H60A 109.5 . . ? N7 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? N7 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N7 C61 H61A 109.5 . . ? N7 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? N7 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O28 C62 N8 125.1(3) . . ? O28 C62 H62 117.5 . . ? N8 C62 H62 117.5 . . ? N8 C63 H63A 109.5 . . ? N8 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? N8 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O13 Zn5 O1 C1 -69.0(7) . . . . ? O14 Zn5 O1 C1 -98.42(17) . . . . ? O26 Zn5 O1 C1 80.52(17) . . . . ? O4 Zn5 O1 C1 -9.72(16) . . . . ? O18 Zn5 O1 C1 171.12(17) . . . . ? O13 Zn5 O1 Zn3 113.5(7) . . . . ? O14 Zn5 O1 Zn3 84.11(6) . . . . ? O26 Zn5 O1 Zn3 -96.96(6) . . . . ? O4 Zn5 O1 Zn3 172.81(7) . . . . ? O18 Zn5 O1 Zn3 -6.36(5) . . . . ? O5 Zn3 O1 C1 41.0(3) . . . . ? O17 Zn3 O1 C1 -95.83(13) . . . . ? O18 Zn3 O1 C1 -171.36(13) . . . . ? O2 Zn3 O1 C1 -3.93(12) . . . . ? O6 Zn3 O1 C1 93.30(13) . . . . ? O5 Zn3 O1 Zn5 -141.03(16) . . . . ? O17 Zn3 O1 Zn5 82.16(7) . . . . ? O18 Zn3 O1 Zn5 6.63(6) . . . . ? O2 Zn3 O1 Zn5 174.07(7) . . . . ? O6 Zn3 O1 Zn5 -88.71(6) . . . . ? O10 Zn2 O2 C2 -144.31(13) . . . . ? O23 Zn2 O2 C2 122.71(13) . . . . ? O11 Zn2 O2 C2 4.7(3) . . . . ? O3 Zn2 O2 C2 34.66(13) . . . . ? O22 Zn2 O2 C2 -54.36(13) . . . . ? O10 Zn2 O2 Zn3 15.16(8) . . . . ? O23 Zn2 O2 Zn3 -77.82(7) . . . . ? O11 Zn2 O2 Zn3 164.13(15) . . . . ? O3 Zn2 O2 Zn3 -165.88(7) . . . . ? O22 Zn2 O2 Zn3 105.10(7) . . . . ? O5 Zn3 O2 C2 -164.45(11) . . . . ? O1 Zn3 O2 C2 4.20(11) . . . . ? O17 Zn3 O2 C2 114.68(11) . . . . ? O18 Zn3 O2 C2 34.35(17) . . . . ? O6 Zn3 O2 C2 -87.06(11) . . . . ? O5 Zn3 O2 Zn2 33.98(7) . . . . ? O1 Zn3 O2 Zn2 -157.37(8) . . . . ? O17 Zn3 O2 Zn2 -46.89(7) . . . . ? O18 Zn3 O2 Zn2 -127.22(10) . . . . ? O6 Zn3 O2 Zn2 111.37(7) . . . . ? O10 Zn2 O3 C7 140.7(3) . . . . ? O23 Zn2 O3 C7 -130.40(16) . . . . ? O2 Zn2 O3 C7 -34.02(16) . . . . ? O11 Zn2 O3 C7 138.16(16) . . . . ? O22 Zn2 O3 C7 54.39(16) . . . . ? O13 Zn5 O4 C8 -177.86(17) . . . . ? O1 Zn5 O4 C8 6.01(17) . . . . ? O14 Zn5 O4 C8 101.96(17) . . . . ? O26 Zn5 O4 C8 -89.73(17) . . . . ? O18 Zn5 O4 C8 8.5(3) . . . . ? O1 Zn3 O5 C9 56.4(2) . . . . ? O17 Zn3 O5 C9 -163.84(13) . . . . ? O18 Zn3 O5 C9 -88.67(13) . . . . ? O2 Zn3 O5 C9 99.92(13) . . . . ? O6 Zn3 O5 C9 2.30(12) . . . . ? O1 Zn3 O5 Zn1 -134.46(17) . . . . ? O17 Zn3 O5 Zn1 5.30(5) . . . . ? O18 Zn3 O5 Zn1 80.47(7) . . . . ? O2 Zn3 O5 Zn1 -90.94(6) . . . . ? O6 Zn3 O5 Zn1 171.44(7) . . . . ? O9 Zn1 O5 C9 -83.1(7) . . . . ? O21 Zn1 O5 C9 69.82(17) . . . . ? O10 Zn1 O5 C9 -109.56(16) . . . . ? O17 Zn1 O5 C9 161.44(17) . . . . ? O8 Zn1 O5 C9 -16.70(16) . . . . ? O9 Zn1 O5 Zn3 110.3(6) . . . . ? O21 Zn1 O5 Zn3 -96.74(6) . . . . ? O10 Zn1 O5 Zn3 83.89(6) . . . . ? O17 Zn1 O5 Zn3 -5.11(5) . . . . ? O8 Zn1 O5 Zn3 176.74(6) . . . . ? O14 Zn4 O6 C10 -142.06(13) . . . . ? O25 Zn4 O6 C10 123.20(14) . . . . ? O15 Zn4 O6 C10 10.7(3) . . . . ? O24 Zn4 O6 C10 -53.21(14) . . . . ? O7 Zn4 O6 C10 33.48(14) . . . . ? O14 Zn4 O6 Zn3 16.47(8) . . . . ? O25 Zn4 O6 Zn3 -78.27(8) . . . . ? O15 Zn4 O6 Zn3 169.25(17) . . . . ? O24 Zn4 O6 Zn3 105.32(7) . . . . ? O7 Zn4 O6 Zn3 -167.99(8) . . . . ? O5 Zn3 O6 C10 -1.24(11) . . . . ? O1 Zn3 O6 C10 -168.17(12) . . . . ? O17 Zn3 O6 C10 31.66(18) . . . . ? O18 Zn3 O6 C10 110.87(12) . . . . ? O2 Zn3 O6 C10 -90.64(12) . . . . ? O5 Zn3 O6 Zn4 -162.12(8) . . . . ? O1 Zn3 O6 Zn4 30.95(8) . . . . ? O17 Zn3 O6 Zn4 -129.23(10) . . . . ? O18 Zn3 O6 Zn4 -50.02(7) . . . . ? O2 Zn3 O6 Zn4 108.47(7) . . . . ? O14 Zn4 O7 C15 125.3(3) . . . . ? O25 Zn4 O7 C15 -129.61(16) . . . . ? O6 Zn4 O7 C15 -34.10(16) . . . . ? O15 Zn4 O7 C15 140.14(17) . . . . ? O24 Zn4 O7 C15 55.64(16) . . . . ? O9 Zn1 O8 C16 -170.41(16) . . . . ? O5 Zn1 O8 C16 13.83(16) . . . . ? O21 Zn1 O8 C16 -80.94(16) . . . . ? O10 Zn1 O8 C16 109.05(16) . . . . ? O17 Zn1 O8 C16 8.5(3) . . . . ? O5 Zn1 O9 C17 -21.0(7) . . . . ? O21 Zn1 O9 C17 -173.98(12) . . . . ? O10 Zn1 O9 C17 5.75(12) . . . . ? O17 Zn1 O9 C17 93.52(12) . . . . ? O8 Zn1 O9 C17 -86.87(12) . . . . ? O23 Zn2 O10 C18 -118.37(13) . . . . ? O2 Zn2 O10 C18 144.81(13) . . . . ? O11 Zn2 O10 C18 -27.22(13) . . . . ? O3 Zn2 O10 C18 -29.8(3) . . . . ? O22 Zn2 O10 C18 56.44(13) . . . . ? O23 Zn2 O10 Zn1 71.29(8) . . . . ? O2 Zn2 O10 Zn1 -25.52(8) . . . . ? O11 Zn2 O10 Zn1 162.45(8) . . . . ? O3 Zn2 O10 Zn1 159.9(2) . . . . ? O22 Zn2 O10 Zn1 -113.89(7) . . . . ? O9 Zn1 O10 C18 -5.54(11) . . . . ? O5 Zn1 O10 C18 172.38(11) . . . . ? O21 Zn1 O10 C18 -4.0(3) . . . . ? O17 Zn1 O10 C18 -109.55(11) . . . . ? O8 Zn1 O10 C18 89.97(11) . . . . ? O9 Zn1 O10 Zn2 165.96(8) . . . . ? O5 Zn1 O10 Zn2 -16.11(8) . . . . ? O21 Zn1 O10 Zn2 167.5(3) . . . . ? O17 Zn1 O10 Zn2 61.96(7) . . . . ? O8 Zn1 O10 Zn2 -98.52(7) . . . . ? O10 Zn2 O11 C23 28.06(15) . . . . ? O23 Zn2 O11 C23 119.21(15) . . . . ? O2 Zn2 O11 C23 -122.1(2) . . . . ? O3 Zn2 O11 C23 -152.43(15) . . . . ? O22 Zn2 O11 C23 -62.56(15) . . . . ? O1 Zn5 O13 C25 -27.8(7) . . . . ? O14 Zn5 O13 C25 1.95(12) . . . . ? O26 Zn5 O13 C25 -177.44(13) . . . . ? O4 Zn5 O13 C25 -86.63(13) . . . . ? O18 Zn5 O13 C25 91.20(13) . . . . ? O25 Zn4 O14 C26 -122.07(13) . . . . ? O6 Zn4 O14 C26 141.34(13) . . . . ? O15 Zn4 O14 C26 -31.93(13) . . . . ? O24 Zn4 O14 C26 52.14(13) . . . . ? O7 Zn4 O14 C26 -17.3(3) . . . . ? O25 Zn4 O14 Zn5 73.09(8) . . . . ? O6 Zn4 O14 Zn5 -23.50(9) . . . . ? O15 Zn4 O14 Zn5 163.22(8) . . . . ? O24 Zn4 O14 Zn5 -112.71(8) . . . . ? O7 Zn4 O14 Zn5 177.9(2) . . . . ? O13 Zn5 O14 C26 -3.58(11) . . . . ? O1 Zn5 O14 C26 174.19(11) . . . . ? O26 Zn5 O14 C26 -0.6(3) . . . . ? O4 Zn5 O14 C26 91.82(11) . . . . ? O18 Zn5 O14 C26 -107.61(11) . . . . ? O13 Zn5 O14 Zn4 162.93(8) . . . . ? O1 Zn5 O14 Zn4 -19.30(8) . . . . ? O26 Zn5 O14 Zn4 165.9(2) . . . . ? O4 Zn5 O14 Zn4 -101.68(8) . . . . ? O18 Zn5 O14 Zn4 58.90(8) . . . . ? O14 Zn4 O15 C31 33.62(15) . . . . ? O25 Zn4 O15 C31 126.66(15) . . . . ? O6 Zn4 O15 C31 -120.2(2) . . . . ? O24 Zn4 O15 C31 -55.67(15) . . . . ? O7 Zn4 O15 C31 -143.26(16) . . . . ? O5 Zn3 O17 C33 115.68(11) . . . . ? O1 Zn3 O17 C33 -75.47(12) . . . . ? O18 Zn3 O17 C33 0.45(11) . . . . ? O2 Zn3 O17 C33 -154.23(11) . . . . ? O6 Zn3 O17 C33 83.21(15) . . . . ? O5 Zn3 O17 Zn1 -4.70(5) . . . . ? O1 Zn3 O17 Zn1 164.15(5) . . . . ? O18 Zn3 O17 Zn1 -119.93(5) . . . . ? O2 Zn3 O17 Zn1 85.39(5) . . . . ? O6 Zn3 O17 Zn1 -37.17(13) . . . . ? O9 Zn1 O17 C33 71.60(12) . . . . ? O5 Zn1 O17 C33 -112.67(12) . . . . ? O21 Zn1 O17 C33 -18.77(12) . . . . ? O10 Zn1 O17 C33 151.59(12) . . . . ? O8 Zn1 O17 C33 -107.25(17) . . . . ? O9 Zn1 O17 Zn3 -171.02(5) . . . . ? O5 Zn1 O17 Zn3 4.70(5) . . . . ? O21 Zn1 O17 Zn3 98.60(5) . . . . ? O10 Zn1 O17 Zn3 -91.04(5) . . . . ? O8 Zn1 O17 Zn3 10.12(16) . . . . ? O5 Zn3 O18 C34 -72.36(12) . . . . ? O1 Zn3 O18 C34 116.94(12) . . . . ? O17 Zn3 O18 C34 3.23(11) . . . . ? O2 Zn3 O18 C34 87.18(15) . . . . ? O6 Zn3 O18 C34 -151.03(11) . . . . ? O5 Zn3 O18 Zn5 164.91(4) . . . . ? O1 Zn3 O18 Zn5 -5.78(5) . . . . ? O17 Zn3 O18 Zn5 -119.50(5) . . . . ? O2 Zn3 O18 Zn5 -35.54(12) . . . . ? O6 Zn3 O18 Zn5 86.24(5) . . . . ? O13 Zn5 O18 C34 72.08(13) . . . . ? O1 Zn5 O18 C34 -111.93(12) . . . . ? O14 Zn5 O18 C34 152.46(12) . . . . ? O26 Zn5 O18 C34 -16.36(12) . . . . ? O4 Zn5 O18 C34 -114.43(17) . . . . ? O13 Zn5 O18 Zn3 -170.16(5) . . . . ? O1 Zn5 O18 Zn3 5.83(5) . . . . ? O14 Zn5 O18 Zn3 -89.77(5) . . . . ? O26 Zn5 O18 Zn3 101.41(5) . . . . ? O4 Zn5 O18 Zn3 3.34(17) . . . . ? O9 Zn1 O21 C41 -7.56(14) . . . . ? O5 Zn1 O21 C41 174.53(14) . . . . ? O10 Zn1 O21 C41 -9.0(4) . . . . ? O17 Zn1 O21 C41 96.27(14) . . . . ? O8 Zn1 O21 C41 -103.62(14) . . . . ? O10 Zn2 O22 C44 57.01(14) . . . . ? O23 Zn2 O22 C44 164.0(5) . . . . ? O2 Zn2 O22 C44 -48.46(14) . . . . ? O11 Zn2 O22 C44 144.96(14) . . . . ? O3 Zn2 O22 C44 -133.90(14) . . . . ? O10 Zn2 O23 C47 -136.98(14) . . . . ? O2 Zn2 O23 C47 -31.27(15) . . . . ? O11 Zn2 O23 C47 134.99(14) . . . . ? O3 Zn2 O23 C47 53.96(15) . . . . ? O22 Zn2 O23 C47 116.0(5) . . . . ? O14 Zn4 O24 C50 59.85(15) . . . . ? O25 Zn4 O24 C50 169.7(5) . . . . ? O6 Zn4 O24 C50 -45.88(15) . . . . ? O15 Zn4 O24 C50 147.49(15) . . . . ? O7 Zn4 O24 C50 -131.66(15) . . . . ? O14 Zn4 O25 C53 -146.57(16) . . . . ? O6 Zn4 O25 C53 -40.45(17) . . . . ? O15 Zn4 O25 C53 125.87(16) . . . . ? O24 Zn4 O25 C53 103.8(5) . . . . ? O7 Zn4 O25 C53 45.30(16) . . . . ? O13 Zn5 O26 C56 -24.53(14) . . . . ? O1 Zn5 O26 C56 157.75(14) . . . . ? O14 Zn5 O26 C56 -27.5(3) . . . . ? O4 Zn5 O26 C56 -119.73(14) . . . . ? O18 Zn5 O26 C56 79.53(14) . . . . ? Zn3 O5 C9 C14 178.66(14) . . . . ? Zn1 O5 C9 C14 13.5(3) . . . . ? Zn3 O5 C9 C10 -2.9(2) . . . . ? Zn1 O5 C9 C10 -168.11(12) . . . . ? Zn4 O6 C10 C11 -21.1(3) . . . . ? Zn3 O6 C10 C11 178.19(16) . . . . ? Zn4 O6 C10 C9 160.93(12) . . . . ? Zn3 O6 C10 C9 0.18(19) . . . . ? O5 C9 C10 O6 1.7(2) . . . . ? C14 C9 C10 O6 -179.84(16) . . . . ? O5 C9 C10 C11 -176.47(17) . . . . ? C14 C9 C10 C11 2.0(3) . . . . ? Zn1 O21 C41 N1 -171.80(14) . . . . ? O21 C41 N1 C42 -179.9(2) . . . . ? O21 C41 N1 C43 2.9(3) . . . . ? Zn2 O2 C2 C3 -24.0(2) . . . . ? Zn3 O2 C2 C3 174.44(15) . . . . ? Zn2 O2 C2 C1 157.62(12) . . . . ? Zn3 O2 C2 C1 -3.99(19) . . . . ? C4 C5 C6 C1 -1.8(3) . . . . ? C4 C5 C6 C8 174.89(19) . . . . ? Zn2 O3 C7 C3 21.4(3) . . . . ? O2 C2 C3 C4 -179.52(18) . . . . ? C1 C2 C3 C4 -1.1(3) . . . . ? O2 C2 C3 C7 -3.6(3) . . . . ? C1 C2 C3 C7 174.81(17) . . . . ? O3 C7 C3 C2 4.8(3) . . . . ? O3 C7 C3 C4 -179.1(2) . . . . ? Zn5 O1 C1 C6 7.5(3) . . . . ? Zn3 O1 C1 C6 -175.23(14) . . . . ? Zn5 O1 C1 C2 -174.15(12) . . . . ? Zn3 O1 C1 C2 3.1(2) . . . . ? C5 C6 C1 O1 178.85(18) . . . . ? C8 C6 C1 O1 2.3(3) . . . . ? C5 C6 C1 C2 0.6(3) . . . . ? C8 C6 C1 C2 -175.90(17) . . . . ? O2 C2 C1 O1 1.0(2) . . . . ? C3 C2 C1 O1 -177.58(16) . . . . ? O2 C2 C1 C6 179.34(16) . . . . ? C3 C2 C1 C6 0.8(3) . . . . ? C6 C5 C4 C3 1.4(3) . . . . ? C2 C3 C4 C5 0.0(3) . . . . ? C7 C3 C4 C5 -176.15(19) . . . . ? Zn5 O4 C8 C6 -0.7(3) . . . . ? C1 C6 C8 O4 -5.3(3) . . . . ? C5 C6 C8 O4 178.2(2) . . . . ? O5 C9 C14 C13 178.67(18) . . . . ? C10 C9 C14 C13 0.3(3) . . . . ? O5 C9 C14 C16 0.2(3) . . . . ? C10 C9 C14 C16 -178.10(17) . . . . ? Zn1 O8 C16 C14 -8.7(3) . . . . ? C9 C14 C16 O8 -1.6(3) . . . . ? C13 C14 C16 O8 179.98(19) . . . . ? Zn4 O24 C50 N4 -157.81(16) . . . . ? O24 C50 N4 C52 2.7(3) . . . . ? O24 C50 N4 C51 -177.6(2) . . . . ? C17 C22 C24 O12 -175.41(18) . . . . ? C21 C22 C24 O12 1.7(3) . . . . ? C18 C19 C20 C21 -1.7(3) . . . . ? C23 C19 C20 C21 172.03(18) . . . . ? Zn1 O9 C17 C22 172.94(13) . . . . ? Zn1 O9 C17 C18 -5.18(19) . . . . ? C21 C22 C17 O9 -179.35(17) . . . . ? C24 C22 C17 O9 -2.3(3) . . . . ? C21 C22 C17 C18 -1.3(3) . . . . ? C24 C22 C17 C18 175.77(16) . . . . ? Zn2 O10 C18 C19 16.3(2) . . . . ? Zn1 O10 C18 C19 -172.14(15) . . . . ? Zn2 O10 C18 C17 -167.01(11) . . . . ? Zn1 O10 C18 C17 4.51(18) . . . . ? C20 C19 C18 O10 179.26(16) . . . . ? C23 C19 C18 O10 5.9(3) . . . . ? C20 C19 C18 C17 2.7(3) . . . . ? C23 C19 C18 C17 -170.68(16) . . . . ? O9 C17 C18 O10 0.1(2) . . . . ? C22 C17 C18 O10 -178.11(15) . . . . ? O9 C17 C18 C19 176.99(16) . . . . ? C22 C17 C18 C19 -1.2(2) . . . . ? Zn2 O23 C47 N3 -169.50(14) . . . . ? O23 C47 N3 C48 178.41(19) . . . . ? O23 C47 N3 C49 -0.5(3) . . . . ? Zn3 O17 C33 C38 175.66(14) . . . . ? Zn1 O17 C33 C38 -76.58(19) . . . . ? Zn3 O17 C33 C34 -3.92(18) . . . . ? Zn1 O17 C33 C34 103.83(15) . . . . ? C38 C37 C36 C35 2.2(3) . . . . ? O17 C33 C38 C37 175.65(17) . . . . ? C34 C33 C38 C37 -4.8(3) . . . . ? O17 C33 C38 C40 -7.4(3) . . . . ? C34 C33 C38 C40 172.23(16) . . . . ? C36 C37 C38 C33 0.8(3) . . . . ? C36 C37 C38 C40 -176.22(18) . . . . ? Zn3 O18 C34 C35 175.51(14) . . . . ? Zn5 O18 C34 C35 -76.07(19) . . . . ? Zn3 O18 C34 C33 -6.35(19) . . . . ? Zn5 O18 C34 C33 102.07(15) . . . . ? O17 C33 C34 O18 7.2(2) . . . . ? C38 C33 C34 O18 -172.40(16) . . . . ? O17 C33 C34 C35 -174.56(16) . . . . ? C38 C33 C34 C35 5.8(3) . . . . ? C33 C38 C40 O20 -177.92(19) . . . . ? C37 C38 C40 O20 -0.9(3) . . . . ? Zn2 O11 C23 C19 -18.2(3) . . . . ? C18 C19 C23 O11 -4.3(3) . . . . ? C20 C19 C23 O11 -177.87(19) . . . . ? Zn4 O14 C26 C27 19.1(2) . . . . ? Zn5 O14 C26 C27 -174.05(15) . . . . ? Zn4 O14 C26 C25 -162.29(12) . . . . ? Zn5 O14 C26 C25 4.51(18) . . . . ? O14 C26 C27 C28 -179.74(17) . . . . ? C25 C26 C27 C28 1.7(3) . . . . ? O14 C26 C27 C31 6.2(3) . . . . ? C25 C26 C27 C31 -172.30(17) . . . . ? Zn5 O13 C25 C30 178.45(14) . . . . ? Zn5 O13 C25 C26 -0.1(2) . . . . ? O14 C26 C25 O13 -3.2(2) . . . . ? C27 C26 C25 O13 175.45(16) . . . . ? O14 C26 C25 C30 178.16(16) . . . . ? C27 C26 C25 C30 -3.2(3) . . . . ? C30 C29 C28 C27 -0.5(3) . . . . ? C26 C27 C28 C29 0.1(3) . . . . ? C31 C27 C28 C29 174.48(18) . . . . ? O13 C25 C30 C29 -175.71(18) . . . . ? C26 C25 C30 C29 2.8(3) . . . . ? O13 C25 C30 C32 3.3(3) . . . . ? C26 C25 C30 C32 -178.19(17) . . . . ? C28 C29 C30 C25 -1.0(3) . . . . ? C28 C29 C30 C32 -179.96(19) . . . . ? C25 C30 C32 O16 -178.1(2) . . . . ? C29 C30 C32 O16 0.9(3) . . . . ? Zn4 O15 C31 C27 -22.6(3) . . . . ? C26 C27 C31 O15 -3.7(3) . . . . ? C28 C27 C31 O15 -177.88(19) . . . . ? O6 C10 C11 C12 179.04(19) . . . . ? C9 C10 C11 C12 -3.0(3) . . . . ? O6 C10 C11 C15 -6.3(3) . . . . ? C9 C10 C11 C15 171.71(18) . . . . ? Zn4 O7 C15 C11 22.0(3) . . . . ? C10 C11 C15 O7 5.3(4) . . . . ? C12 C11 C15 O7 -179.8(2) . . . . ? Zn4 O25 C53 N5 -171.74(16) . . . . ? O25 C53 N5 C54 0.0(3) . . . . ? O25 C53 N5 C55 179.2(2) . . . . ? Zn5 O26 C56 N6 -169.07(17) . . . . ? C19 C20 C21 C22 -0.8(3) . . . . ? C17 C22 C21 C20 2.3(3) . . . . ? C24 C22 C21 C20 -174.74(17) . . . . ? O26 C56 N6 C57 1.1(3) . . . . ? O26 C56 N6 C58 178.4(2) . . . . ? Zn2 O22 C44 N2 -172.97(14) . . . . ? O22 C44 N2 C46 178.1(2) . . . . ? O22 C44 N2 C45 1.8(3) . . . . ? O18 C34 C35 C36 175.08(17) . . . . ? C33 C34 C35 C36 -3.1(3) . . . . ? O18 C34 C35 C39 -2.6(3) . . . . ? C33 C34 C35 C39 179.22(17) . . . . ? C37 C36 C35 C34 -1.0(3) . . . . ? C37 C36 C35 C39 176.75(19) . . . . ? O19 C39 C35 C34 168.9(2) . . . . ? O19 C39 C35 C36 -8.9(3) . . . . ? C10 C11 C12 C13 1.6(3) . . . . ? C15 C11 C12 C13 -173.3(2) . . . . ? C11 C12 C13 C14 0.8(3) . . . . ? C9 C14 C13 C12 -1.8(3) . . . . ? C16 C14 C13 C12 176.7(2) . . . . ? C61 N7 C59 O27 -177.5(2) . . . . ? C60 N7 C59 O27 2.4(4) . . . . ? C64 N8 C62 O28 -178.9(3) . . . . ? C63 N8 C62 O28 0.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.67 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.841 _refine_diff_density_min -0.473 _refine_diff_density_rms 0.061 data_fkd122 _database_code_depnum_ccdc_archive 'CCDC 813054' #TrackingRef '- fkd122.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44.70 H56.30 N12.90 O18.90 Pr Zn3' _chemical_formula_weight 1413.75 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' Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6867(14) _cell_length_b 14.9480(18) _cell_length_c 15.631(2) _cell_angle_alpha 67.354(6) _cell_angle_beta 89.080(6) _cell_angle_gamma 76.787(5) _cell_volume 2654.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 92(2) _cell_measurement_reflns_used 9753 _cell_measurement_theta_min 2.451 _cell_measurement_theta_max 26.491 _exptl_crystal_description Rod _exptl_crystal_colour Orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1430 _exptl_absorpt_coefficient_mu 2.328 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5419 _exptl_absorpt_correction_T_max 0.9127 _exptl_absorpt_process_details 'SCALE (Bruker AXS Inc.)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 92(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa Apex II area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55654 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0365 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 26.57 _reflns_number_total 10889 _reflns_number_gt 9753 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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. Entire complex in asym unit. [Zn3Pr(NO3)2(DMF)3](NO3).0.45DMF. All H calc and ride. All non-H ANIS except where noted below. Two of the three aliphatic propylene linkages are disordered, and in both cases SADI was used to restrain all of the 1,2-distances between the C atoms in these two propylene linkages to be approximately equal. In one linkage, the central carbon is disordered over two sites labelled C21 and C81 with 0.75 and 0.25 occupancy, respectively. Carbon atoms C20 and C22 are not disordered but both have two sets of attached hydrogens due to the two locations of C21/C81. In the other disordered propylene linkage, two of the three carbon atoms are disordered; split into C32 and C33 (0.6 occupancy) vs C82 and C83 (0.4 occupancy; both isotropic). Carbon atom C31 is not disordered but it has two sets of attached hydrogen atoms due to the two locations of C32/C82. The imine N to propylene C distances in this linkage were restrained to be approximately equal by use of the SAME command. The partial occupancy non-coordinated solvent DMF molecule is disordered two over intertwinned positions that do not share a common atom: O70 > C72 occupancy 0.5 and O75 > C77 occupancy 0.4; giving an average occupancy of 0.45 per complex. All atoms isotropic. The SAME command was used on both parts to restrain them to be similar to a full occupancy DMF (O40 > C42). OMIT 1 0 0 and OMIT 0 0 1, as behind the beamstop. ; _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^)+(0.0217P)^2^+5.5617P] 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 10889 _refine_ls_number_parameters 749 _refine_ls_number_restraints 55 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0321 _refine_ls_wR_factor_ref 0.0729 _refine_ls_wR_factor_gt 0.0687 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.003 _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 Pr1 Pr 0.764611(13) 0.671324(12) 0.706158(11) 0.01571(5) Uani 1 1 d . . . Zn1 Zn 0.76100(3) 0.90518(3) 0.73615(3) 0.01813(8) Uani 1 1 d . . . Zn2 Zn 0.73221(3) 0.68099(3) 0.46305(2) 0.01955(9) Uani 1 1 d . . . Zn3 Zn 0.79723(3) 0.42836(3) 0.91056(2) 0.01791(8) Uani 1 1 d . . . O1 O 0.70293(17) 0.77139(16) 0.53326(15) 0.0194(5) Uani 1 1 d . . . O2 O 0.69463(17) 0.85446(16) 0.65208(14) 0.0179(4) Uani 1 1 d . . . O3 O 0.81670(17) 0.75716(16) 0.80405(15) 0.0189(5) Uani 1 1 d . . . O4 O 0.82020(17) 0.56703(15) 0.87701(14) 0.0172(4) Uani 1 1 d . . . O5 O 0.79087(17) 0.48260(15) 0.76858(15) 0.0185(5) Uani 1 1 d . B . O6 O 0.79379(17) 0.58725(16) 0.59359(15) 0.0191(5) Uani 1 1 d . . . N1 N 0.6969(3) 0.8034(2) 0.3403(2) 0.0465(10) Uani 1 1 d D . . N2 N 0.6393(2) 1.0338(2) 0.68375(19) 0.0193(6) Uani 1 1 d . . . N3 N 0.8054(2) 0.9326(2) 0.8477(2) 0.0254(6) Uani 1 1 d . . . N4 N 0.8458(2) 0.3894(2) 1.04748(19) 0.0235(6) Uani 1 1 d . B . N5 N 0.8433(2) 0.2841(2) 0.9173(2) 0.0231(6) Uani 1 1 d . B . N6 N 0.8309(2) 0.5859(2) 0.41144(19) 0.0257(6) Uani 1 1 d D . . C1 C 0.6631(3) 0.8942(3) 0.3308(2) 0.0321(9) Uani 1 1 d . . . H1 H 0.6471 0.9428 0.2688 0.038 Uiso 1 1 calc R . . C2 C 0.6467(3) 0.9309(2) 0.4035(2) 0.0220(7) Uani 1 1 d . . . C3 C 0.6716(2) 0.8699(2) 0.4984(2) 0.0176(6) Uani 1 1 d . . . C4 C 0.6643(2) 0.9156(2) 0.5643(2) 0.0175(6) Uani 1 1 d . . . C5 C 0.6220(2) 1.0188(2) 0.5347(2) 0.0184(6) Uani 1 1 d . . . C6 C 0.5907(2) 1.0780(2) 0.4393(2) 0.0223(7) Uani 1 1 d . . . H6 H 0.5597 1.1476 0.4197 0.027 Uiso 1 1 calc R D . C7 C 0.6052(3) 1.0353(2) 0.3755(2) 0.0220(7) Uani 1 1 d . . . H7 H 0.5872 1.0761 0.3113 0.026 Uiso 1 1 calc R . . C8 C 0.6048(2) 1.0702(2) 0.5977(2) 0.0209(7) Uani 1 1 d . . . H8 H 0.5638 1.1376 0.5726 0.025 Uiso 1 1 calc R D . C9 C 0.6208(3) 1.1008(2) 0.7338(2) 0.0245(7) Uani 1 1 d . . . H9A H 0.5861 1.0709 0.7918 0.029 Uiso 1 1 calc R D . H9B H 0.5716 1.1656 0.6947 0.029 Uiso 1 1 calc R . . C10 C 0.7293(3) 1.1174(2) 0.7571(2) 0.0248(7) Uani 1 1 d . . . H10A H 0.7735 1.1248 0.7031 0.030 Uiso 1 1 calc R . . H10B H 0.7152 1.1812 0.7659 0.030 Uiso 1 1 calc R . . C11 C 0.7957(3) 1.0356(3) 0.8428(3) 0.0345(9) Uani 1 1 d . . . H11A H 0.8695 1.0468 0.8443 0.041 Uiso 1 1 calc R D . H11B H 0.7620 1.0410 0.8988 0.041 Uiso 1 1 calc R . . C12 C 0.8478(3) 0.8636(3) 0.9260(3) 0.0288(8) Uani 1 1 d . . . H12 H 0.8700 0.8848 0.9714 0.035 Uiso 1 1 calc R D . C13 C 0.8655(3) 0.7570(2) 0.9526(2) 0.0254(7) Uani 1 1 d . . . C14 C 0.8440(2) 0.7099(2) 0.8949(2) 0.0184(6) Uani 1 1 d . . . C15 C 0.8475(2) 0.6051(2) 0.9344(2) 0.0153(6) Uani 1 1 d . . . C16 C 0.8795(2) 0.5504(2) 1.0298(2) 0.0178(6) Uani 1 1 d . . . C17 C 0.9094(3) 0.5985(2) 1.0845(2) 0.0227(7) Uani 1 1 d . . . H17 H 0.9351 0.5606 1.1479 0.027 Uiso 1 1 calc R . . C18 C 0.9017(3) 0.6982(3) 1.0472(2) 0.0284(8) Uani 1 1 d . . . H18 H 0.9210 0.7293 1.0853 0.034 Uiso 1 1 calc R D . C19 C 0.8787(3) 0.4463(2) 1.0800(2) 0.0214(7) Uani 1 1 d . B . C20 C 0.8482(4) 0.2880(3) 1.1173(3) 0.0399(10) Uani 1 1 d D . . H20A H 0.8120 0.2939 1.1721 0.048 Uiso 0.75 1 calc PR A 1 H20B H 0.9248 0.2511 1.1381 0.048 Uiso 0.75 1 calc PR A 1 H20C H 0.8926 0.2779 1.1732 0.048 Uiso 0.25 1 calc PR A 2 H20D H 0.7732 0.2872 1.1354 0.048 Uiso 0.25 1 calc PR A 2 C21 C 0.7938(4) 0.2290(3) 1.0812(3) 0.0274(10) Uani 0.75 1 d PD B 1 H21A H 0.7879 0.1676 1.1343 0.033 Uiso 0.75 1 calc PR B 1 H21B H 0.7190 0.2687 1.0565 0.033 Uiso 0.75 1 calc PR B 1 C81 C 0.8878(16) 0.2040(11) 1.0941(10) 0.056(5) Uani 0.25 1 d PD B 2 H81C H 0.8753 0.1449 1.1466 0.067 Uiso 0.25 1 calc PR B 2 H81D H 0.9675 0.1949 1.0924 0.067 Uiso 0.25 1 calc PR B 2 C22 C 0.8471(3) 0.1992(3) 1.0075(3) 0.0329(9) Uani 1 1 d D . . H22A H 0.9240 0.1645 1.0294 0.040 Uiso 0.75 1 calc PR B 1 H22B H 0.8114 0.1511 0.9978 0.040 Uiso 0.75 1 calc PR B 1 H22C H 0.8927 0.1387 1.0020 0.040 Uiso 0.25 1 calc PR B 2 H22D H 0.7726 0.1891 1.0162 0.040 Uiso 0.25 1 calc PR B 2 C23 C 0.8715(3) 0.2609(2) 0.8485(2) 0.0235(7) Uani 1 1 d . . . H23 H 0.8938 0.1915 0.8615 0.028 Uiso 1 1 calc R B . C24 C 0.8738(2) 0.3278(2) 0.7525(2) 0.0204(7) Uani 1 1 d . B . C25 C 0.8331(2) 0.4320(2) 0.7183(2) 0.0174(6) Uani 1 1 d . . . C26 C 0.8346(2) 0.4899(2) 0.6213(2) 0.0171(6) Uani 1 1 d . B . C27 C 0.8775(3) 0.4428(3) 0.5614(2) 0.0229(7) Uani 1 1 d . . . C28 C 0.9207(3) 0.3385(3) 0.5992(3) 0.0274(8) Uani 1 1 d . B . H28 H 0.9523 0.3067 0.5595 0.033 Uiso 1 1 calc R . . C29 C 0.9180(3) 0.2825(3) 0.6909(3) 0.0264(8) Uani 1 1 d . . . H29 H 0.9460 0.2122 0.7141 0.032 Uiso 1 1 calc R B . C30 C 0.8782(3) 0.4950(3) 0.4621(2) 0.0274(8) Uani 1 1 d . B . H30 H 0.9187 0.4573 0.4303 0.033 Uiso 1 1 calc R . . C31 C 0.8407(3) 0.6151(3) 0.3099(2) 0.0362(9) Uani 1 1 d D D . H31C H 0.7934 0.5843 0.2859 0.043 Uiso 0.60 1 calc PR C 1 H31D H 0.9166 0.5885 0.2996 0.043 Uiso 0.60 1 calc PR C 1 H31A H 0.9027 0.6467 0.2918 0.043 Uiso 0.40 1 calc PR C 2 H31B H 0.8555 0.5547 0.2954 0.043 Uiso 0.40 1 calc PR C 2 C32 C 0.8081(5) 0.7337(5) 0.2522(4) 0.0333(14) Uani 0.60 1 d PD D 1 H32A H 0.8563 0.7637 0.2763 0.040 Uiso 0.60 1 calc PR D 1 H32B H 0.8227 0.7473 0.1865 0.040 Uiso 0.60 1 calc PR D 1 C33 C 0.6904(5) 0.7868(4) 0.2544(4) 0.0203(11) Uani 0.60 1 d PD D 1 H33A H 0.6674 0.8506 0.1996 0.024 Uiso 0.60 1 calc PR D 1 H33B H 0.6401 0.7440 0.2576 0.024 Uiso 0.60 1 calc PR D 1 C82 C 0.7422(6) 0.6843(5) 0.2566(5) 0.0174(16) Uiso 0.40 1 d PD D 2 H82A H 0.6768 0.6664 0.2873 0.021 Uiso 0.40 1 calc PR D 2 H82B H 0.7380 0.6859 0.1928 0.021 Uiso 0.40 1 calc PR D 2 C83 C 0.7539(10) 0.7836(7) 0.2554(7) 0.035(2) Uiso 0.40 1 d PD D 2 H83A H 0.7200 0.8380 0.1960 0.042 Uiso 0.40 1 calc PR D 2 H83B H 0.8319 0.7828 0.2600 0.042 Uiso 0.40 1 calc PR D 2 N10 N 0.5303(2) 0.6891(2) 0.7563(2) 0.0257(6) Uani 1 1 d . . . O10 O 0.59975(19) 0.6992(2) 0.80563(17) 0.0304(6) Uani 1 1 d . . . O11 O 0.56469(18) 0.66244(19) 0.69032(16) 0.0276(5) Uani 1 1 d . . . O12 O 0.4322(2) 0.7048(2) 0.7699(2) 0.0438(7) Uani 1 1 d . . . N20 N 0.9997(2) 0.6711(2) 0.66227(19) 0.0219(6) Uani 1 1 d . . . O20 O 0.97485(18) 0.59489(17) 0.72106(15) 0.0236(5) Uani 1 1 d . . . O21 O 0.92205(18) 0.74517(17) 0.61872(16) 0.0255(5) Uani 1 1 d . . . O22 O 1.09493(19) 0.6737(2) 0.64886(19) 0.0360(6) Uani 1 1 d . . . N30 N 1.1513(3) 0.0386(2) 0.8698(3) 0.0465(9) Uani 1 1 d . . . O30 O 1.2408(3) 0.0152(3) 0.9148(3) 0.0918(16) Uani 1 1 d . . . O31 O 1.0714(3) 0.0779(2) 0.8978(2) 0.0544(8) Uani 1 1 d . . . O32 O 1.1456(5) 0.0221(3) 0.7998(3) 0.110(2) Uani 1 1 d . . . O40 O 0.58919(17) 0.63849(17) 0.45325(16) 0.0239(5) Uani 1 1 d D . . N40 N 0.4114(2) 0.6484(2) 0.4781(2) 0.0275(7) Uani 1 1 d D . . C40 C 0.5095(3) 0.6558(2) 0.4971(2) 0.0241(7) Uani 1 1 d D D . H40 H 0.5197 0.6754 0.5468 0.029 Uiso 1 1 calc R . . C41 C 0.3217(3) 0.6697(4) 0.5323(3) 0.0490(12) Uani 1 1 d D D . H41A H 0.3478 0.6876 0.5808 0.059 Uiso 1 1 calc R . . H41B H 0.2926 0.6105 0.5611 0.059 Uiso 1 1 calc R . . H41C H 0.2644 0.7255 0.4913 0.059 Uiso 1 1 calc R . . C42 C 0.3890(3) 0.6205(3) 0.4021(3) 0.0328(9) Uani 1 1 d D D . H42A H 0.4444 0.6339 0.3575 0.039 Uiso 1 1 calc R . . H42B H 0.3173 0.6596 0.3708 0.039 Uiso 1 1 calc R . . H42C H 0.3903 0.5492 0.4266 0.039 Uiso 1 1 calc R . . O50 O 0.87180(18) 0.97096(18) 0.65418(18) 0.0290(6) Uani 1 1 d . . . C50 C 0.9669(3) 0.9271(3) 0.6518(2) 0.0244(7) Uani 1 1 d . . . H50 H 0.9843 0.8562 0.6751 0.029 Uiso 1 1 calc R . . N50 N 1.0448(2) 0.9723(2) 0.6192(2) 0.0282(7) Uani 1 1 d . . . C51 C 1.1544(3) 0.9159(4) 0.6209(4) 0.0528(12) Uani 1 1 d . . . H51A H 1.2020 0.9240 0.6648 0.063 Uiso 1 1 calc R . . H51B H 1.1803 0.9405 0.5586 0.063 Uiso 1 1 calc R . . H51C H 1.1552 0.8451 0.6405 0.063 Uiso 1 1 calc R . . C52 C 1.0274(3) 1.0802(3) 0.5887(3) 0.0413(10) Uani 1 1 d . . . H52A H 0.9493 1.1109 0.5812 0.050 Uiso 1 1 calc R . . H52B H 1.0589 1.1070 0.5291 0.050 Uiso 1 1 calc R . . H52C H 1.0624 1.0953 0.6353 0.050 Uiso 1 1 calc R . . O60 O 0.63401(18) 0.43641(19) 0.92069(17) 0.0281(5) Uani 1 1 d . . . C60 C 0.5703(3) 0.4526(3) 0.8541(3) 0.0302(8) Uani 1 1 d . . . H60 H 0.5990 0.4610 0.7958 0.036 Uiso 1 1 calc R . . N60 N 0.4658(3) 0.4588(3) 0.8593(3) 0.0435(9) Uani 1 1 d . . . C61 C 0.3959(4) 0.4835(5) 0.7764(4) 0.0778(18) Uani 1 1 d . . . H61A H 0.4389 0.4965 0.7222 0.093 Uiso 1 1 calc R . . H61B H 0.3381 0.5431 0.7672 0.093 Uiso 1 1 calc R . . H61C H 0.3637 0.4274 0.7840 0.093 Uiso 1 1 calc R . . C62 C 0.4161(4) 0.4452(5) 0.9453(4) 0.083(2) Uani 1 1 d . . . H62A H 0.3376 0.4551 0.9347 0.100 Uiso 1 1 calc R . . H62B H 0.4300 0.4938 0.9689 0.100 Uiso 1 1 calc R . . H62C H 0.4468 0.3774 0.9911 0.100 Uiso 1 1 calc R . . O70 O 0.5320(9) 0.2378(8) 0.8466(6) 0.037(3) Uiso 0.50 1 d PD E 1 C70 C 0.5606(10) 0.1990(10) 0.9305(6) 0.035(4) Uiso 0.50 1 d PD E 1 H70 H 0.6360 0.1823 0.9487 0.042 Uiso 0.50 1 calc PR E 1 N70 N 0.4922(6) 0.1791(7) 0.9971(5) 0.036(2) Uiso 0.50 1 d PD E 1 C71 C 0.5314(10) 0.1340(9) 1.0940(6) 0.043(3) Uiso 0.50 1 d PD E 1 H71A H 0.5987 0.1527 1.1016 0.051 Uiso 0.50 1 calc PR E 1 H71B H 0.5456 0.0611 1.1157 0.051 Uiso 0.50 1 calc PR E 1 H71C H 0.4766 0.1574 1.1304 0.051 Uiso 0.50 1 calc PR E 1 C72 C 0.3766(7) 0.2084(8) 0.9726(7) 0.058(3) Uiso 0.50 1 d PD E 1 H72A H 0.3613 0.2587 0.9088 0.070 Uiso 0.50 1 calc PR E 1 H72B H 0.3394 0.2367 1.0153 0.070 Uiso 0.50 1 calc PR E 1 H72C H 0.3507 0.1499 0.9773 0.070 Uiso 0.50 1 calc PR E 1 O75 O 0.5503(11) 0.2339(11) 0.8519(8) 0.047(5) Uiso 0.40 1 d PD F 2 C75 C 0.5474(13) 0.2117(12) 0.9331(8) 0.039(6) Uiso 0.40 1 d PD F 2 H75 H 0.5850 0.2474 0.9558 0.047 Uiso 0.40 1 calc PR F 2 N75 N 0.5035(7) 0.1483(7) 0.9991(5) 0.025(2) Uiso 0.40 1 d PD F 2 C76 C 0.5067(13) 0.1343(12) 1.0961(8) 0.046(5) Uiso 0.40 1 d PD F 2 H76A H 0.5784 0.0942 1.1267 0.056 Uiso 0.40 1 calc PR F 2 H76B H 0.4509 0.0999 1.1265 0.056 Uiso 0.40 1 calc PR F 2 H76C H 0.4930 0.1996 1.1006 0.056 Uiso 0.40 1 calc PR F 2 C77 C 0.4520(14) 0.0833(12) 0.9780(12) 0.093(5) Uiso 0.40 1 d PD F 2 H77A H 0.4491 0.1003 0.9108 0.112 Uiso 0.40 1 calc PR F 2 H77B H 0.3780 0.0907 0.9980 0.112 Uiso 0.40 1 calc PR F 2 H77C H 0.4933 0.0140 1.0107 0.112 Uiso 0.40 1 calc PR F 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 Pr1 0.02050(9) 0.01328(9) 0.01369(9) -0.00550(7) -0.00043(6) -0.00422(7) Zn1 0.02166(18) 0.01358(19) 0.01843(19) -0.00561(15) -0.00189(14) -0.00384(14) Zn2 0.0283(2) 0.0192(2) 0.01412(19) -0.00689(15) 0.00108(14) -0.01083(15) Zn3 0.02295(18) 0.01379(19) 0.01652(19) -0.00507(15) 0.00139(14) -0.00507(14) O1 0.0278(12) 0.0139(11) 0.0166(11) -0.0057(9) -0.0023(9) -0.0053(9) O2 0.0214(11) 0.0149(11) 0.0151(11) -0.0049(9) -0.0037(8) -0.0012(9) O3 0.0265(11) 0.0136(11) 0.0151(11) -0.0041(9) -0.0045(9) -0.0043(9) O4 0.0247(11) 0.0136(11) 0.0142(11) -0.0064(9) 0.0002(9) -0.0045(9) O5 0.0259(11) 0.0134(11) 0.0169(11) -0.0072(9) 0.0015(9) -0.0036(9) O6 0.0241(11) 0.0189(12) 0.0152(11) -0.0081(9) -0.0004(9) -0.0043(9) N1 0.104(3) 0.0259(19) 0.0129(16) -0.0076(14) 0.0008(17) -0.0224(19) N2 0.0195(13) 0.0185(14) 0.0223(15) -0.0102(12) 0.0018(11) -0.0048(11) N3 0.0344(16) 0.0152(14) 0.0266(16) -0.0079(13) -0.0058(12) -0.0062(12) N4 0.0314(15) 0.0165(14) 0.0187(15) -0.0028(12) -0.0001(11) -0.0056(12) N5 0.0280(15) 0.0159(14) 0.0243(15) -0.0064(12) -0.0001(12) -0.0055(11) N6 0.0186(13) 0.0443(19) 0.0189(15) -0.0163(14) 0.0021(11) -0.0098(13) C1 0.055(2) 0.026(2) 0.0154(18) -0.0038(15) -0.0025(16) -0.0172(18) C2 0.0217(16) 0.0223(18) 0.0207(17) -0.0056(14) 0.0001(13) -0.0076(13) C3 0.0151(14) 0.0181(16) 0.0198(16) -0.0059(13) -0.0002(12) -0.0066(12) C4 0.0153(14) 0.0181(16) 0.0170(16) -0.0034(13) -0.0016(11) -0.0056(12) C5 0.0144(14) 0.0168(16) 0.0216(17) -0.0065(14) -0.0014(12) -0.0006(12) C6 0.0197(15) 0.0175(17) 0.0246(18) -0.0032(14) -0.0013(13) -0.0031(13) C7 0.0213(16) 0.0218(18) 0.0163(16) -0.0004(14) -0.0030(12) -0.0048(13) C8 0.0166(15) 0.0165(16) 0.0271(18) -0.0067(14) -0.0002(13) -0.0026(12) C9 0.0291(17) 0.0168(17) 0.0302(19) -0.0116(15) 0.0039(14) -0.0063(14) C10 0.0303(18) 0.0163(17) 0.032(2) -0.0125(15) -0.0005(14) -0.0071(14) C11 0.049(2) 0.0193(19) 0.037(2) -0.0132(17) -0.0130(18) -0.0076(16) C12 0.039(2) 0.0232(19) 0.027(2) -0.0147(16) -0.0101(15) -0.0055(15) C13 0.0340(18) 0.0175(17) 0.0235(18) -0.0089(15) -0.0107(14) -0.0017(14) C14 0.0202(15) 0.0167(16) 0.0154(16) -0.0039(13) -0.0013(12) -0.0029(12) C15 0.0147(14) 0.0154(16) 0.0174(16) -0.0097(13) 0.0007(11) -0.0004(11) C16 0.0175(15) 0.0188(17) 0.0160(16) -0.0074(13) 0.0000(12) -0.0011(12) C17 0.0273(17) 0.0219(18) 0.0158(16) -0.0079(14) -0.0060(13) 0.0017(14) C18 0.038(2) 0.0238(19) 0.0250(19) -0.0142(16) -0.0110(15) -0.0010(15) C19 0.0244(16) 0.0201(17) 0.0170(17) -0.0053(14) 0.0018(13) -0.0039(13) C20 0.073(3) 0.020(2) 0.022(2) 0.0005(16) -0.0030(19) -0.0178(19) C21 0.035(3) 0.018(2) 0.025(3) -0.002(2) 0.001(2) -0.011(2) C81 0.071(14) 0.045(12) 0.043(11) -0.002(9) 0.007(10) -0.025(10) C22 0.047(2) 0.0164(18) 0.030(2) -0.0036(16) -0.0001(17) -0.0056(16) C23 0.0245(16) 0.0136(16) 0.034(2) -0.0101(15) -0.0016(14) -0.0058(13) C24 0.0159(15) 0.0191(17) 0.0286(18) -0.0130(15) 0.0008(13) -0.0025(12) C25 0.0134(14) 0.0213(17) 0.0231(17) -0.0136(14) -0.0003(12) -0.0060(12) C26 0.0151(14) 0.0188(16) 0.0218(17) -0.0123(14) 0.0006(12) -0.0044(12) C27 0.0186(15) 0.0277(19) 0.0284(19) -0.0173(16) 0.0008(13) -0.0055(13) C28 0.0252(17) 0.033(2) 0.036(2) -0.0267(18) 0.0060(15) -0.0066(15) C29 0.0253(17) 0.0218(18) 0.038(2) -0.0194(16) 0.0024(15) -0.0040(14) C30 0.0181(16) 0.042(2) 0.029(2) -0.0231(18) 0.0047(14) -0.0052(15) C31 0.0314(19) 0.061(3) 0.0181(18) -0.0215(19) 0.0040(15) -0.0054(18) C32 0.033(3) 0.046(4) 0.020(3) -0.013(3) 0.007(2) -0.007(3) C33 0.024(3) 0.025(3) 0.014(3) -0.011(2) -0.002(2) -0.004(2) N10 0.0231(14) 0.0216(15) 0.0280(16) -0.0056(13) 0.0048(12) -0.0043(12) O10 0.0272(13) 0.0427(16) 0.0280(14) -0.0196(12) 0.0055(10) -0.0114(11) O11 0.0259(12) 0.0358(15) 0.0246(13) -0.0157(12) 0.0032(10) -0.0077(11) O12 0.0262(14) 0.0493(18) 0.0541(19) -0.0205(15) 0.0066(12) -0.0055(12) N20 0.0222(14) 0.0278(16) 0.0200(15) -0.0136(13) 0.0039(11) -0.0066(12) O20 0.0255(12) 0.0206(12) 0.0197(12) -0.0025(10) 0.0006(9) -0.0057(10) O21 0.0264(12) 0.0199(12) 0.0252(13) -0.0032(10) 0.0018(10) -0.0062(10) O22 0.0239(13) 0.0421(16) 0.0457(17) -0.0195(14) 0.0103(11) -0.0116(11) N30 0.063(3) 0.0204(18) 0.039(2) 0.0018(16) 0.0101(19) -0.0024(17) O30 0.042(2) 0.077(3) 0.090(3) 0.032(2) -0.0011(19) -0.0016(19) O31 0.0456(18) 0.054(2) 0.062(2) -0.0302(18) -0.0031(15) 0.0062(15) O32 0.251(6) 0.045(2) 0.038(2) -0.0225(19) 0.035(3) -0.038(3) O40 0.0221(11) 0.0238(13) 0.0280(13) -0.0131(11) -0.0026(10) -0.0042(9) N40 0.0253(15) 0.0255(16) 0.0293(17) -0.0076(13) -0.0025(12) -0.0066(12) C40 0.0266(17) 0.0202(18) 0.0228(18) -0.0067(15) -0.0056(14) -0.0029(14) C41 0.030(2) 0.075(3) 0.047(3) -0.028(3) 0.0073(18) -0.014(2) C42 0.0330(19) 0.025(2) 0.041(2) -0.0132(17) -0.0091(16) -0.0088(16) O50 0.0238(12) 0.0228(13) 0.0369(15) -0.0067(11) 0.0045(10) -0.0080(10) C50 0.0271(17) 0.0210(18) 0.0276(19) -0.0109(15) 0.0032(14) -0.0082(14) N50 0.0262(15) 0.0298(17) 0.0312(17) -0.0119(14) 0.0077(12) -0.0123(13) C51 0.029(2) 0.054(3) 0.072(3) -0.020(3) 0.018(2) -0.013(2) C52 0.049(2) 0.032(2) 0.044(2) -0.0084(19) 0.0115(19) -0.0244(19) O60 0.0246(12) 0.0353(15) 0.0308(14) -0.0184(12) 0.0060(10) -0.0101(11) C60 0.0299(19) 0.0252(19) 0.036(2) -0.0110(17) 0.0022(16) -0.0099(15) N60 0.0294(17) 0.052(2) 0.064(2) -0.038(2) -0.0006(16) -0.0112(16) C61 0.045(3) 0.093(5) 0.097(5) -0.037(4) -0.026(3) -0.018(3) C62 0.034(2) 0.163(6) 0.117(5) -0.117(5) 0.029(3) -0.037(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 Pr1 O2 2.475(2) . y Pr1 O6 2.506(2) . y Pr1 O3 2.521(2) . y Pr1 O4 2.532(2) . y Pr1 O5 2.546(2) . y Pr1 O1 2.564(2) . y Pr1 O11 2.591(2) . y Pr1 O21 2.614(2) . y Pr1 O20 2.626(2) . y Pr1 O10 2.639(2) . y Zn1 O3 2.006(2) . y Zn1 O2 2.026(2) . y Zn1 O50 2.046(2) . y Zn1 N3 2.053(3) . y Zn1 N2 2.055(3) . y Zn2 O1 2.017(2) . y Zn2 O6 2.022(2) . y Zn2 N1 2.045(3) . y Zn2 N6 2.068(3) . y Zn2 O40 2.081(2) . y Zn3 O4 2.023(2) . y Zn3 O5 2.044(2) . y Zn3 N4 2.054(3) . y Zn3 O60 2.054(2) . y Zn3 N5 2.062(3) . y O1 C3 1.321(4) . ? O2 C4 1.326(4) . ? O3 C14 1.330(4) . ? O4 C15 1.319(4) . ? O5 C25 1.318(4) . ? O6 C26 1.324(4) . ? N1 C1 1.277(5) . ? N1 C33 1.462(6) . ? N1 C83 1.596(10) . ? N2 C8 1.282(4) . ? N2 C9 1.470(4) . ? N3 C12 1.283(4) . ? N3 C11 1.489(4) . ? N4 C19 1.287(4) . ? N4 C20 1.482(4) . ? N5 C23 1.274(4) . ? N5 C22 1.483(4) . ? N6 C30 1.283(5) . ? N6 C31 1.487(4) . ? C1 C2 1.435(5) . ? C1 H1 0.9500 . ? C2 C3 1.404(4) . ? C2 C7 1.417(5) . ? C3 C4 1.430(4) . ? C4 C5 1.400(4) . ? C5 C6 1.417(4) . ? C5 C8 1.452(5) . ? C6 C7 1.368(5) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.527(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.518(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.447(5) . ? C12 H12 0.9500 . ? C13 C14 1.402(5) . ? C13 C18 1.417(5) . ? C14 C15 1.437(4) . ? C15 C16 1.409(4) . ? C16 C17 1.414(4) . ? C16 C19 1.450(4) . ? C17 C18 1.356(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C20 C81 1.420(12) . ? C20 C21 1.498(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 H20C 0.9900 . ? C20 H20D 0.9900 . ? C21 C22 1.488(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C81 C22 1.488(12) . ? C81 H81C 0.9900 . ? C81 H81D 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 H22C 0.9900 . ? C22 H22D 0.9900 . ? C23 C24 1.451(5) . ? C23 H23 0.9500 . ? C24 C25 1.407(4) . ? C24 C29 1.418(5) . ? C25 C26 1.429(4) . ? C26 C27 1.408(4) . ? C27 C28 1.411(5) . ? C27 C30 1.446(5) . ? C28 C29 1.359(5) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C82 1.451(7) . ? C31 C32 1.605(7) . ? C31 H31C 0.9900 . ? C31 H31D 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.529(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C82 C83 1.518(10) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? N10 O12 1.243(4) . ? N10 O10 1.251(4) . ? N10 O11 1.279(4) . ? N20 O22 1.230(3) . ? N20 O20 1.261(3) . ? N20 O21 1.266(3) . ? N30 O31 1.214(5) . ? N30 O32 1.217(5) . ? N30 O30 1.250(5) . ? O40 C40 1.247(4) . ? N40 C40 1.322(4) . ? N40 C42 1.454(4) . ? N40 C41 1.457(5) . ? C40 H40 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? O50 C50 1.242(4) . ? C50 N50 1.311(4) . ? C50 H50 0.9500 . ? N50 C51 1.447(5) . ? N50 C52 1.458(5) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? O60 C60 1.240(4) . ? C60 N60 1.311(5) . ? C60 H60 0.9500 . ? N60 C62 1.438(6) . ? N60 C61 1.456(6) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? O70 C70 1.234(10) . ? C70 N70 1.334(10) . ? C70 H70 0.9500 . ? N70 C72 1.443(10) . ? N70 C71 1.442(9) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? O75 C75 1.185(11) . ? C75 N75 1.320(11) . ? C75 H75 0.9500 . ? N75 C77 1.422(12) . ? N75 C76 1.449(11) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 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 O2 Pr1 O6 121.27(7) . . ? O2 Pr1 O3 61.80(7) . . ? O6 Pr1 O3 155.74(7) . . ? O2 Pr1 O4 119.84(7) . . ? O6 Pr1 O4 118.76(7) . . ? O3 Pr1 O4 62.27(7) . . ? O2 Pr1 O5 166.72(7) . . ? O6 Pr1 O5 61.42(7) . . ? O3 Pr1 O5 121.95(7) . . ? O4 Pr1 O5 60.20(7) . . ? O2 Pr1 O1 61.85(7) . . ? O6 Pr1 O1 59.75(7) . . ? O3 Pr1 O1 120.07(7) . . ? O4 Pr1 O1 177.35(6) . . ? O5 Pr1 O1 117.63(7) . . ? O2 Pr1 O11 86.80(7) . . ? O6 Pr1 O11 84.16(7) . . ? O3 Pr1 O11 119.89(7) . . ? O4 Pr1 O11 102.86(7) . . ? O5 Pr1 O11 80.47(7) . . ? O1 Pr1 O11 74.99(7) . . ? O2 Pr1 O21 75.48(7) . . ? O6 Pr1 O21 80.11(7) . . ? O3 Pr1 O21 77.67(7) . . ? O4 Pr1 O21 111.91(7) . . ? O5 Pr1 O21 117.39(7) . . ? O1 Pr1 O21 70.28(7) . . ? O11 Pr1 O21 145.22(7) . . ? O2 Pr1 O20 119.63(7) . . ? O6 Pr1 O20 74.69(7) . . ? O3 Pr1 O20 83.30(7) . . ? O4 Pr1 O20 72.93(7) . . ? O5 Pr1 O20 73.55(7) . . ? O1 Pr1 O20 108.22(7) . . ? O11 Pr1 O20 152.11(8) . . ? O21 Pr1 O20 48.50(7) . . ? O2 Pr1 O10 74.01(8) . . ? O6 Pr1 O10 131.29(7) . . ? O3 Pr1 O10 72.87(7) . . ? O4 Pr1 O10 70.19(7) . . ? O5 Pr1 O10 94.54(7) . . ? O1 Pr1 O10 108.97(7) . . ? O11 Pr1 O10 48.69(7) . . ? O21 Pr1 O10 144.90(8) . . ? O20 Pr1 O10 142.27(7) . . ? O3 Zn1 O2 79.05(9) . . ? O3 Zn1 O50 112.82(9) . . ? O2 Zn1 O50 101.32(10) . . ? O3 Zn1 N3 92.31(10) . . ? O2 Zn1 N3 164.37(10) . . ? O50 Zn1 N3 94.02(11) . . ? O3 Zn1 N2 153.10(10) . . ? O2 Zn1 N2 88.26(10) . . ? O50 Zn1 N2 92.79(10) . . ? N3 Zn1 N2 94.03(11) . . ? O1 Zn2 O6 77.43(9) . . ? O1 Zn2 N1 89.76(11) . . ? O6 Zn2 N1 161.75(12) . . ? O1 Zn2 N6 154.28(10) . . ? O6 Zn2 N6 89.75(10) . . ? N1 Zn2 N6 96.73(13) . . ? O1 Zn2 O40 107.16(9) . . ? O6 Zn2 O40 101.66(9) . . ? N1 Zn2 O40 94.46(13) . . ? N6 Zn2 O40 97.15(10) . . ? O4 Zn3 O5 77.54(8) . . ? O4 Zn3 N4 90.91(10) . . ? O5 Zn3 N4 162.57(10) . . ? O4 Zn3 O60 108.09(9) . . ? O5 Zn3 O60 96.19(9) . . ? N4 Zn3 O60 99.83(10) . . ? O4 Zn3 N5 152.68(10) . . ? O5 Zn3 N5 90.35(10) . . ? N4 Zn3 N5 94.34(11) . . ? O60 Zn3 N5 97.40(10) . . ? C3 O1 Zn2 127.63(19) . . ? C3 O1 Pr1 121.41(18) . . ? Zn2 O1 Pr1 110.31(9) . . ? C4 O2 Zn1 118.71(19) . . ? C4 O2 Pr1 124.50(19) . . ? Zn1 O2 Pr1 109.79(9) . . ? C14 O3 Zn1 125.49(19) . . ? C14 O3 Pr1 122.49(18) . . ? Zn1 O3 Pr1 108.75(9) . . ? C15 O4 Zn3 127.22(19) . . ? C15 O4 Pr1 122.45(18) . . ? Zn3 O4 Pr1 109.90(9) . . ? C25 O5 Zn3 126.05(19) . . ? C25 O5 Pr1 120.75(19) . . ? Zn3 O5 Pr1 108.64(9) . . ? C26 O6 Zn2 125.30(19) . . ? C26 O6 Pr1 121.90(18) . . ? Zn2 O6 Pr1 112.41(9) . . ? C1 N1 C33 114.8(4) . . ? C1 N1 C83 117.2(4) . . ? C33 N1 C83 29.8(4) . . ? C1 N1 Zn2 126.4(3) . . ? C33 N1 Zn2 117.9(3) . . ? C83 N1 Zn2 113.2(4) . . ? C8 N2 C9 118.2(3) . . ? C8 N2 Zn1 119.9(2) . . ? C9 N2 Zn1 118.4(2) . . ? C12 N3 C11 114.0(3) . . ? C12 N3 Zn1 123.7(2) . . ? C11 N3 Zn1 122.3(2) . . ? C19 N4 C20 114.6(3) . . ? C19 N4 Zn3 125.1(2) . . ? C20 N4 Zn3 120.3(2) . . ? C23 N5 C22 115.8(3) . . ? C23 N5 Zn3 124.6(2) . . ? C22 N5 Zn3 119.6(2) . . ? C30 N6 C31 114.9(3) . . ? C30 N6 Zn2 123.3(2) . . ? C31 N6 Zn2 121.3(2) . . ? N1 C1 C2 127.0(3) . . ? N1 C1 H1 116.5 . . ? C2 C1 H1 116.5 . . ? C3 C2 C7 119.7(3) . . ? C3 C2 C1 123.7(3) . . ? C7 C2 C1 116.5(3) . . ? O1 C3 C2 125.1(3) . . ? O1 C3 C4 115.8(3) . . ? C2 C3 C4 119.0(3) . . ? O2 C4 C5 124.1(3) . . ? O2 C4 C3 116.1(3) . . ? C5 C4 C3 119.7(3) . . ? C4 C5 C6 120.0(3) . . ? C4 C5 C8 123.4(3) . . ? C6 C5 C8 116.6(3) . . ? C7 C6 C5 120.1(3) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C6 C7 C2 121.0(3) . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? N2 C8 C5 126.6(3) . . ? N2 C8 H8 116.7 . . ? C5 C8 H8 116.7 . . ? N2 C9 C10 109.3(3) . . ? N2 C9 H9A 109.8 . . ? C10 C9 H9A 109.8 . . ? N2 C9 H9B 109.8 . . ? C10 C9 H9B 109.8 . . ? H9A C9 H9B 108.3 . . ? C11 C10 C9 115.5(3) . . ? C11 C10 H10A 108.4 . . ? C9 C10 H10A 108.4 . . ? C11 C10 H10B 108.4 . . ? C9 C10 H10B 108.4 . . ? H10A C10 H10B 107.5 . . ? N3 C11 C10 114.3(3) . . ? N3 C11 H11A 108.7 . . ? C10 C11 H11A 108.7 . . ? N3 C11 H11B 108.7 . . ? C10 C11 H11B 108.7 . . ? H11A C11 H11B 107.6 . . ? N3 C12 C13 126.9(3) . . ? N3 C12 H12 116.5 . . ? C13 C12 H12 116.5 . . ? C14 C13 C18 119.2(3) . . ? C14 C13 C12 125.7(3) . . ? C18 C13 C12 115.0(3) . . ? O3 C14 C13 124.0(3) . . ? O3 C14 C15 116.3(3) . . ? C13 C14 C15 119.7(3) . . ? O4 C15 C16 124.8(3) . . ? O4 C15 C14 116.4(3) . . ? C16 C15 C14 118.8(3) . . ? C15 C16 C17 120.0(3) . . ? C15 C16 C19 124.6(3) . . ? C17 C16 C19 115.3(3) . . ? C18 C17 C16 120.5(3) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C13 121.4(3) . . ? C17 C18 H18 119.3 . . ? C13 C18 H18 119.3 . . ? N4 C19 C16 126.9(3) . . ? C81 C20 N4 119.4(7) . . ? C81 C20 C21 46.8(8) . . ? N4 C20 C21 113.3(3) . . ? C81 C20 H20A 131.3 . . ? N4 C20 H20A 108.9 . . ? C21 C20 H20A 108.9 . . ? C81 C20 H20B 63.1 . . ? N4 C20 H20B 108.9 . . ? C21 C20 H20B 108.9 . . ? H20A C20 H20B 107.7 . . ? C81 C20 H20C 107.5 . . ? N4 C20 H20C 107.5 . . ? C21 C20 H20C 138.9 . . ? H20A C20 H20C 60.3 . . ? H20B C20 H20C 50.6 . . ? C81 C20 H20D 107.5 . . ? N4 C20 H20D 107.5 . . ? C21 C20 H20D 65.6 . . ? H20A C20 H20D 48.3 . . ? H20B C20 H20D 141.8 . . ? H20C C20 H20D 107.0 . . ? C22 C21 C20 116.7(4) . . ? C22 C21 H21A 108.1 . . ? C20 C21 H21A 108.1 . . ? C22 C21 H21B 108.1 . . ? C20 C21 H21B 108.1 . . ? H21A C21 H21B 107.3 . . ? C20 C81 C22 121.9(11) . . ? C20 C81 H81C 106.9 . . ? C22 C81 H81C 106.9 . . ? C20 C81 H81D 106.9 . . ? C22 C81 H81D 106.9 . . ? H81C C81 H81D 106.7 . . ? N5 C22 C81 119.4(7) . . ? N5 C22 C21 113.8(3) . . ? C81 C22 C21 45.9(7) . . ? N5 C22 H22A 108.8 . . ? C81 C22 H22A 64.0 . . ? C21 C22 H22A 108.8 . . ? N5 C22 H22B 108.8 . . ? C81 C22 H22B 131.3 . . ? C21 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? N5 C22 H22C 107.5 . . ? C81 C22 H22C 107.5 . . ? C21 C22 H22C 138.3 . . ? H22A C22 H22C 49.7 . . ? H22B C22 H22C 61.0 . . ? N5 C22 H22D 107.5 . . ? C81 C22 H22D 107.5 . . ? C21 C22 H22D 66.3 . . ? H22A C22 H22D 141.7 . . ? H22B C22 H22D 47.7 . . ? H22C C22 H22D 107.0 . . ? N5 C23 C24 127.8(3) . . ? N5 C23 H23 116.1 . . ? C24 C23 H23 116.1 . . ? C25 C24 C29 119.5(3) . . ? C25 C24 C23 124.1(3) . . ? C29 C24 C23 116.4(3) . . ? O5 C25 C24 125.1(3) . . ? O5 C25 C26 115.7(3) . . ? C24 C25 C26 119.1(3) . . ? O6 C26 C27 123.9(3) . . ? O6 C26 C25 115.9(3) . . ? C27 C26 C25 120.2(3) . . ? C26 C27 C28 118.9(3) . . ? C26 C27 C30 123.7(3) . . ? C28 C27 C30 117.4(3) . . ? C29 C28 C27 121.5(3) . . ? C29 C28 H28 119.3 . . ? C27 C28 H28 119.3 . . ? C28 C29 C24 120.8(3) . . ? C28 C29 H29 119.6 . . ? C24 C29 H29 119.6 . . ? N6 C30 C27 128.1(3) . . ? N6 C30 H30 115.9 . . ? C27 C30 H30 115.9 . . ? C82 C31 N6 111.2(4) . . ? C82 C31 C32 46.8(4) . . ? N6 C31 C32 113.2(4) . . ? C82 C31 H31C 65.8 . . ? N6 C31 H31C 108.9 . . ? C32 C31 H31C 108.9 . . ? C82 C31 H31D 139.1 . . ? N6 C31 H31D 108.9 . . ? C32 C31 H31D 108.9 . . ? H31C C31 H31D 107.8 . . ? C82 C31 H31A 109.4 . . ? N6 C31 H31A 109.4 . . ? C32 C31 H31A 64.9 . . ? H31C C31 H31A 140.0 . . ? H31D C31 H31A 48.1 . . ? C82 C31 H31B 109.4 . . ? N6 C31 H31B 109.4 . . ? C32 C31 H31B 136.7 . . ? H31C C31 H31B 47.4 . . ? H31D C31 H31B 62.8 . . ? H31A C31 H31B 108.0 . . ? C33 C32 C31 116.2(4) . . ? C33 C32 H32A 108.2 . . ? C31 C32 H32A 108.2 . . ? C33 C32 H32B 108.2 . . ? C31 C32 H32B 108.2 . . ? H32A C32 H32B 107.4 . . ? N1 C33 C32 101.2(4) . . ? N1 C33 H33A 111.5 . . ? C32 C33 H33A 111.5 . . ? N1 C33 H33B 111.5 . . ? C32 C33 H33B 111.5 . . ? H33A C33 H33B 109.4 . . ? C31 C82 C83 102.9(7) . . ? C31 C82 H82A 111.2 . . ? C83 C82 H82A 111.2 . . ? C31 C82 H82B 111.2 . . ? C83 C82 H82B 111.2 . . ? H82A C82 H82B 109.1 . . ? C82 C83 N1 110.1(7) . . ? C82 C83 H83A 109.6 . . ? N1 C83 H83A 109.6 . . ? C82 C83 H83B 109.6 . . ? N1 C83 H83B 109.6 . . ? H83A C83 H83B 108.2 . . ? O12 N10 O10 122.0(3) . . ? O12 N10 O11 121.1(3) . . ? O10 N10 O11 116.9(3) . . ? N10 O10 Pr1 96.25(18) . . ? N10 O11 Pr1 97.80(18) . . ? O22 N20 O20 121.5(3) . . ? O22 N20 O21 121.6(3) . . ? O20 N20 O21 116.8(3) . . ? N20 O20 Pr1 97.04(17) . . ? N20 O21 Pr1 97.47(17) . . ? O31 N30 O32 121.5(5) . . ? O31 N30 O30 118.3(4) . . ? O32 N30 O30 120.2(5) . . ? C40 O40 Zn2 122.8(2) . . ? C40 N40 C42 121.3(3) . . ? C40 N40 C41 120.7(3) . . ? C42 N40 C41 117.9(3) . . ? O40 C40 N40 123.6(3) . . ? O40 C40 H40 118.2 . . ? N40 C40 H40 118.2 . . ? N40 C41 H41A 109.5 . . ? N40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N40 C42 H42A 109.5 . . ? N40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C50 O50 Zn1 124.6(2) . . ? O50 C50 N50 124.1(3) . . ? O50 C50 H50 117.9 . . ? N50 C50 H50 117.9 . . ? C50 N50 C51 121.0(3) . . ? C50 N50 C52 121.6(3) . . ? C51 N50 C52 117.2(3) . . ? N50 C51 H51A 109.5 . . ? N50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? N50 C52 H52A 109.5 . . ? N50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? N50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C60 O60 Zn3 123.3(2) . . ? O60 C60 N60 124.0(4) . . ? O60 C60 H60 118.0 . . ? N60 C60 H60 118.0 . . ? C60 N60 C62 121.6(4) . . ? C60 N60 C61 120.4(4) . . ? C62 N60 C61 118.0(4) . . ? N60 C61 H61A 109.5 . . ? N60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? N60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? N60 C62 H62A 109.5 . . ? N60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? N60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O70 C70 N70 123.9(11) . . ? O70 C70 H70 118.0 . . ? N70 C70 H70 118.0 . . ? C70 N70 C72 119.8(8) . . ? C70 N70 C71 120.9(9) . . ? C72 N70 C71 119.1(8) . . ? N70 C71 H71A 109.5 . . ? N70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? N70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? N70 C72 H72A 109.5 . . ? N70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? N70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O75 C75 N75 133.9(16) . . ? O75 C75 H75 113.0 . . ? N75 C75 H75 113.0 . . ? C75 N75 C77 120.0(11) . . ? C75 N75 C76 125.3(11) . . ? C77 N75 C76 114.6(11) . . ? N75 C76 H76A 109.5 . . ? N75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? N75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? N75 C77 H77A 109.5 . . ? N75 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? N75 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Zn2 O1 C3 168.1(2) . . . . ? N1 Zn2 O1 C3 1.2(3) . . . . ? N6 Zn2 O1 C3 106.3(3) . . . . ? O40 Zn2 O1 C3 -93.4(2) . . . . ? O6 Zn2 O1 Pr1 -2.69(9) . . . . ? N1 Zn2 O1 Pr1 -169.59(14) . . . . ? N6 Zn2 O1 Pr1 -64.4(3) . . . . ? O40 Zn2 O1 Pr1 95.81(10) . . . . ? O2 Pr1 O1 C3 4.59(19) . . . . ? O6 Pr1 O1 C3 -169.0(2) . . . . ? O3 Pr1 O1 C3 -17.1(2) . . . . ? O4 Pr1 O1 C3 134.7(14) . . . . ? O5 Pr1 O1 C3 169.56(19) . . . . ? O11 Pr1 O1 C3 99.1(2) . . . . ? O21 Pr1 O1 C3 -79.1(2) . . . . ? O20 Pr1 O1 C3 -109.9(2) . . . . ? O10 Pr1 O1 C3 63.6(2) . . . . ? O2 Pr1 O1 Zn2 176.00(12) . . . . ? O6 Pr1 O1 Zn2 2.45(8) . . . . ? O3 Pr1 O1 Zn2 154.32(8) . . . . ? O4 Pr1 O1 Zn2 -53.8(15) . . . . ? O5 Pr1 O1 Zn2 -19.02(12) . . . . ? O11 Pr1 O1 Zn2 -89.52(10) . . . . ? O21 Pr1 O1 Zn2 92.33(10) . . . . ? O20 Pr1 O1 Zn2 61.53(10) . . . . ? O10 Pr1 O1 Zn2 -124.94(9) . . . . ? O3 Zn1 O2 C4 -158.5(2) . . . . ? O50 Zn1 O2 C4 -47.2(2) . . . . ? N3 Zn1 O2 C4 144.1(4) . . . . ? N2 Zn1 O2 C4 45.3(2) . . . . ? O3 Zn1 O2 Pr1 -6.49(9) . . . . ? O50 Zn1 O2 Pr1 104.86(10) . . . . ? N3 Zn1 O2 Pr1 -63.9(4) . . . . ? N2 Zn1 O2 Pr1 -162.64(10) . . . . ? O6 Pr1 O2 C4 3.6(2) . . . . ? O3 Pr1 O2 C4 155.8(2) . . . . ? O4 Pr1 O2 C4 179.44(19) . . . . ? O5 Pr1 O2 C4 -94.2(4) . . . . ? O1 Pr1 O2 C4 -2.89(19) . . . . ? O11 Pr1 O2 C4 -77.6(2) . . . . ? O21 Pr1 O2 C4 72.2(2) . . . . ? O20 Pr1 O2 C4 93.1(2) . . . . ? O10 Pr1 O2 C4 -125.4(2) . . . . ? O6 Pr1 O2 Zn1 -146.46(8) . . . . ? O3 Pr1 O2 Zn1 5.75(8) . . . . ? O4 Pr1 O2 Zn1 29.35(12) . . . . ? O5 Pr1 O2 Zn1 115.7(3) . . . . ? O1 Pr1 O2 Zn1 -152.98(12) . . . . ? O11 Pr1 O2 Zn1 132.35(10) . . . . ? O21 Pr1 O2 Zn1 -77.86(10) . . . . ? O20 Pr1 O2 Zn1 -57.03(12) . . . . ? O10 Pr1 O2 Zn1 84.56(10) . . . . ? O2 Zn1 O3 C14 -153.5(2) . . . . ? O50 Zn1 O3 C14 108.7(2) . . . . ? N3 Zn1 O3 C14 13.3(2) . . . . ? N2 Zn1 O3 C14 -90.2(3) . . . . ? O2 Zn1 O3 Pr1 6.33(9) . . . . ? O50 Zn1 O3 Pr1 -91.46(11) . . . . ? N3 Zn1 O3 Pr1 173.20(11) . . . . ? N2 Zn1 O3 Pr1 69.6(2) . . . . ? O2 Pr1 O3 C14 154.8(2) . . . . ? O6 Pr1 O3 C14 -101.1(3) . . . . ? O4 Pr1 O3 C14 -2.1(2) . . . . ? O5 Pr1 O3 C14 -10.4(2) . . . . ? O1 Pr1 O3 C14 176.5(2) . . . . ? O11 Pr1 O3 C14 87.2(2) . . . . ? O21 Pr1 O3 C14 -125.2(2) . . . . ? O20 Pr1 O3 C14 -76.3(2) . . . . ? O10 Pr1 O3 C14 74.1(2) . . . . ? O2 Pr1 O3 Zn1 -5.77(8) . . . . ? O6 Pr1 O3 Zn1 98.32(17) . . . . ? O4 Pr1 O3 Zn1 -162.66(12) . . . . ? O5 Pr1 O3 Zn1 -171.03(8) . . . . ? O1 Pr1 O3 Zn1 15.92(12) . . . . ? O11 Pr1 O3 Zn1 -73.36(11) . . . . ? O21 Pr1 O3 Zn1 74.21(10) . . . . ? O20 Pr1 O3 Zn1 123.13(10) . . . . ? O10 Pr1 O3 Zn1 -86.46(10) . . . . ? O5 Zn3 O4 C15 -171.6(2) . . . . ? N4 Zn3 O4 C15 -4.7(2) . . . . ? O60 Zn3 O4 C15 95.9(2) . . . . ? N5 Zn3 O4 C15 -106.0(3) . . . . ? O5 Zn3 O4 Pr1 15.90(9) . . . . ? N4 Zn3 O4 Pr1 -177.26(10) . . . . ? O60 Zn3 O4 Pr1 -76.62(11) . . . . ? N5 Zn3 O4 Pr1 81.4(2) . . . . ? O2 Pr1 O4 C15 -22.6(2) . . . . ? O6 Pr1 O4 C15 153.3(2) . . . . ? O3 Pr1 O4 C15 0.90(19) . . . . ? O5 Pr1 O4 C15 172.7(2) . . . . ? O1 Pr1 O4 C15 -151.6(14) . . . . ? O11 Pr1 O4 C15 -116.3(2) . . . . ? O21 Pr1 O4 C15 62.8(2) . . . . ? O20 Pr1 O4 C15 92.2(2) . . . . ? O10 Pr1 O4 C15 -79.6(2) . . . . ? O2 Pr1 O4 Zn3 150.35(8) . . . . ? O6 Pr1 O4 Zn3 -33.73(12) . . . . ? O3 Pr1 O4 Zn3 173.85(12) . . . . ? O5 Pr1 O4 Zn3 -14.33(8) . . . . ? O1 Pr1 O4 Zn3 21.3(15) . . . . ? O11 Pr1 O4 Zn3 56.62(10) . . . . ? O21 Pr1 O4 Zn3 -124.28(9) . . . . ? O20 Pr1 O4 Zn3 -94.81(10) . . . . ? O10 Pr1 O4 Zn3 93.31(10) . . . . ? O4 Zn3 O5 C25 140.2(2) . . . . ? N4 Zn3 O5 C25 90.7(4) . . . . ? O60 Zn3 O5 C25 -112.6(2) . . . . ? N5 Zn3 O5 C25 -15.1(2) . . . . ? O4 Zn3 O5 Pr1 -15.69(8) . . . . ? N4 Zn3 O5 Pr1 -65.2(4) . . . . ? O60 Zn3 O5 Pr1 91.53(10) . . . . ? N5 Zn3 O5 Pr1 -170.99(10) . . . . ? O2 Pr1 O5 C25 122.7(3) . . . . ? O6 Pr1 O5 C25 17.30(19) . . . . ? O3 Pr1 O5 C25 -134.80(19) . . . . ? O4 Pr1 O5 C25 -143.3(2) . . . . ? O1 Pr1 O5 C25 38.4(2) . . . . ? O11 Pr1 O5 C25 105.8(2) . . . . ? O21 Pr1 O5 C25 -42.5(2) . . . . ? O20 Pr1 O5 C25 -63.9(2) . . . . ? O10 Pr1 O5 C25 152.6(2) . . . . ? O2 Pr1 O5 Zn3 -79.9(3) . . . . ? O6 Pr1 O5 Zn3 174.70(12) . . . . ? O3 Pr1 O5 Zn3 22.60(12) . . . . ? O4 Pr1 O5 Zn3 14.06(8) . . . . ? O1 Pr1 O5 Zn3 -164.19(8) . . . . ? O11 Pr1 O5 Zn3 -96.80(10) . . . . ? O21 Pr1 O5 Zn3 114.88(9) . . . . ? O20 Pr1 O5 Zn3 93.48(10) . . . . ? O10 Pr1 O5 Zn3 -50.02(10) . . . . ? O1 Zn2 O6 C26 175.7(2) . . . . ? N1 Zn2 O6 C26 -137.9(4) . . . . ? N6 Zn2 O6 C26 -26.8(2) . . . . ? O40 Zn2 O6 C26 70.5(2) . . . . ? O1 Zn2 O6 Pr1 2.79(9) . . . . ? N1 Zn2 O6 Pr1 49.2(4) . . . . ? N6 Zn2 O6 Pr1 160.32(11) . . . . ? O40 Zn2 O6 Pr1 -102.44(10) . . . . ? O2 Pr1 O6 C26 177.67(19) . . . . ? O3 Pr1 O6 C26 87.6(3) . . . . ? O4 Pr1 O6 C26 1.8(2) . . . . ? O5 Pr1 O6 C26 -17.35(19) . . . . ? O1 Pr1 O6 C26 -175.7(2) . . . . ? O11 Pr1 O6 C26 -99.7(2) . . . . ? O21 Pr1 O6 C26 111.5(2) . . . . ? O20 Pr1 O6 C26 62.0(2) . . . . ? O10 Pr1 O6 C26 -86.3(2) . . . . ? O2 Pr1 O6 Zn2 -9.13(13) . . . . ? O3 Pr1 O6 Zn2 -99.23(17) . . . . ? O4 Pr1 O6 Zn2 175.01(8) . . . . ? O5 Pr1 O6 Zn2 155.85(12) . . . . ? O1 Pr1 O6 Zn2 -2.48(8) . . . . ? O11 Pr1 O6 Zn2 73.53(10) . . . . ? O21 Pr1 O6 Zn2 -75.33(10) . . . . ? O20 Pr1 O6 Zn2 -124.82(11) . . . . ? O10 Pr1 O6 Zn2 86.86(12) . . . . ? O1 Zn2 N1 C1 -4.2(4) . . . . ? O6 Zn2 N1 C1 -49.2(7) . . . . ? N6 Zn2 N1 C1 -159.3(4) . . . . ? O40 Zn2 N1 C1 103.0(4) . . . . ? O1 Zn2 N1 C33 -172.5(4) . . . . ? O6 Zn2 N1 C33 142.6(4) . . . . ? N6 Zn2 N1 C33 32.4(4) . . . . ? O40 Zn2 N1 C33 -65.3(4) . . . . ? O1 Zn2 N1 C83 154.8(5) . . . . ? O6 Zn2 N1 C83 109.9(6) . . . . ? N6 Zn2 N1 C83 -0.2(5) . . . . ? O40 Zn2 N1 C83 -98.0(5) . . . . ? O3 Zn1 N2 C8 -98.2(3) . . . . ? O2 Zn1 N2 C8 -36.9(2) . . . . ? O50 Zn1 N2 C8 64.4(2) . . . . ? N3 Zn1 N2 C8 158.6(2) . . . . ? O3 Zn1 N2 C9 103.4(3) . . . . ? O2 Zn1 N2 C9 164.7(2) . . . . ? O50 Zn1 N2 C9 -94.0(2) . . . . ? N3 Zn1 N2 C9 0.2(2) . . . . ? O3 Zn1 N3 C12 -2.6(3) . . . . ? O2 Zn1 N3 C12 53.2(5) . . . . ? O50 Zn1 N3 C12 -115.7(3) . . . . ? N2 Zn1 N3 C12 151.2(3) . . . . ? O3 Zn1 N3 C11 174.4(3) . . . . ? O2 Zn1 N3 C11 -129.7(4) . . . . ? O50 Zn1 N3 C11 61.4(3) . . . . ? N2 Zn1 N3 C11 -31.7(3) . . . . ? O4 Zn3 N4 C19 -2.2(3) . . . . ? O5 Zn3 N4 C19 45.7(5) . . . . ? O60 Zn3 N4 C19 -110.7(3) . . . . ? N5 Zn3 N4 C19 151.0(3) . . . . ? O4 Zn3 N4 C20 179.9(3) . . . . ? O5 Zn3 N4 C20 -132.2(3) . . . . ? O60 Zn3 N4 C20 71.3(3) . . . . ? N5 Zn3 N4 C20 -27.0(3) . . . . ? O4 Zn3 N5 C23 -52.1(4) . . . . ? O5 Zn3 N5 C23 10.7(3) . . . . ? N4 Zn3 N5 C23 -152.5(3) . . . . ? O60 Zn3 N5 C23 106.9(3) . . . . ? O4 Zn3 N5 C22 126.6(3) . . . . ? O5 Zn3 N5 C22 -170.6(3) . . . . ? N4 Zn3 N5 C22 26.1(3) . . . . ? O60 Zn3 N5 C22 -74.4(3) . . . . ? O1 Zn2 N6 C30 75.5(4) . . . . ? O6 Zn2 N6 C30 16.2(3) . . . . ? N1 Zn2 N6 C30 179.1(3) . . . . ? O40 Zn2 N6 C30 -85.5(3) . . . . ? O1 Zn2 N6 C31 -112.3(3) . . . . ? O6 Zn2 N6 C31 -171.5(3) . . . . ? N1 Zn2 N6 C31 -8.6(3) . . . . ? O40 Zn2 N6 C31 86.7(3) . . . . ? C33 N1 C1 C2 171.3(4) . . . . ? C83 N1 C1 C2 -155.6(6) . . . . ? Zn2 N1 C1 C2 2.8(6) . . . . ? N1 C1 C2 C3 3.4(6) . . . . ? N1 C1 C2 C7 -178.2(4) . . . . ? Zn2 O1 C3 C2 3.7(4) . . . . ? Pr1 O1 C3 C2 173.5(2) . . . . ? Zn2 O1 C3 C4 -175.67(19) . . . . ? Pr1 O1 C3 C4 -5.9(3) . . . . ? C7 C2 C3 O1 174.8(3) . . . . ? C1 C2 C3 O1 -6.8(5) . . . . ? C7 C2 C3 C4 -5.9(4) . . . . ? C1 C2 C3 C4 172.6(3) . . . . ? Zn1 O2 C4 C5 -34.2(4) . . . . ? Pr1 O2 C4 C5 178.1(2) . . . . ? Zn1 O2 C4 C3 148.9(2) . . . . ? Pr1 O2 C4 C3 1.2(3) . . . . ? O1 C3 C4 O2 3.1(4) . . . . ? C2 C3 C4 O2 -176.4(3) . . . . ? O1 C3 C4 C5 -174.0(3) . . . . ? C2 C3 C4 C5 6.6(4) . . . . ? O2 C4 C5 C6 -179.4(3) . . . . ? C3 C4 C5 C6 -2.6(4) . . . . ? O2 C4 C5 C8 -1.1(4) . . . . ? C3 C4 C5 C8 175.7(3) . . . . ? C4 C5 C6 C7 -2.2(4) . . . . ? C8 C5 C6 C7 179.4(3) . . . . ? C5 C6 C7 C2 3.0(5) . . . . ? C3 C2 C7 C6 1.1(4) . . . . ? C1 C2 C7 C6 -177.4(3) . . . . ? C9 N2 C8 C5 175.1(3) . . . . ? Zn1 N2 C8 C5 16.6(4) . . . . ? C4 C5 C8 N2 11.1(5) . . . . ? C6 C5 C8 N2 -170.6(3) . . . . ? C8 N2 C9 C10 -111.3(3) . . . . ? Zn1 N2 C9 C10 47.5(3) . . . . ? N2 C9 C10 C11 -81.5(4) . . . . ? C12 N3 C11 C10 -170.4(3) . . . . ? Zn1 N3 C11 C10 12.2(5) . . . . ? C9 C10 C11 N3 47.1(5) . . . . ? C11 N3 C12 C13 178.4(4) . . . . ? Zn1 N3 C12 C13 -4.3(6) . . . . ? N3 C12 C13 C14 3.4(6) . . . . ? N3 C12 C13 C18 -172.7(4) . . . . ? Zn1 O3 C14 C13 -17.8(4) . . . . ? Pr1 O3 C14 C13 -175.1(2) . . . . ? Zn1 O3 C14 C15 160.3(2) . . . . ? Pr1 O3 C14 C15 3.0(4) . . . . ? C18 C13 C14 O3 -175.3(3) . . . . ? C12 C13 C14 O3 8.7(6) . . . . ? C18 C13 C14 C15 6.7(5) . . . . ? C12 C13 C14 C15 -169.3(3) . . . . ? Zn3 O4 C15 C16 8.6(4) . . . . ? Pr1 O4 C15 C16 -179.7(2) . . . . ? Zn3 O4 C15 C14 -171.50(19) . . . . ? Pr1 O4 C15 C14 0.2(3) . . . . ? O3 C14 C15 O4 -2.0(4) . . . . ? C13 C14 C15 O4 176.2(3) . . . . ? O3 C14 C15 C16 177.9(3) . . . . ? C13 C14 C15 C16 -4.0(4) . . . . ? O4 C15 C16 C17 178.6(3) . . . . ? C14 C15 C16 C17 -1.2(4) . . . . ? O4 C15 C16 C19 -5.1(5) . . . . ? C14 C15 C16 C19 175.1(3) . . . . ? C15 C16 C17 C18 3.8(5) . . . . ? C19 C16 C17 C18 -172.8(3) . . . . ? C16 C17 C18 C13 -1.1(5) . . . . ? C14 C13 C18 C17 -4.2(5) . . . . ? C12 C13 C18 C17 172.2(3) . . . . ? C20 N4 C19 C16 -176.2(3) . . . . ? Zn3 N4 C19 C16 5.8(5) . . . . ? C15 C16 C19 N4 -2.8(5) . . . . ? C17 C16 C19 N4 173.7(3) . . . . ? C19 N4 C20 C81 -136.7(9) . . . . ? Zn3 N4 C20 C81 41.5(9) . . . . ? C19 N4 C20 C21 171.1(4) . . . . ? Zn3 N4 C20 C21 -10.7(5) . . . . ? C81 C20 C21 C22 -41.8(9) . . . . ? N4 C20 C21 C22 67.4(5) . . . . ? N4 C20 C81 C22 -50.9(18) . . . . ? C21 C20 C81 C22 44.5(10) . . . . ? C23 N5 C22 C81 139.8(9) . . . . ? Zn3 N5 C22 C81 -39.0(9) . . . . ? C23 N5 C22 C21 -168.8(3) . . . . ? Zn3 N5 C22 C21 12.4(4) . . . . ? C20 C81 C22 N5 50.0(18) . . . . ? C20 C81 C22 C21 -45.7(11) . . . . ? C20 C21 C22 N5 -68.5(5) . . . . ? C20 C21 C22 C81 40.1(9) . . . . ? C22 N5 C23 C24 178.8(3) . . . . ? Zn3 N5 C23 C24 -2.5(5) . . . . ? N5 C23 C24 C25 -7.0(5) . . . . ? N5 C23 C24 C29 174.6(3) . . . . ? Zn3 O5 C25 C24 11.4(4) . . . . ? Pr1 O5 C25 C24 164.7(2) . . . . ? Zn3 O5 C25 C26 -169.68(19) . . . . ? Pr1 O5 C25 C26 -16.5(3) . . . . ? C29 C24 C25 O5 -179.6(3) . . . . ? C23 C24 C25 O5 2.1(5) . . . . ? C29 C24 C25 C26 1.6(4) . . . . ? C23 C24 C25 C26 -176.7(3) . . . . ? Zn2 O6 C26 C27 24.2(4) . . . . ? Pr1 O6 C26 C27 -163.5(2) . . . . ? Zn2 O6 C26 C25 -155.7(2) . . . . ? Pr1 O6 C26 C25 16.6(3) . . . . ? O5 C25 C26 O6 0.2(4) . . . . ? C24 C25 C26 O6 179.2(2) . . . . ? O5 C25 C26 C27 -179.7(3) . . . . ? C24 C25 C26 C27 -0.7(4) . . . . ? O6 C26 C27 C28 178.9(3) . . . . ? C25 C26 C27 C28 -1.3(4) . . . . ? O6 C26 C27 C30 -2.5(5) . . . . ? C25 C26 C27 C30 177.4(3) . . . . ? C26 C27 C28 C29 2.5(5) . . . . ? C30 C27 C28 C29 -176.3(3) . . . . ? C27 C28 C29 C24 -1.6(5) . . . . ? C25 C24 C29 C28 -0.5(5) . . . . ? C23 C24 C29 C28 178.0(3) . . . . ? C31 N6 C30 C27 -175.7(3) . . . . ? Zn2 N6 C30 C27 -3.0(5) . . . . ? C26 C27 C30 N6 -8.9(5) . . . . ? C28 C27 C30 N6 169.7(3) . . . . ? C30 N6 C31 C82 144.0(4) . . . . ? Zn2 N6 C31 C82 -28.9(5) . . . . ? C30 N6 C31 C32 -165.2(3) . . . . ? Zn2 N6 C31 C32 21.9(4) . . . . ? C82 C31 C32 C33 35.2(5) . . . . ? N6 C31 C32 C33 -62.8(6) . . . . ? C1 N1 C33 C32 124.6(5) . . . . ? C83 N1 C33 C32 22.7(8) . . . . ? Zn2 N1 C33 C32 -65.7(5) . . . . ? C31 C32 C33 N1 85.1(5) . . . . ? N6 C31 C82 C83 80.4(6) . . . . ? C32 C31 C82 C83 -21.9(5) . . . . ? C31 C82 C83 N1 -92.4(8) . . . . ? C1 N1 C83 C82 -154.1(6) . . . . ? C33 N1 C83 C82 -61.2(8) . . . . ? Zn2 N1 C83 C82 44.8(9) . . . . ? O12 N10 O10 Pr1 -173.4(3) . . . . ? O11 N10 O10 Pr1 6.2(3) . . . . ? O2 Pr1 O10 N10 96.45(19) . . . . ? O6 Pr1 O10 N10 -21.4(2) . . . . ? O3 Pr1 O10 N10 161.2(2) . . . . ? O4 Pr1 O10 N10 -132.8(2) . . . . ? O5 Pr1 O10 N10 -76.70(19) . . . . ? O1 Pr1 O10 N10 44.6(2) . . . . ? O11 Pr1 O10 N10 -3.61(17) . . . . ? O21 Pr1 O10 N10 127.02(19) . . . . ? O20 Pr1 O10 N10 -145.51(17) . . . . ? O12 N10 O11 Pr1 173.3(3) . . . . ? O10 N10 O11 Pr1 -6.3(3) . . . . ? O2 Pr1 O11 N10 -67.91(18) . . . . ? O6 Pr1 O11 N10 170.20(19) . . . . ? O3 Pr1 O11 N10 -13.2(2) . . . . ? O4 Pr1 O11 N10 51.99(19) . . . . ? O5 Pr1 O11 N10 108.27(18) . . . . ? O1 Pr1 O11 N10 -129.60(19) . . . . ? O21 Pr1 O11 N10 -126.55(18) . . . . ? O20 Pr1 O11 N10 129.73(19) . . . . ? O10 Pr1 O11 N10 3.54(17) . . . . ? O22 N20 O20 Pr1 175.0(3) . . . . ? O21 N20 O20 Pr1 -4.0(3) . . . . ? O2 Pr1 O20 N20 -25.0(2) . . . . ? O6 Pr1 O20 N20 92.57(18) . . . . ? O3 Pr1 O20 N20 -77.14(17) . . . . ? O4 Pr1 O20 N20 -140.14(18) . . . . ? O5 Pr1 O20 N20 156.69(18) . . . . ? O1 Pr1 O20 N20 42.36(18) . . . . ? O11 Pr1 O20 N20 134.60(19) . . . . ? O21 Pr1 O20 N20 2.32(16) . . . . ? O10 Pr1 O20 N20 -127.60(18) . . . . ? O22 N20 O21 Pr1 -175.0(3) . . . . ? O20 N20 O21 Pr1 4.0(3) . . . . ? O2 Pr1 O21 N20 153.32(19) . . . . ? O6 Pr1 O21 N20 -80.56(18) . . . . ? O3 Pr1 O21 N20 89.63(18) . . . . ? O4 Pr1 O21 N20 36.58(19) . . . . ? O5 Pr1 O21 N20 -30.2(2) . . . . ? O1 Pr1 O21 N20 -141.83(19) . . . . ? O11 Pr1 O21 N20 -144.96(17) . . . . ? O20 Pr1 O21 N20 -2.31(16) . . . . ? O10 Pr1 O21 N20 122.99(18) . . . . ? O1 Zn2 O40 C40 -10.0(3) . . . . ? O6 Zn2 O40 C40 70.3(3) . . . . ? N1 Zn2 O40 C40 -101.1(3) . . . . ? N6 Zn2 O40 C40 161.5(3) . . . . ? Zn2 O40 C40 N40 165.6(2) . . . . ? C42 N40 C40 O40 -1.1(5) . . . . ? C41 N40 C40 O40 180.0(4) . . . . ? O3 Zn1 O50 C50 -5.9(3) . . . . ? O2 Zn1 O50 C50 -88.7(3) . . . . ? N3 Zn1 O50 C50 88.3(3) . . . . ? N2 Zn1 O50 C50 -177.5(3) . . . . ? Zn1 O50 C50 N50 -161.5(3) . . . . ? O50 C50 N50 C51 178.4(4) . . . . ? O50 C50 N50 C52 4.7(6) . . . . ? O4 Zn3 O60 C60 90.1(3) . . . . ? O5 Zn3 O60 C60 11.3(3) . . . . ? N4 Zn3 O60 C60 -175.6(3) . . . . ? N5 Zn3 O60 C60 -79.9(3) . . . . ? Zn3 O60 C60 N60 -179.4(3) . . . . ? O60 C60 N60 C62 -1.1(7) . . . . ? O60 C60 N60 C61 176.6(4) . . . . ? O70 C70 N70 C72 -3.6(19) . . . . ? O70 C70 N70 C71 -179.7(12) . . . . ? O75 C75 N75 C77 5(3) . . . . ? O75 C75 N75 C76 -177.9(19) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 26.57 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.013 _refine_diff_density_min -0.595 _refine_diff_density_rms 0.097