# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'CrystEngComm' _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Wei-Yin Sun' _publ_contact_author_email sunwy@nju.edu.cn _publ_section_title ; High Structural Diversity Controlled by Temperature and Induction Agent ; loop_ _publ_author_name 'Min Chen' 'Yi Lu' 'Jian Fan' 'Gao-Chao Lv' 'Yue Zhao' 'Yan Zhang' ; Wei-Yin Sun ; # Attachment '- sunwy.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 840668' #TrackingRef '- sunwy.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H18 N6 O12 Zn2, 3(H2 O)' _chemical_formula_sum 'C20 H24 N6 O15 Zn2' _chemical_formula_weight 719.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8218(11) _cell_length_b 15.0383(16) _cell_length_c 16.8360(17) _cell_angle_alpha 87.608(2) _cell_angle_beta 87.621(2) _cell_angle_gamma 72.264(2) _cell_volume 2606.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3688 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 27.63 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.833 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1464 _exptl_absorpt_coefficient_mu 1.929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6762 _exptl_absorpt_correction_T_max 0.7227 _exptl_absorpt_process_details 'SADBAS (Bruker,2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13050 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0722 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.01 _reflns_number_total 9012 _reflns_number_gt 7203 _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. ; _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^)+(0.0717P)^2^+5.4895P] 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 9012 _refine_ls_number_parameters 795 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0951 _refine_ls_R_factor_gt 0.0795 _refine_ls_wR_factor_ref 0.1860 _refine_ls_wR_factor_gt 0.1784 _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_restrained_S_all 1.184 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.72500(7) 0.60964(6) 0.44109(4) 0.0227(2) Uani 1 1 d . . . Zn2 Zn 0.14716(7) 0.64794(6) 0.93208(4) 0.0220(2) Uani 1 1 d . . . Zn3 Zn 0.77103(7) 0.88825(6) 0.57822(4) 0.0247(2) Uani 1 1 d . . . Zn4 Zn 0.35588(7) 0.85982(6) 1.08337(4) 0.0213(2) Uani 1 1 d . . . C1 C 0.4948(6) 0.6370(4) 0.7085(4) 0.0193(14) Uani 1 1 d . . . H1 H 0.4312 0.6290 0.6764 0.023 Uiso 1 1 calc R . . C2 C 0.6143(6) 0.6344(4) 0.6752(4) 0.0180(14) Uani 1 1 d . . . C3 C 0.7081(7) 0.6495(4) 0.7225(4) 0.0216(15) Uani 1 1 d . . . H3 H 0.7883 0.6496 0.7004 0.026 Uiso 1 1 calc R . . C4 C 0.6810(6) 0.6641(4) 0.8017(4) 0.0193(14) Uani 1 1 d . . . C5 C 0.5628(6) 0.6639(5) 0.8372(4) 0.0234(15) Uani 1 1 d . . . H5 H 0.5475 0.6718 0.8916 0.028 Uiso 1 1 calc R . . C6 C 0.4677(6) 0.6514(4) 0.7892(4) 0.0200(14) Uani 1 1 d . . . C7 C 0.9065(6) 0.6454(5) 0.8449(4) 0.0249(16) Uani 1 1 d . . . H7 H 0.9507 0.5991 0.8101 0.030 Uiso 1 1 calc R . . C8 C 0.7579(7) 0.7470(5) 0.9060(5) 0.0361(19) Uani 1 1 d . . . H8 H 0.6768 0.7857 0.9222 0.043 Uiso 1 1 calc R . . C9 C 0.6437(7) 0.6178(5) 0.5887(4) 0.0266(16) Uani 1 1 d . . . C10 C 0.3371(7) 0.6542(5) 0.8243(4) 0.0272(16) Uani 1 1 d . . . C11 C 0.0486(6) 0.6036(4) 1.2416(4) 0.0188(14) Uani 1 1 d . . . H11 H -0.0342 0.6032 1.2290 0.023 Uiso 1 1 calc R . . C12 C 0.1427(6) 0.5961(4) 1.1808(4) 0.0174(14) Uani 1 1 d . . . C13 C 0.2669(6) 0.5929(4) 1.2010(4) 0.0181(14) Uani 1 1 d . . . H13 H 0.3323 0.5846 1.1618 0.022 Uiso 1 1 calc R . . C14 C 0.2934(6) 0.6021(4) 1.2794(4) 0.0169(14) Uani 1 1 d . . . C15 C 0.1998(6) 0.6113(5) 1.3386(4) 0.0220(15) Uani 1 1 d . . . H15 H 0.2191 0.6175 1.3910 0.026 Uiso 1 1 calc R . . C16 C 0.0756(6) 0.6114(4) 1.3198(4) 0.0170(14) Uani 1 1 d . . . C17 C 0.4983(7) 0.6402(6) 1.2479(4) 0.042(2) Uani 1 1 d . . . H17 H 0.4787 0.6627 1.1961 0.050 Uiso 1 1 calc R . . C18 C 0.4843(6) 0.5827(5) 1.3651(4) 0.0243(15) Uani 1 1 d . . . H18 H 0.4541 0.5575 1.4105 0.029 Uiso 1 1 calc R . . C19 C 0.1092(6) 0.5966(5) 1.0952(4) 0.0210(15) Uani 1 1 d . . . C20 C -0.0278(6) 0.6212(5) 1.3850(4) 0.0214(15) Uani 1 1 d . . . C21 C 0.4462(6) 0.8965(4) 0.7705(4) 0.0190(14) Uani 1 1 d . . . H21 H 0.5310 0.8935 0.7813 0.023 Uiso 1 1 calc R . . C22 C 0.4137(6) 0.8898(5) 0.6930(4) 0.0197(14) Uani 1 1 d . . . C23 C 0.2864(6) 0.8939(5) 0.6764(4) 0.0196(14) Uani 1 1 d . . . H23 H 0.2638 0.8876 0.6247 0.024 Uiso 1 1 calc R . . C24 C 0.1956(6) 0.9074(4) 0.7374(4) 0.0179(14) Uani 1 1 d . . . C25 C 0.2275(6) 0.9154(5) 0.8150(4) 0.0208(15) Uani 1 1 d . . . H25 H 0.1639 0.9259 0.8554 0.025 Uiso 1 1 calc R . . C26 C 0.3553(6) 0.9075(4) 0.8323(4) 0.0179(14) Uani 1 1 d . . . C27 C 0.0045(6) 0.9211(5) 0.6528(4) 0.0223(15) Uani 1 1 d . . . H27 H 0.0428 0.9300 0.6039 0.027 Uiso 1 1 calc R . . C28 C -0.0267(8) 0.9013(7) 0.7760(4) 0.048(2) Uani 1 1 d . . . H28 H -0.0140 0.8925 0.8304 0.058 Uiso 1 1 calc R . . C29 C 0.5143(6) 0.8757(5) 0.6267(4) 0.0259(16) Uani 1 1 d . . . C30 C 0.3946(6) 0.9061(4) 0.9177(4) 0.0190(14) Uani 1 1 d . . . C31 C 0.0163(6) 0.8605(4) 1.3062(3) 0.0166(14) Uani 1 1 d . . . H31 H 0.0814 0.8675 1.3375 0.020 Uiso 1 1 calc R . . C32 C 0.0404(6) 0.8479(5) 1.2254(4) 0.0201(14) Uani 1 1 d . . . C33 C -0.0571(6) 0.8365(4) 1.1783(4) 0.0170(14) Uani 1 1 d . . . H33 H -0.0436 0.8296 1.1237 0.020 Uiso 1 1 calc R . . C34 C -0.1741(6) 0.8357(4) 1.2147(4) 0.0184(14) Uani 1 1 d . . . C35 C -0.1979(6) 0.8493(4) 1.2944(4) 0.0191(14) Uani 1 1 d . . . H35 H -0.2776 0.8495 1.3174 0.023 Uiso 1 1 calc R . . C36 C -0.1019(6) 0.8629(5) 1.3411(4) 0.0218(15) Uani 1 1 d . . . C37 C -0.2566(7) 0.7491(5) 1.1151(4) 0.0317(18) Uani 1 1 d . . . H37 H -0.1771 0.7059 1.1022 0.038 Uiso 1 1 calc R . . C38 C -0.4008(6) 0.8627(5) 1.1678(4) 0.0232(15) Uani 1 1 d . . . H38 H -0.4427 0.9135 1.1988 0.028 Uiso 1 1 calc R . . C39 C 0.1679(7) 0.8495(5) 1.1879(4) 0.0244(16) Uani 1 1 d . . . C40 C -0.1274(7) 0.8799(5) 1.4286(4) 0.0282(17) Uani 1 1 d . . . N1 N 0.7764(5) 0.6835(4) 0.8495(3) 0.0225(13) Uani 1 1 d . . . N2 N 0.9612(5) 0.6827(4) 0.8961(3) 0.0250(13) Uani 1 1 d . . . N3 N 0.8655(6) 0.7482(4) 0.9352(4) 0.0364(16) Uani 1 1 d . . . N4 N 0.4207(5) 0.6052(4) 1.2965(3) 0.0205(12) Uani 1 1 d . . . N5 N 0.6038(6) 0.6385(5) 1.2829(4) 0.0408(17) Uani 1 1 d . . . N6 N 0.5942(5) 0.6013(4) 1.3587(3) 0.0225(13) Uani 1 1 d . . . N7 N 0.0644(5) 0.9100(4) 0.7225(3) 0.0220(12) Uani 1 1 d . . . N8 N -0.1139(5) 0.9177(4) 0.6623(3) 0.0257(13) Uani 1 1 d . . . N9 N -0.1350(6) 0.9066(6) 0.7427(4) 0.047(2) Uani 1 1 d . . . N10 N -0.2725(5) 0.8175(4) 1.1671(3) 0.0200(12) Uani 1 1 d . . . N11 N -0.3654(6) 0.7510(4) 1.0852(4) 0.0331(15) Uani 1 1 d . . . N12 N -0.4573(5) 0.8244(4) 1.1187(3) 0.0202(12) Uani 1 1 d . . . O1 O 0.5598(5) 0.6016(4) 0.5466(3) 0.0364(13) Uani 1 1 d . . . O2 O 0.7500(5) 0.6222(4) 0.5588(3) 0.0324(12) Uani 1 1 d . . . O3 O 0.2426(5) 0.6710(5) 0.7818(4) 0.0513(16) Uani 1 1 d . . . O4 O 0.3291(5) 0.6405(4) 0.8982(3) 0.0378(13) Uani 1 1 d . . . O5 O 0.0084(5) 0.5816(4) 1.0772(3) 0.0334(12) Uani 1 1 d . . . O6 O 0.1887(5) 0.6171(4) 1.0452(3) 0.0332(13) Uani 1 1 d . . . O7 O -0.1379(4) 0.6221(4) 1.3632(3) 0.0314(12) Uani 1 1 d . . . O8 O -0.0005(5) 0.6304(4) 1.4540(3) 0.0457(15) Uani 1 1 d . . . O9 O 0.6261(5) 0.8715(4) 0.6468(3) 0.0348(13) Uani 1 1 d . . . O10 O 0.4831(5) 0.8664(4) 0.5581(3) 0.0410(14) Uani 1 1 d . . . O11 O 0.5008(4) 0.9139(4) 0.9324(3) 0.0291(12) Uani 1 1 d . . . O12 O 0.3131(5) 0.8934(4) 0.9695(2) 0.0299(12) Uani 1 1 d . . . O13 O 0.2640(5) 0.8334(4) 1.2294(3) 0.0440(14) Uani 1 1 d . . . O14 O 0.1715(5) 0.8676(4) 1.1142(3) 0.0357(13) Uani 1 1 d . . . O15 O -0.0500(6) 0.9047(4) 1.4669(3) 0.0494(16) Uani 1 1 d . . . O16 O -0.2322(5) 0.8702(4) 1.4595(3) 0.0344(13) Uani 1 1 d . . . O17 O 0.8057(6) 0.4663(4) 0.4532(3) 0.0461(15) Uani 1 1 d . . . H17A H 0.8731 0.4392 0.4777 0.055 Uiso 1 1 d R . . H17B H 0.8037 0.4376 0.4116 0.055 Uiso 1 1 d R . . O18 O 0.6246(5) 0.7594(3) 0.4374(3) 0.0323(12) Uani 1 1 d . . . H18A H 0.5452 0.7686 0.4481 0.048 Uiso 1 1 d R . . H18B H 0.6577 0.7858 0.4701 0.048 Uiso 1 1 d R . . O19 O 0.1762(5) 0.5068(4) 0.8951(3) 0.0425(14) Uani 1 1 d . . . H19A H 0.2295 0.4733 0.8627 0.051 Uiso 1 1 d R . . H19B H 0.1220 0.4796 0.9111 0.051 Uiso 1 1 d R . . O20 O 0.1183(5) 0.7941(4) 0.9512(3) 0.0435(14) Uani 1 1 d . . . H20A H 0.1052 0.8047 1.0000 0.065 Uiso 1 1 d R . . H20B H 0.1833 0.8082 0.9332 0.065 Uiso 1 1 d R . . O21 O 0.8888(5) 0.7483(4) 0.5910(3) 0.0435(14) Uani 1 1 d . . . H21A H 0.9045 0.7000 0.5635 0.052 Uiso 1 1 d R . . H21B H 0.9433 0.7402 0.6257 0.052 Uiso 1 1 d R . . O22 O 0.6777(6) 1.0277(4) 0.5557(3) 0.0466(15) Uani 1 1 d . . . H22A H 0.6386 1.0487 0.5138 0.056 Uiso 1 1 d R . . H22B H 0.6891 1.0720 0.5805 0.056 Uiso 1 1 d R . . O23 O 0.3803(5) 0.7156(4) 1.0636(3) 0.0403(14) Uani 1 1 d . . . H23A H 0.3243 0.6886 1.0560 0.048 Uiso 1 1 d R . . H23B H 0.4514 0.6855 1.0424 0.048 Uiso 1 1 d R . . O24 O 0.3258(5) 1.0000(3) 1.1218(3) 0.0364(13) Uani 1 1 d . . . H24A H 0.2855 1.0234 1.1632 0.044 Uiso 1 1 d R . . H24B H 0.3609 1.0378 1.0993 0.044 Uiso 1 1 d R . . O25 O 0.5555(7) 0.1330(5) 0.6752(4) 0.074(2) Uani 1 1 d . . . O26 O 0.5761(7) 0.5594(5) 0.0320(5) 0.093(3) Uani 1 1 d . . . O27 O 0.1319(7) 0.5308(5) 0.7377(4) 0.081(2) Uani 1 1 d . . . O28 O 0.9070(9) 0.9366(6) 0.9900(6) 0.125(4) Uani 1 1 d . . . O29 O 0.6934(12) 0.3388(9) 0.4743(10) 0.036(4) Uani 0.407(14) 1 d P A 1 O30A O 0.8031(17) 0.1598(14) 0.5054(11) 0.058(6) Uani 0.407(14) 1 d P A 1 O29A O 0.8488(12) 0.2935(8) 0.3645(8) 0.085(5) Uani 0.593(14) 1 d P A 2 O30 O 0.740(4) 0.241(4) 0.503(2) 0.45(5) Uani 0.593(14) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0164(4) 0.0369(5) 0.0168(4) -0.0020(3) -0.0006(3) -0.0111(4) Zn2 0.0147(4) 0.0374(5) 0.0171(4) -0.0001(3) -0.0014(3) -0.0125(4) Zn3 0.0167(4) 0.0419(5) 0.0185(4) -0.0038(3) 0.0008(3) -0.0135(4) Zn4 0.0139(4) 0.0353(5) 0.0179(4) 0.0024(3) -0.0019(3) -0.0123(4) C1 0.019(4) 0.020(4) 0.025(4) -0.001(3) -0.001(3) -0.015(3) C2 0.020(4) 0.018(3) 0.019(3) 0.006(3) -0.002(3) -0.009(3) C3 0.023(4) 0.024(4) 0.022(4) -0.003(3) 0.005(3) -0.014(3) C4 0.013(3) 0.022(4) 0.022(4) 0.003(3) -0.001(3) -0.004(3) C5 0.022(4) 0.030(4) 0.017(3) -0.002(3) 0.002(3) -0.007(3) C6 0.021(4) 0.021(4) 0.021(3) 0.003(3) 0.000(3) -0.012(3) C7 0.019(4) 0.030(4) 0.028(4) -0.009(3) 0.005(3) -0.012(3) C8 0.020(4) 0.043(5) 0.042(5) -0.013(4) -0.008(3) -0.003(4) C9 0.028(4) 0.026(4) 0.029(4) 0.001(3) -0.003(3) -0.012(3) C10 0.022(4) 0.031(4) 0.033(4) -0.005(3) 0.008(3) -0.016(3) C11 0.011(3) 0.027(4) 0.021(3) 0.001(3) -0.002(3) -0.011(3) C12 0.017(3) 0.017(3) 0.020(3) 0.000(3) -0.001(3) -0.008(3) C13 0.015(3) 0.022(4) 0.019(3) 0.004(3) 0.001(3) -0.010(3) C14 0.010(3) 0.018(3) 0.022(3) 0.003(3) -0.003(3) -0.004(3) C15 0.020(4) 0.027(4) 0.019(3) -0.001(3) -0.001(3) -0.007(3) C16 0.013(3) 0.021(4) 0.020(3) 0.004(3) -0.001(3) -0.009(3) C17 0.030(4) 0.079(6) 0.027(4) 0.019(4) -0.006(3) -0.034(4) C18 0.022(4) 0.029(4) 0.026(4) 0.008(3) -0.003(3) -0.015(3) C19 0.019(4) 0.023(4) 0.022(4) -0.003(3) -0.003(3) -0.006(3) C20 0.017(4) 0.022(4) 0.023(4) 0.007(3) 0.004(3) -0.004(3) C21 0.011(3) 0.022(4) 0.022(3) 0.004(3) -0.001(3) -0.005(3) C22 0.017(3) 0.025(4) 0.019(3) -0.001(3) -0.002(3) -0.008(3) C23 0.013(3) 0.029(4) 0.015(3) -0.001(3) -0.003(3) -0.004(3) C24 0.015(3) 0.020(3) 0.019(3) -0.002(3) -0.001(3) -0.007(3) C25 0.021(4) 0.029(4) 0.014(3) 0.001(3) 0.002(3) -0.011(3) C26 0.018(3) 0.018(3) 0.021(3) -0.001(3) -0.001(3) -0.010(3) C27 0.016(4) 0.036(4) 0.018(3) 0.003(3) 0.001(3) -0.013(3) C28 0.029(5) 0.102(8) 0.020(4) 0.011(4) -0.001(3) -0.032(5) C29 0.016(4) 0.038(4) 0.026(4) -0.004(3) 0.003(3) -0.013(3) C30 0.025(4) 0.017(3) 0.016(3) 0.005(3) -0.001(3) -0.009(3) C31 0.016(3) 0.024(4) 0.013(3) 0.003(3) -0.006(3) -0.010(3) C32 0.013(3) 0.025(4) 0.022(3) 0.007(3) -0.002(3) -0.006(3) C33 0.019(4) 0.019(3) 0.012(3) 0.004(2) -0.001(3) -0.006(3) C34 0.020(4) 0.024(4) 0.015(3) 0.003(3) -0.004(3) -0.012(3) C35 0.012(3) 0.021(4) 0.024(4) -0.001(3) 0.001(3) -0.005(3) C36 0.019(4) 0.026(4) 0.022(4) 0.001(3) -0.001(3) -0.010(3) C37 0.018(4) 0.040(5) 0.034(4) -0.015(3) -0.001(3) -0.002(3) C38 0.014(4) 0.026(4) 0.031(4) -0.009(3) 0.001(3) -0.007(3) C39 0.020(4) 0.024(4) 0.033(4) -0.005(3) 0.002(3) -0.012(3) C40 0.033(4) 0.031(4) 0.027(4) -0.009(3) 0.003(3) -0.018(4) N1 0.015(3) 0.033(3) 0.020(3) -0.005(2) -0.003(2) -0.007(3) N2 0.021(3) 0.031(3) 0.025(3) -0.002(3) -0.001(2) -0.012(3) N3 0.022(3) 0.045(4) 0.038(4) -0.019(3) -0.005(3) -0.001(3) N4 0.014(3) 0.032(3) 0.019(3) 0.001(2) -0.004(2) -0.012(2) N5 0.032(4) 0.073(5) 0.027(3) 0.013(3) -0.008(3) -0.030(4) N6 0.013(3) 0.035(3) 0.020(3) 0.001(2) -0.005(2) -0.007(3) N7 0.012(3) 0.033(3) 0.023(3) 0.000(2) 0.000(2) -0.011(3) N8 0.018(3) 0.038(4) 0.021(3) -0.001(3) -0.004(2) -0.008(3) N9 0.020(4) 0.102(6) 0.027(4) 0.006(4) -0.006(3) -0.032(4) N10 0.014(3) 0.030(3) 0.019(3) -0.001(2) -0.002(2) -0.010(2) N11 0.021(3) 0.046(4) 0.034(4) -0.013(3) -0.004(3) -0.010(3) N12 0.010(3) 0.031(3) 0.020(3) 0.000(2) -0.003(2) -0.006(2) O1 0.035(3) 0.056(4) 0.023(3) -0.002(2) -0.006(2) -0.021(3) O2 0.030(3) 0.055(3) 0.022(3) -0.006(2) 0.007(2) -0.027(3) O3 0.020(3) 0.080(5) 0.059(4) 0.004(3) -0.002(3) -0.024(3) O4 0.025(3) 0.056(4) 0.037(3) -0.006(3) 0.015(2) -0.020(3) O5 0.029(3) 0.060(4) 0.020(3) 0.002(2) -0.006(2) -0.026(3) O6 0.030(3) 0.066(4) 0.013(2) 0.008(2) -0.002(2) -0.029(3) O7 0.011(2) 0.061(4) 0.025(3) -0.004(2) 0.004(2) -0.015(2) O8 0.027(3) 0.093(5) 0.019(3) -0.007(3) 0.000(2) -0.019(3) O9 0.015(3) 0.064(4) 0.027(3) 0.000(2) 0.007(2) -0.016(3) O10 0.024(3) 0.077(4) 0.019(3) -0.006(3) 0.002(2) -0.012(3) O11 0.019(3) 0.052(3) 0.023(3) 0.001(2) -0.004(2) -0.020(2) O12 0.025(3) 0.062(4) 0.007(2) 0.011(2) -0.0060(19) -0.021(3) O13 0.018(3) 0.065(4) 0.054(4) -0.004(3) -0.006(3) -0.018(3) O14 0.026(3) 0.055(4) 0.034(3) -0.004(2) 0.012(2) -0.024(3) O15 0.055(4) 0.084(5) 0.026(3) -0.014(3) 0.003(3) -0.046(4) O16 0.039(3) 0.056(4) 0.017(2) -0.012(2) 0.011(2) -0.027(3) O17 0.049(4) 0.039(3) 0.044(3) -0.006(3) -0.026(3) -0.001(3) O18 0.027(3) 0.040(3) 0.034(3) -0.004(2) 0.002(2) -0.015(2) O19 0.026(3) 0.036(3) 0.071(4) -0.008(3) 0.005(3) -0.018(3) O20 0.045(4) 0.045(3) 0.048(3) -0.007(3) -0.007(3) -0.022(3) O21 0.039(3) 0.034(3) 0.058(4) -0.008(3) -0.001(3) -0.010(3) O22 0.059(4) 0.047(4) 0.030(3) -0.003(3) -0.016(3) -0.007(3) O23 0.034(3) 0.039(3) 0.054(4) -0.009(3) -0.005(3) -0.018(3) O24 0.029(3) 0.036(3) 0.048(3) -0.005(2) 0.016(2) -0.018(3) O25 0.072(5) 0.085(5) 0.063(5) -0.012(4) -0.009(4) -0.019(4) O26 0.060(5) 0.055(5) 0.147(8) -0.024(5) -0.051(5) 0.016(4) O27 0.086(6) 0.094(6) 0.081(5) -0.046(4) 0.038(4) -0.052(5) O28 0.111(8) 0.096(7) 0.118(7) -0.042(6) -0.056(6) 0.054(6) O29 0.008(7) 0.034(8) 0.070(10) 0.002(7) -0.013(6) -0.011(6) O30A 0.025(9) 0.111(15) 0.041(10) -0.012(10) -0.008(7) -0.023(9) O29A 0.077(10) 0.049(8) 0.133(12) 0.012(7) -0.073(9) -0.018(7) O30 0.40(7) 0.95(15) 0.27(5) -0.36(8) 0.20(5) -0.56(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O7 1.986(5) 1_654 ? Zn1 O2 2.035(5) . ? Zn1 N6 2.057(5) 1_554 ? Zn1 O17 2.069(5) . ? Zn1 O18 2.182(5) . ? Zn2 O6 1.979(4) . ? Zn2 O4 1.998(5) . ? Zn2 N2 2.031(6) 1_455 ? Zn2 O20 2.160(5) . ? Zn2 O19 2.162(5) . ? Zn3 O9 1.982(5) . ? Zn3 O16 2.031(4) 1_654 ? Zn3 O22 2.059(5) . ? Zn3 N8 2.071(5) 1_655 ? Zn3 O21 2.110(5) . ? Zn4 O12 1.998(4) . ? Zn4 O14 2.010(5) . ? Zn4 N12 2.035(5) 1_655 ? Zn4 O23 2.141(5) . ? Zn4 O24 2.156(5) . ? C1 C2 1.378(9) . ? C1 C6 1.390(9) . ? C1 H1 0.9300 . ? C2 C3 1.392(9) . ? C2 C9 1.494(9) . ? C3 C4 1.364(9) . ? C3 H3 0.9300 . ? C4 C5 1.391(9) . ? C4 N1 1.440(8) . ? C5 C6 1.396(9) . ? C5 H5 0.9300 . ? C6 C10 1.498(9) . ? C7 N2 1.301(8) . ? C7 N1 1.349(8) . ? C7 H7 0.9300 . ? C8 N3 1.287(9) . ? C8 N1 1.342(9) . ? C8 H8 0.9300 . ? C9 O2 1.256(8) . ? C9 O1 1.260(8) . ? C10 O3 1.228(9) . ? C10 O4 1.256(8) . ? C11 C16 1.378(8) . ? C11 C12 1.397(9) . ? C11 H11 0.9300 . ? C12 C13 1.386(9) . ? C12 C19 1.500(9) . ? C13 C14 1.384(8) . ? C13 H13 0.9300 . ? C14 C15 1.372(9) . ? C14 N4 1.434(8) . ? C15 C16 1.393(9) . ? C15 H15 0.9300 . ? C16 C20 1.513(8) . ? C17 N5 1.299(9) . ? C17 N4 1.353(9) . ? C17 H17 0.9300 . ? C18 N6 1.301(8) . ? C18 N4 1.346(8) . ? C18 H18 0.9300 . ? C19 O5 1.231(8) . ? C19 O6 1.274(8) . ? C20 O8 1.235(8) . ? C20 O7 1.257(8) . ? C21 C22 1.380(9) . ? C21 C26 1.382(9) . ? C21 H21 0.9300 . ? C22 C23 1.400(9) . ? C22 C29 1.501(9) . ? C23 C24 1.368(9) . ? C23 H23 0.9300 . ? C24 C25 1.384(8) . ? C24 N7 1.441(8) . ? C25 C26 1.394(9) . ? C25 H25 0.9300 . ? C26 C30 1.513(8) . ? C27 N8 1.300(8) . ? C27 N7 1.343(8) . ? C27 H27 0.9300 . ? C28 N9 1.299(9) . ? C28 N7 1.341(9) . ? C28 H28 0.9300 . ? C29 O10 1.241(8) . ? C29 O9 1.252(8) . ? C30 O11 1.227(8) . ? C30 O12 1.265(8) . ? C31 C36 1.376(9) . ? C31 C32 1.384(9) . ? C31 H31 0.9300 . ? C32 C33 1.401(9) . ? C32 C39 1.499(9) . ? C33 C34 1.386(9) . ? C33 H33 0.9300 . ? C34 C35 1.369(9) . ? C34 N10 1.454(8) . ? C35 C36 1.397(9) . ? C35 H35 0.9300 . ? C36 C40 1.505(9) . ? C37 N11 1.292(9) . ? C37 N10 1.345(8) . ? C37 H37 0.9300 . ? C38 N12 1.298(8) . ? C38 N10 1.347(8) . ? C38 H38 0.9300 . ? C39 O13 1.233(8) . ? C39 O14 1.262(8) . ? C40 O15 1.229(8) . ? C40 O16 1.275(8) . ? N2 N3 1.361(8) . ? N2 Zn2 2.031(6) 1_655 ? N5 N6 1.384(8) . ? N6 Zn1 2.057(5) 1_556 ? N8 N9 1.376(8) . ? N8 Zn3 2.071(5) 1_455 ? N11 N12 1.365(8) . ? N12 Zn4 2.035(5) 1_455 ? O7 Zn1 1.986(5) 1_456 ? O16 Zn3 2.031(4) 1_456 ? O17 H17A 0.8357 . ? O17 H17B 0.8418 . ? O18 H18A 0.8408 . ? O18 H18B 0.8434 . ? O19 H19A 0.8389 . ? O19 H19B 0.8417 . ? O20 H20A 0.8414 . ? O20 H20B 0.8355 . ? O21 H21A 0.8465 . ? O21 H21B 0.8275 . ? O22 H22A 0.8378 . ? O22 H22B 0.8425 . ? O23 H23A 0.8422 . ? O23 H23B 0.8393 . ? O24 H24A 0.8383 . ? O24 H24B 0.8425 . ? 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 O7 Zn1 O2 118.84(19) 1_654 . ? O7 Zn1 N6 96.4(2) 1_654 1_554 ? O2 Zn1 N6 144.3(2) . 1_554 ? O7 Zn1 O17 93.0(2) 1_654 . ? O2 Zn1 O17 90.0(2) . . ? N6 Zn1 O17 93.9(2) 1_554 . ? O7 Zn1 O18 92.9(2) 1_654 . ? O2 Zn1 O18 87.1(2) . . ? N6 Zn1 O18 85.5(2) 1_554 . ? O17 Zn1 O18 174.1(2) . . ? O6 Zn2 O4 94.3(2) . . ? O6 Zn2 N2 120.9(2) . 1_455 ? O4 Zn2 N2 144.5(2) . 1_455 ? O6 Zn2 O20 90.7(2) . . ? O4 Zn2 O20 86.5(2) . . ? N2 Zn2 O20 88.5(2) 1_455 . ? O6 Zn2 O19 97.2(2) . . ? O4 Zn2 O19 91.0(2) . . ? N2 Zn2 O19 89.1(2) 1_455 . ? O20 Zn2 O19 171.9(2) . . ? O9 Zn3 O16 118.4(2) . 1_654 ? O9 Zn3 O22 93.2(2) . . ? O16 Zn3 O22 87.3(2) 1_654 . ? O9 Zn3 N8 100.7(2) . 1_655 ? O16 Zn3 N8 140.8(2) 1_654 1_655 ? O22 Zn3 N8 92.2(2) . 1_655 ? O9 Zn3 O21 95.0(2) . . ? O16 Zn3 O21 88.9(2) 1_654 . ? O22 Zn3 O21 171.8(2) . . ? N8 Zn3 O21 86.1(2) 1_655 . ? O12 Zn4 O14 92.6(2) . . ? O12 Zn4 N12 120.7(2) . 1_655 ? O14 Zn4 N12 146.4(2) . 1_655 ? O12 Zn4 O23 91.1(2) . . ? O14 Zn4 O23 85.2(2) . . ? N12 Zn4 O23 89.4(2) 1_655 . ? O12 Zn4 O24 96.8(2) . . ? O14 Zn4 O24 91.0(2) . . ? N12 Zn4 O24 89.5(2) 1_655 . ? O23 Zn4 O24 171.4(2) . . ? C2 C1 C6 121.0(6) . . ? C2 C1 H1 119.5 . . ? C6 C1 H1 119.5 . . ? C1 C2 C3 119.6(6) . . ? C1 C2 C9 120.9(6) . . ? C3 C2 C9 119.5(6) . . ? C4 C3 C2 119.2(6) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 122.3(6) . . ? C3 C4 N1 118.9(6) . . ? C5 C4 N1 118.7(6) . . ? C4 C5 C6 118.3(6) . . ? C4 C5 H5 120.9 . . ? C6 C5 H5 120.9 . . ? C1 C6 C5 119.5(6) . . ? C1 C6 C10 120.3(6) . . ? C5 C6 C10 120.2(6) . . ? N2 C7 N1 110.3(6) . . ? N2 C7 H7 124.8 . . ? N1 C7 H7 124.8 . . ? N3 C8 N1 112.1(7) . . ? N3 C8 H8 123.9 . . ? N1 C8 H8 123.9 . . ? O2 C9 O1 121.2(6) . . ? O2 C9 C2 119.6(6) . . ? O1 C9 C2 119.2(6) . . ? O3 C10 O4 122.4(7) . . ? O3 C10 C6 120.5(6) . . ? O4 C10 C6 117.1(6) . . ? C16 C11 C12 121.4(6) . . ? C16 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C13 C12 C11 118.5(6) . . ? C13 C12 C19 120.4(6) . . ? C11 C12 C19 121.1(6) . . ? C14 C13 C12 119.9(6) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C15 C14 C13 121.2(6) . . ? C15 C14 N4 120.9(6) . . ? C13 C14 N4 117.9(5) . . ? C14 C15 C16 119.6(6) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C11 C16 C15 119.2(6) . . ? C11 C16 C20 121.0(6) . . ? C15 C16 C20 119.8(6) . . ? N5 C17 N4 111.1(6) . . ? N5 C17 H17 124.4 . . ? N4 C17 H17 124.4 . . ? N6 C18 N4 110.2(6) . . ? N6 C18 H18 124.9 . . ? N4 C18 H18 124.9 . . ? O5 C19 O6 124.3(6) . . ? O5 C19 C12 120.5(6) . . ? O6 C19 C12 115.2(6) . . ? O8 C20 O7 124.9(6) . . ? O8 C20 C16 118.9(6) . . ? O7 C20 C16 116.1(6) . . ? C22 C21 C26 121.3(6) . . ? C22 C21 H21 119.3 . . ? C26 C21 H21 119.3 . . ? C21 C22 C23 119.6(6) . . ? C21 C22 C29 120.7(6) . . ? C23 C22 C29 119.7(6) . . ? C24 C23 C22 119.0(6) . . ? C24 C23 H23 120.5 . . ? C22 C23 H23 120.5 . . ? C23 C24 C25 121.5(6) . . ? C23 C24 N7 120.3(5) . . ? C25 C24 N7 118.2(6) . . ? C24 C25 C26 119.8(6) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C21 C26 C25 118.7(6) . . ? C21 C26 C30 120.8(6) . . ? C25 C26 C30 120.4(6) . . ? N8 C27 N7 111.6(6) . . ? N8 C27 H27 124.2 . . ? N7 C27 H27 124.2 . . ? N9 C28 N7 111.8(7) . . ? N9 C28 H28 124.1 . . ? N7 C28 H28 124.1 . . ? O10 C29 O9 125.3(6) . . ? O10 C29 C22 119.1(6) . . ? O9 C29 C22 115.6(6) . . ? O11 C30 O12 124.7(6) . . ? O11 C30 C26 120.0(6) . . ? O12 C30 C26 115.2(6) . . ? C36 C31 C32 121.4(6) . . ? C36 C31 H31 119.3 . . ? C32 C31 H31 119.3 . . ? C31 C32 C33 119.3(6) . . ? C31 C32 C39 120.5(6) . . ? C33 C32 C39 120.1(6) . . ? C34 C33 C32 118.7(6) . . ? C34 C33 H33 120.6 . . ? C32 C33 H33 120.6 . . ? C35 C34 C33 121.6(6) . . ? C35 C34 N10 119.4(6) . . ? C33 C34 N10 119.0(5) . . ? C34 C35 C36 119.7(6) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C31 C36 C35 119.2(6) . . ? C31 C36 C40 120.4(6) . . ? C35 C36 C40 120.3(6) . . ? N11 C37 N10 111.6(6) . . ? N11 C37 H37 124.2 . . ? N10 C37 H37 124.2 . . ? N12 C38 N10 109.7(6) . . ? N12 C38 H38 125.2 . . ? N10 C38 H38 125.2 . . ? O13 C39 O14 122.7(7) . . ? O13 C39 C32 119.6(6) . . ? O14 C39 C32 117.7(6) . . ? O15 C40 O16 122.5(6) . . ? O15 C40 C36 119.9(7) . . ? O16 C40 C36 117.6(6) . . ? C8 N1 C7 103.7(6) . . ? C8 N1 C4 128.4(6) . . ? C7 N1 C4 127.8(5) . . ? C7 N2 N3 107.6(6) . . ? C7 N2 Zn2 131.6(5) . 1_655 ? N3 N2 Zn2 120.2(4) . 1_655 ? C8 N3 N2 106.3(6) . . ? C18 N4 C17 104.9(6) . . ? C18 N4 C14 128.7(5) . . ? C17 N4 C14 126.2(6) . . ? C17 N5 N6 106.1(6) . . ? C18 N6 N5 107.7(5) . . ? C18 N6 Zn1 132.6(5) . 1_556 ? N5 N6 Zn1 118.3(4) . 1_556 ? C28 N7 C27 103.7(6) . . ? C28 N7 C24 127.4(6) . . ? C27 N7 C24 128.9(5) . . ? C27 N8 N9 106.5(5) . . ? C27 N8 Zn3 127.8(5) . 1_455 ? N9 N8 Zn3 122.6(4) . 1_455 ? C28 N9 N8 106.3(6) . . ? C37 N10 C38 104.4(5) . . ? C37 N10 C34 127.7(6) . . ? C38 N10 C34 127.8(5) . . ? C37 N11 N12 105.9(5) . . ? C38 N12 N11 108.4(5) . . ? C38 N12 Zn4 131.7(5) . 1_455 ? N11 N12 Zn4 119.9(4) . 1_455 ? C9 O2 Zn1 101.5(4) . . ? C10 O4 Zn2 110.4(5) . . ? C19 O6 Zn2 122.3(4) . . ? C20 O7 Zn1 121.6(4) . 1_456 ? C29 O9 Zn3 127.9(5) . . ? C30 O12 Zn4 123.1(4) . . ? C39 O14 Zn4 107.2(4) . . ? C40 O16 Zn3 107.3(4) . 1_456 ? Zn1 O17 H17A 125.0 . . ? Zn1 O17 H17B 113.8 . . ? H17A O17 H17B 109.8 . . ? Zn1 O18 H18A 109.4 . . ? Zn1 O18 H18B 109.3 . . ? H18A O18 H18B 111.0 . . ? Zn2 O19 H19A 131.8 . . ? Zn2 O19 H19B 118.3 . . ? H19A O19 H19B 109.5 . . ? Zn2 O20 H20A 109.6 . . ? Zn2 O20 H20B 109.0 . . ? H20A O20 H20B 111.7 . . ? Zn3 O21 H21A 135.1 . . ? Zn3 O21 H21B 113.4 . . ? H21A O21 H21B 110.2 . . ? Zn3 O22 H22A 123.7 . . ? Zn3 O22 H22B 125.0 . . ? H22A O22 H22B 109.6 . . ? Zn4 O23 H23A 129.8 . . ? Zn4 O23 H23B 115.9 . . ? H23A O23 H23B 109.4 . . ? Zn4 O24 H24A 126.2 . . ? Zn4 O24 H24B 124.0 . . ? H24A O24 H24B 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 C6 C1 C2 C3 -2.1(10) . . . . ? C6 C1 C2 C9 179.3(6) . . . . ? C1 C2 C3 C4 1.8(9) . . . . ? C9 C2 C3 C4 -179.6(6) . . . . ? C2 C3 C4 C5 0.4(10) . . . . ? C2 C3 C4 N1 -177.4(6) . . . . ? C3 C4 C5 C6 -2.2(10) . . . . ? N1 C4 C5 C6 175.6(6) . . . . ? C2 C1 C6 C5 0.3(10) . . . . ? C2 C1 C6 C10 179.9(6) . . . . ? C4 C5 C6 C1 1.8(10) . . . . ? C4 C5 C6 C10 -177.7(6) . . . . ? C1 C2 C9 O2 175.0(6) . . . . ? C3 C2 C9 O2 -3.6(10) . . . . ? C1 C2 C9 O1 -3.3(10) . . . . ? C3 C2 C9 O1 178.1(6) . . . . ? C1 C6 C10 O3 -21.2(10) . . . . ? C5 C6 C10 O3 158.4(7) . . . . ? C1 C6 C10 O4 160.1(6) . . . . ? C5 C6 C10 O4 -20.4(10) . . . . ? C16 C11 C12 C13 2.6(10) . . . . ? C16 C11 C12 C19 -174.3(6) . . . . ? C11 C12 C13 C14 -3.4(9) . . . . ? C19 C12 C13 C14 173.4(6) . . . . ? C12 C13 C14 C15 2.2(9) . . . . ? C12 C13 C14 N4 -175.5(6) . . . . ? C13 C14 C15 C16 0.1(10) . . . . ? N4 C14 C15 C16 177.7(6) . . . . ? C12 C11 C16 C15 -0.3(10) . . . . ? C12 C11 C16 C20 178.9(6) . . . . ? C14 C15 C16 C11 -1.0(10) . . . . ? C14 C15 C16 C20 179.8(6) . . . . ? C13 C12 C19 O5 166.2(6) . . . . ? C11 C12 C19 O5 -17.0(10) . . . . ? C13 C12 C19 O6 -16.8(9) . . . . ? C11 C12 C19 O6 160.0(6) . . . . ? C11 C16 C20 O8 -178.2(6) . . . . ? C15 C16 C20 O8 1.0(10) . . . . ? C11 C16 C20 O7 -0.3(9) . . . . ? C15 C16 C20 O7 178.9(6) . . . . ? C26 C21 C22 C23 -0.2(10) . . . . ? C26 C21 C22 C29 -178.6(6) . . . . ? C21 C22 C23 C24 2.0(10) . . . . ? C29 C22 C23 C24 -179.6(6) . . . . ? C22 C23 C24 C25 -1.1(10) . . . . ? C22 C23 C24 N7 -178.7(6) . . . . ? C23 C24 C25 C26 -1.5(10) . . . . ? N7 C24 C25 C26 176.2(6) . . . . ? C22 C21 C26 C25 -2.3(10) . . . . ? C22 C21 C26 C30 174.5(6) . . . . ? C24 C25 C26 C21 3.2(9) . . . . ? C24 C25 C26 C30 -173.7(6) . . . . ? C21 C22 C29 O10 177.3(7) . . . . ? C23 C22 C29 O10 -1.1(10) . . . . ? C21 C22 C29 O9 -0.6(10) . . . . ? C23 C22 C29 O9 -178.9(6) . . . . ? C21 C26 C30 O11 14.6(9) . . . . ? C25 C26 C30 O11 -168.6(6) . . . . ? C21 C26 C30 O12 -163.2(6) . . . . ? C25 C26 C30 O12 13.6(9) . . . . ? C36 C31 C32 C33 -0.6(10) . . . . ? C36 C31 C32 C39 177.4(6) . . . . ? C31 C32 C33 C34 -1.7(9) . . . . ? C39 C32 C33 C34 -179.7(6) . . . . ? C32 C33 C34 C35 2.5(10) . . . . ? C32 C33 C34 N10 -175.9(6) . . . . ? C33 C34 C35 C36 -1.0(10) . . . . ? N10 C34 C35 C36 177.3(6) . . . . ? C32 C31 C36 C35 2.1(10) . . . . ? C32 C31 C36 C40 -177.9(6) . . . . ? C34 C35 C36 C31 -1.3(10) . . . . ? C34 C35 C36 C40 178.7(6) . . . . ? C31 C32 C39 O13 22.1(10) . . . . ? C33 C32 C39 O13 -159.8(6) . . . . ? C31 C32 C39 O14 -157.9(6) . . . . ? C33 C32 C39 O14 20.2(10) . . . . ? C31 C36 C40 O15 10.2(11) . . . . ? C35 C36 C40 O15 -169.8(7) . . . . ? C31 C36 C40 O16 -171.7(7) . . . . ? C35 C36 C40 O16 8.3(10) . . . . ? N3 C8 N1 C7 -0.9(9) . . . . ? N3 C8 N1 C4 -177.6(7) . . . . ? N2 C7 N1 C8 1.0(8) . . . . ? N2 C7 N1 C4 177.7(6) . . . . ? C3 C4 N1 C8 137.5(8) . . . . ? C5 C4 N1 C8 -40.4(10) . . . . ? C3 C4 N1 C7 -38.5(10) . . . . ? C5 C4 N1 C7 143.6(7) . . . . ? N1 C7 N2 N3 -0.7(8) . . . . ? N1 C7 N2 Zn2 170.4(5) . . . 1_655 ? N1 C8 N3 N2 0.5(9) . . . . ? C7 N2 N3 C8 0.2(8) . . . . ? Zn2 N2 N3 C8 -172.2(5) 1_655 . . . ? N6 C18 N4 C17 -0.9(8) . . . . ? N6 C18 N4 C14 -175.4(6) . . . . ? N5 C17 N4 C18 1.0(9) . . . . ? N5 C17 N4 C14 175.6(7) . . . . ? C15 C14 N4 C18 26.9(10) . . . . ? C13 C14 N4 C18 -155.4(7) . . . . ? C15 C14 N4 C17 -146.5(8) . . . . ? C13 C14 N4 C17 31.1(10) . . . . ? N4 C17 N5 N6 -0.7(10) . . . . ? N4 C18 N6 N5 0.5(8) . . . . ? N4 C18 N6 Zn1 166.7(5) . . . 1_556 ? C17 N5 N6 C18 0.1(9) . . . . ? C17 N5 N6 Zn1 -168.4(6) . . . 1_556 ? N9 C28 N7 C27 -0.1(10) . . . . ? N9 C28 N7 C24 -179.8(7) . . . . ? N8 C27 N7 C28 -1.1(8) . . . . ? N8 C27 N7 C24 178.6(6) . . . . ? C23 C24 N7 C28 163.6(8) . . . . ? C25 C24 N7 C28 -14.1(11) . . . . ? C23 C24 N7 C27 -16.0(10) . . . . ? C25 C24 N7 C27 166.3(6) . . . . ? N7 C27 N8 N9 1.8(8) . . . . ? N7 C27 N8 Zn3 -158.6(5) . . . 1_455 ? N7 C28 N9 N8 1.1(11) . . . . ? C27 N8 N9 C28 -1.8(9) . . . . ? Zn3 N8 N9 C28 159.9(6) 1_455 . . . ? N11 C37 N10 C38 0.2(9) . . . . ? N11 C37 N10 C34 177.5(6) . . . . ? N12 C38 N10 C37 -0.8(8) . . . . ? N12 C38 N10 C34 -178.0(6) . . . . ? C35 C34 N10 C37 -131.0(7) . . . . ? C33 C34 N10 C37 47.4(10) . . . . ? C35 C34 N10 C38 45.6(10) . . . . ? C33 C34 N10 C38 -136.0(7) . . . . ? N10 C37 N11 N12 0.4(9) . . . . ? N10 C38 N12 N11 1.1(8) . . . . ? N10 C38 N12 Zn4 -175.2(4) . . . 1_455 ? C37 N11 N12 C38 -0.9(8) . . . . ? C37 N11 N12 Zn4 175.9(5) . . . 1_455 ? O1 C9 O2 Zn1 4.8(8) . . . . ? C2 C9 O2 Zn1 -173.5(5) . . . . ? O7 Zn1 O2 C9 175.3(4) 1_654 . . . ? N6 Zn1 O2 C9 5.4(7) 1_554 . . . ? O17 Zn1 O2 C9 -91.3(5) . . . . ? O18 Zn1 O2 C9 83.6(5) . . . . ? O3 C10 O4 Zn2 1.0(9) . . . . ? C6 C10 O4 Zn2 179.7(5) . . . . ? O6 Zn2 O4 C10 177.6(5) . . . . ? N2 Zn2 O4 C10 -9.5(7) 1_455 . . . ? O20 Zn2 O4 C10 -91.9(5) . . . . ? O19 Zn2 O4 C10 80.3(5) . . . . ? O5 C19 O6 Zn2 10.0(10) . . . . ? C12 C19 O6 Zn2 -166.9(4) . . . . ? O4 Zn2 O6 C19 -168.0(6) . . . . ? N2 Zn2 O6 C19 16.8(6) 1_455 . . . ? O20 Zn2 O6 C19 105.4(6) . . . . ? O19 Zn2 O6 C19 -76.5(6) . . . . ? O8 C20 O7 Zn1 -14.4(10) . . . 1_456 ? C16 C20 O7 Zn1 167.9(4) . . . 1_456 ? O10 C29 O9 Zn3 20.6(11) . . . . ? C22 C29 O9 Zn3 -161.7(5) . . . . ? O16 Zn3 O9 C29 -21.3(7) 1_654 . . . ? O22 Zn3 O9 C29 67.3(6) . . . . ? N8 Zn3 O9 C29 160.2(6) 1_655 . . . ? O21 Zn3 O9 C29 -112.8(6) . . . . ? O11 C30 O12 Zn4 -12.0(10) . . . . ? C26 C30 O12 Zn4 165.6(4) . . . . ? O14 Zn4 O12 C30 175.3(5) . . . . ? N12 Zn4 O12 C30 -9.5(6) 1_655 . . . ? O23 Zn4 O12 C30 -99.5(6) . . . . ? O24 Zn4 O12 C30 84.0(5) . . . . ? O13 C39 O14 Zn4 1.8(8) . . . . ? C32 C39 O14 Zn4 -178.1(5) . . . . ? O12 Zn4 O14 C39 -179.3(5) . . . . ? N12 Zn4 O14 C39 8.1(7) 1_655 . . . ? O23 Zn4 O14 C39 89.8(5) . . . . ? O24 Zn4 O14 C39 -82.4(5) . . . . ? O15 C40 O16 Zn3 -6.3(9) . . . 1_456 ? C36 C40 O16 Zn3 175.7(5) . . . 1_456 ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.132 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.141 data_2 _database_code_depnum_ccdc_archive 'CCDC 840669' #TrackingRef '- sunwy.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C10 H7 N3 O5 Zn), 3(H2 O)' _chemical_formula_sum 'C20 H20 N6 O13 Zn2' _chemical_formula_weight 683.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.592(4) _cell_length_b 7.4868(12) _cell_length_c 17.275(3) _cell_angle_alpha 90.00 _cell_angle_beta 123.440(6) _cell_angle_gamma 90.00 _cell_volume 2222.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3950 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 28.39 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.042 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 2.250 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6142 _exptl_absorpt_correction_T_max 0.6875 _exptl_absorpt_process_details 'SADBAS (Bruker,2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5256 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0442 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1952 _reflns_number_gt 1802 _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. ; _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^)+(0.0571P)^2^+1.7553P] 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 1952 _refine_ls_number_parameters 186 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0949 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.111 _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 1.008639(17) 0.73793(4) 0.495581(19) 0.01922(17) Uani 1 1 d . . . C1 C 0.73574(14) 0.9839(3) 0.45322(18) 0.0178(5) Uani 1 1 d . . . H1 H 0.7023 0.9818 0.3889 0.021 Uiso 1 1 calc R . . C2 C 0.81114(13) 0.9175(3) 0.49535(16) 0.0168(5) Uani 1 1 d . . . C3 C 0.86071(14) 0.9210(3) 0.59080(17) 0.0187(5) Uani 1 1 d . . . H3 H 0.9111 0.8768 0.6198 0.022 Uiso 1 1 calc R . . C4 C 0.83431(14) 0.9912(3) 0.64246(17) 0.0174(5) Uani 1 1 d . . . C5 C 0.76043(14) 1.0578(4) 0.60222(16) 0.0188(5) Uani 1 1 d . . . H5 H 0.7443 1.1054 0.6387 0.023 Uiso 1 1 calc R . . C6 C 0.71006(14) 1.0533(3) 0.50634(17) 0.0181(5) Uani 1 1 d . . . C7 C 0.88997(14) 0.8655(3) 0.80101(17) 0.0214(6) Uani 1 1 d . . . H7 H 0.8615 0.7599 0.7829 0.026 Uiso 1 1 calc R . . C8 C 0.93491(14) 1.1201(4) 0.79709(17) 0.0203(5) Uani 1 1 d . . . H8 H 0.9440 1.2252 0.7759 0.024 Uiso 1 1 calc R . . C9 C 0.83952(14) 0.8367(3) 0.43918(17) 0.0196(6) Uani 1 1 d . . . C10 C 0.62843(14) 1.1183(3) 0.46340(17) 0.0208(5) Uani 1 1 d . . . N1 N 0.88513(12) 0.9919(3) 0.74228(15) 0.0175(5) Uani 1 1 d . . . N2 N 0.94027(12) 0.9126(3) 0.88673(14) 0.0193(5) Uani 1 1 d . . . N3 N 0.96876(11) 1.0770(3) 0.88425(14) 0.0191(5) Uani 1 1 d . . . O1 O 0.90488(12) 0.7604(2) 0.48492(15) 0.0239(5) Uani 1 1 d . . . O2 O 0.79683(10) 0.8459(3) 0.35248(12) 0.0270(4) Uani 1 1 d . . . O3 O 0.61303(10) 1.1844(3) 0.51897(12) 0.0244(4) Uani 1 1 d . . . O4 O 0.58049(11) 1.0999(3) 0.37815(13) 0.0357(5) Uani 1 1 d . . . O5 O 0.96426(11) 0.4963(2) 0.40581(13) 0.0223(4) Uani 1 1 d D . . H5A H 0.9169 0.5087 0.3633 0.027 Uiso 1 1 d RD . . H5B H 0.9883 0.4973 0.3826 0.027 Uiso 1 1 d RD . . O6 O 0.82084(10) 0.5716(3) 0.26938(13) 0.0325(5) Uani 1 1 d D . . H6A H 0.7798 0.5138 0.2307 0.039 Uiso 1 1 d RD . . H6B H 0.8101 0.6643 0.2896 0.039 Uiso 1 1 d RD . . O7 O 0.5000 0.8391(6) 0.2500 0.0751(13) Uani 1 2 d SDU . . H7A H 0.5292 0.9058 0.2964 0.090 Uiso 1 1 d RD . . 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 0.0171(2) 0.0256(2) 0.0142(2) -0.00063(10) 0.00813(18) 0.00305(10) C1 0.0179(12) 0.0242(13) 0.0100(13) 0.0009(9) 0.0069(11) 0.0012(10) C2 0.0178(12) 0.0204(13) 0.0158(12) -0.0005(10) 0.0115(10) -0.0006(9) C3 0.0157(11) 0.0245(13) 0.0159(12) 0.0016(10) 0.0087(10) 0.0015(10) C4 0.0184(12) 0.0217(13) 0.0102(12) -0.0003(9) 0.0067(11) -0.0009(9) C5 0.0209(12) 0.0254(13) 0.0127(12) -0.0013(10) 0.0109(10) 0.0012(10) C6 0.0177(12) 0.0199(12) 0.0187(13) 0.0001(10) 0.0111(11) -0.0007(10) C7 0.0220(13) 0.0242(13) 0.0148(13) 0.0008(10) 0.0080(11) -0.0006(10) C8 0.0227(13) 0.0243(13) 0.0144(12) 0.0003(10) 0.0105(11) -0.0027(10) C9 0.0217(13) 0.0227(14) 0.0189(13) -0.0011(10) 0.0140(11) -0.0009(10) C10 0.0187(12) 0.0243(13) 0.0188(13) -0.0007(11) 0.0101(11) 0.0029(10) N1 0.0179(10) 0.0237(12) 0.0098(11) -0.0006(8) 0.0068(9) 0.0010(8) N2 0.0194(10) 0.0232(12) 0.0136(10) 0.0017(9) 0.0080(9) -0.0013(9) N3 0.0195(11) 0.0230(12) 0.0128(10) -0.0009(9) 0.0076(9) -0.0041(9) O1 0.0184(11) 0.0349(12) 0.0222(11) 0.0029(7) 0.0136(9) 0.0074(7) O2 0.0290(10) 0.0387(12) 0.0144(9) -0.0011(8) 0.0126(8) 0.0077(8) O3 0.0166(9) 0.0372(11) 0.0191(10) -0.0033(9) 0.0097(8) 0.0044(8) O4 0.0220(10) 0.0611(15) 0.0166(10) -0.0040(10) 0.0060(8) 0.0115(10) O5 0.0163(8) 0.0348(12) 0.0163(10) -0.0012(7) 0.0093(8) 0.0028(7) O6 0.0229(10) 0.0429(12) 0.0240(10) -0.0121(9) 0.0081(8) 0.0005(9) O7 0.065(2) 0.057(2) 0.063(2) 0.000 0.0096(19) 0.000 _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 O3 1.9968(18) 3_545 ? Zn1 O1 2.048(2) . ? Zn1 N3 2.134(2) 6_575 ? Zn1 N2 2.143(2) 2_756 ? Zn1 O5 2.2252(18) . ? Zn1 O5 2.2890(18) 5_766 ? C1 C6 1.388(3) . ? C1 C2 1.394(3) . ? C1 H1 0.9300 . ? C2 C3 1.381(3) . ? C2 C9 1.508(3) . ? C3 C4 1.379(3) . ? C3 H3 0.9300 . ? C4 C5 1.371(3) . ? C4 N1 1.442(3) . ? C5 C6 1.388(3) . ? C5 H5 0.9300 . ? C6 C10 1.496(3) . ? C7 N2 1.304(3) . ? C7 N1 1.350(3) . ? C7 H7 0.9300 . ? C8 N3 1.304(3) . ? C8 N1 1.341(3) . ? C8 H8 0.9300 . ? C9 O2 1.253(3) . ? C9 O1 1.261(3) . ? C10 O4 1.249(3) . ? C10 O3 1.266(3) . ? N2 N3 1.374(3) . ? N2 Zn1 2.143(2) 2_756 ? N3 Zn1 2.134(2) 6_576 ? O3 Zn1 1.9968(18) 3_455 ? O5 Zn1 2.2890(18) 5_766 ? O5 H5A 0.8430 . ? O5 H5B 0.7902 . ? O6 H6A 0.8523 . ? O6 H6B 0.8583 . ? O7 H7A 0.8500 . ? 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 O3 Zn1 O1 171.17(8) 3_545 . ? O3 Zn1 N3 98.60(8) 3_545 6_575 ? O1 Zn1 N3 90.08(8) . 6_575 ? O3 Zn1 N2 91.12(8) 3_545 2_756 ? O1 Zn1 N2 88.72(8) . 2_756 ? N3 Zn1 N2 101.68(9) 6_575 2_756 ? O3 Zn1 O5 87.75(8) 3_545 . ? O1 Zn1 O5 89.80(7) . . ? N3 Zn1 O5 95.38(7) 6_575 . ? N2 Zn1 O5 162.88(8) 2_756 . ? O3 Zn1 O5 84.37(7) 3_545 5_766 ? O1 Zn1 O5 86.80(7) . 5_766 ? N3 Zn1 O5 169.46(7) 6_575 5_766 ? N2 Zn1 O5 88.32(7) 2_756 5_766 ? O5 Zn1 O5 74.57(8) . 5_766 ? C6 C1 C2 120.6(2) . . ? C6 C1 H1 119.7 . . ? C2 C1 H1 119.7 . . ? C3 C2 C1 119.6(2) . . ? C3 C2 C9 118.9(2) . . ? C1 C2 C9 121.5(2) . . ? C4 C3 C2 119.0(2) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C5 C4 C3 122.2(2) . . ? C5 C4 N1 118.4(2) . . ? C3 C4 N1 119.3(2) . . ? C4 C5 C6 119.1(2) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C1 C6 C5 119.5(2) . . ? C1 C6 C10 121.8(2) . . ? C5 C6 C10 118.7(2) . . ? N2 C7 N1 110.3(2) . . ? N2 C7 H7 124.8 . . ? N1 C7 H7 124.8 . . ? N3 C8 N1 110.6(2) . . ? N3 C8 H8 124.7 . . ? N1 C8 H8 124.7 . . ? O2 C9 O1 125.3(2) . . ? O2 C9 C2 118.8(2) . . ? O1 C9 C2 115.9(2) . . ? O4 C10 O3 124.9(2) . . ? O4 C10 C6 119.4(2) . . ? O3 C10 C6 115.7(2) . . ? C8 N1 C7 105.1(2) . . ? C8 N1 C4 128.0(2) . . ? C7 N1 C4 126.9(2) . . ? C7 N2 N3 107.02(19) . . ? C7 N2 Zn1 125.43(18) . 2_756 ? N3 N2 Zn1 125.54(14) . 2_756 ? C8 N3 N2 106.97(19) . . ? C8 N3 Zn1 125.12(19) . 6_576 ? N2 N3 Zn1 120.83(14) . 6_576 ? C9 O1 Zn1 142.55(18) . . ? C10 O3 Zn1 128.07(16) . 3_455 ? Zn1 O5 Zn1 105.43(8) . 5_766 ? Zn1 O5 H5A 110.6 . . ? Zn1 O5 H5A 115.1 5_766 . ? Zn1 O5 H5B 102.4 . . ? Zn1 O5 H5B 114.9 5_766 . ? H5A O5 H5B 107.7 . . ? H6A O6 H6B 111.3 . . ? 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 C6 C1 C2 C3 -0.1(4) . . . . ? C6 C1 C2 C9 178.2(2) . . . . ? C1 C2 C3 C4 -0.2(4) . . . . ? C9 C2 C3 C4 -178.6(2) . . . . ? C2 C3 C4 C5 -0.1(4) . . . . ? C2 C3 C4 N1 178.7(2) . . . . ? C3 C4 C5 C6 0.6(4) . . . . ? N1 C4 C5 C6 -178.1(2) . . . . ? C2 C1 C6 C5 0.6(4) . . . . ? C2 C1 C6 C10 -177.3(2) . . . . ? C4 C5 C6 C1 -0.9(4) . . . . ? C4 C5 C6 C10 177.1(2) . . . . ? C3 C2 C9 O2 -174.5(2) . . . . ? C1 C2 C9 O2 7.1(4) . . . . ? C3 C2 C9 O1 7.2(3) . . . . ? C1 C2 C9 O1 -171.2(2) . . . . ? C1 C6 C10 O4 4.5(4) . . . . ? C5 C6 C10 O4 -173.5(3) . . . . ? C1 C6 C10 O3 -177.6(2) . . . . ? C5 C6 C10 O3 4.5(4) . . . . ? N3 C8 N1 C7 0.1(3) . . . . ? N3 C8 N1 C4 177.3(2) . . . . ? N2 C7 N1 C8 -0.6(3) . . . . ? N2 C7 N1 C4 -177.9(2) . . . . ? C5 C4 N1 C8 -90.6(3) . . . . ? C3 C4 N1 C8 90.6(3) . . . . ? C5 C4 N1 C7 86.1(3) . . . . ? C3 C4 N1 C7 -92.7(3) . . . . ? N1 C7 N2 N3 0.8(3) . . . . ? N1 C7 N2 Zn1 -163.73(16) . . . 2_756 ? N1 C8 N3 N2 0.4(3) . . . . ? N1 C8 N3 Zn1 -150.04(17) . . . 6_576 ? C7 N2 N3 C8 -0.7(3) . . . . ? Zn1 N2 N3 C8 163.78(17) 2_756 . . . ? C7 N2 N3 Zn1 151.23(17) . . . 6_576 ? Zn1 N2 N3 Zn1 -44.3(2) 2_756 . . 6_576 ? O2 C9 O1 Zn1 47.3(4) . . . . ? C2 C9 O1 Zn1 -134.5(2) . . . . ? N3 Zn1 O1 C9 0.8(3) 6_575 . . . ? N2 Zn1 O1 C9 102.5(3) 2_756 . . . ? O5 Zn1 O1 C9 -94.5(3) . . . . ? O5 Zn1 O1 C9 -169.1(3) 5_766 . . . ? O4 C10 O3 Zn1 11.8(4) . . . 3_455 ? C6 C10 O3 Zn1 -165.99(17) . . . 3_455 ? O3 Zn1 O5 Zn1 84.78(8) 3_545 . . 5_766 ? O1 Zn1 O5 Zn1 -86.74(8) . . . 5_766 ? N3 Zn1 O5 Zn1 -176.80(7) 6_575 . . 5_766 ? N2 Zn1 O5 Zn1 -1.7(3) 2_756 . . 5_766 ? O5 Zn1 O5 Zn1 0.0 5_766 . . 5_766 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.537 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.092 data_3 _database_code_depnum_ccdc_archive 'CCDC 840670' #TrackingRef '- sunwy.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H7 N3 O5 Zn' _chemical_formula_sum 'C10 H7 N3 O5 Zn' _chemical_formula_weight 314.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' _symmetry_space_group_name_Hall '-P 2ybc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.3253(18) _cell_length_b 10.6116(17) _cell_length_c 11.0121(19) _cell_angle_alpha 90.00 _cell_angle_beta 115.701(3) _cell_angle_gamma 90.00 _cell_volume 1087.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2152 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 27.86 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.922 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 632 _exptl_absorpt_coefficient_mu 2.281 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5676 _exptl_absorpt_correction_T_max 0.6337 _exptl_absorpt_process_details 'SADBAS (Bruker,2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5303 _diffrn_reflns_av_R_equivalents 0.0579 _diffrn_reflns_av_sigmaI/netI 0.0521 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 25.01 _reflns_number_total 1917 _reflns_number_gt 1668 _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. ; _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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1917 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0967 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.80018(4) 0.61056(3) 1.17869(3) 0.02319(17) Uani 1 1 d . . . C1 C 0.3743(4) 0.9004(3) 1.0738(3) 0.0218(8) Uani 1 1 d . . . H1 H 0.4087 0.8979 1.1670 0.026 Uiso 1 1 calc R . . C2 C 0.4456(3) 0.8322(3) 1.0139(3) 0.0224(7) Uani 1 1 d . . . C3 C 0.3960(4) 0.8368(3) 0.8739(3) 0.0237(8) Uani 1 1 d . . . H3 H 0.4427 0.7927 0.8315 0.028 Uiso 1 1 calc R . . C4 C 0.2765(4) 0.9081(3) 0.8009(3) 0.0220(8) Uani 1 1 d . . . C5 C 0.2044(4) 0.9754(3) 0.8598(3) 0.0214(7) Uani 1 1 d . . . C6 C 0.2542(4) 0.9716(3) 0.9997(3) 0.0199(7) Uani 1 1 d . . . C7 C 0.1525(4) 0.8280(3) 0.5617(3) 0.0243(8) Uani 1 1 d . . . H7 H 0.1288 0.7482 0.5808 0.029 Uiso 1 1 calc R . . H5 H 0.1237 1.0232 0.8072 0.029 Uiso 1 1 d R . . C8 C 0.2360(4) 1.0162(3) 0.5863(3) 0.0287(8) Uani 1 1 d . . . H8 H 0.2810 1.0917 0.6244 0.034 Uiso 1 1 calc R . . C9 C 0.5747(4) 0.7557(3) 1.0983(4) 0.0278(8) Uani 1 1 d . . . C10 C 0.1788(4) 1.0431(3) 1.0673(3) 0.0222(8) Uani 1 1 d . . . N1 N 0.2240(3) 0.9161(2) 0.6551(2) 0.0203(6) Uani 1 1 d . . . N2 N 0.1212(3) 0.8696(2) 0.4417(3) 0.0252(7) Uani 1 1 d . . . N3 N 0.1744(3) 0.9909(2) 0.4565(3) 0.0251(7) Uani 1 1 d . . . O1 O 0.6254(3) 0.7601(2) 1.2222(2) 0.0406(7) Uani 1 1 d . . . O2 O 0.6291(3) 0.6889(2) 1.0367(2) 0.0371(7) Uani 1 1 d . . . O3 O 0.2057(3) 1.0026(2) 1.1857(2) 0.0261(6) Uani 1 1 d . . . O4 O 0.0997(3) 1.1325(2) 1.0120(2) 0.0278(6) Uani 1 1 d . . . O5 O 0.9539(3) 0.7333(2) 1.2074(2) 0.0288(6) Uani 1 1 d . . . H5A H 1.0046 0.7762 1.2771 0.035 Uiso 1 1 d R . . H5B H 0.9378 0.7779 1.1382 0.035 Uiso 1 1 d 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 0.0323(3) 0.0238(3) 0.0141(2) 0.00193(15) 0.01066(19) 0.00272(17) C1 0.0294(19) 0.0226(17) 0.0133(16) -0.0004(13) 0.0090(14) -0.0025(14) C2 0.0257(18) 0.0215(16) 0.0187(16) -0.0008(14) 0.0084(14) -0.0015(14) C3 0.0311(19) 0.0221(17) 0.0196(17) -0.0035(14) 0.0125(15) 0.0015(15) C4 0.034(2) 0.0201(16) 0.0117(16) -0.0016(13) 0.0091(15) -0.0035(15) C5 0.0275(18) 0.0188(16) 0.0176(16) 0.0017(13) 0.0095(14) 0.0017(14) C6 0.0287(18) 0.0185(15) 0.0151(16) 0.0004(13) 0.0119(14) -0.0019(14) C7 0.035(2) 0.0216(17) 0.0188(17) -0.0019(14) 0.0144(15) -0.0055(15) C8 0.046(2) 0.0208(17) 0.0193(17) -0.0035(14) 0.0143(17) -0.0069(16) C9 0.030(2) 0.0226(18) 0.029(2) 0.0017(15) 0.0118(16) -0.0005(15) C10 0.0273(19) 0.0231(17) 0.0160(16) -0.0023(14) 0.0094(14) -0.0057(15) N1 0.0300(16) 0.0219(14) 0.0098(13) 0.0001(11) 0.0093(12) 0.0007(12) N2 0.0336(17) 0.0256(15) 0.0172(15) -0.0041(12) 0.0116(13) -0.0067(13) N3 0.0389(18) 0.0235(15) 0.0135(13) -0.0013(11) 0.0119(13) -0.0051(13) O1 0.0497(17) 0.0426(16) 0.0163(13) 0.0006(11) 0.0020(12) 0.0142(13) O2 0.0421(16) 0.0452(16) 0.0238(13) 0.0031(12) 0.0141(12) 0.0197(13) O3 0.0437(15) 0.0240(12) 0.0144(11) -0.0003(9) 0.0162(11) 0.0029(11) O4 0.0367(14) 0.0288(13) 0.0206(12) 0.0036(10) 0.0149(11) 0.0100(11) O5 0.0395(15) 0.0263(12) 0.0173(12) -0.0006(10) 0.0093(11) -0.0054(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O3 1.903(2) 2_647 ? Zn1 O2 1.965(2) . ? Zn1 O5 1.970(2) . ? Zn1 N3 2.058(3) 2_646 ? C1 C6 1.378(5) . ? C1 C2 1.386(5) . ? C1 H1 0.9300 . ? C2 C3 1.398(5) . ? C2 C9 1.492(5) . ? C3 C4 1.371(5) . ? C3 H3 0.9300 . ? C4 C5 1.379(5) . ? C4 N1 1.457(4) . ? C5 C6 1.397(4) . ? C5 H5 0.9323 . ? C6 C10 1.496(5) . ? C7 N2 1.295(4) . ? C7 N1 1.349(4) . ? C7 H7 0.9300 . ? C8 N3 1.315(4) . ? C8 N1 1.342(4) . ? C8 H8 0.9300 . ? C9 O1 1.232(4) . ? C9 O2 1.269(4) . ? C10 O4 1.227(4) . ? C10 O3 1.284(4) . ? N2 N3 1.381(3) . ? N3 Zn1 2.058(3) 2_656 ? O3 Zn1 1.903(2) 2_657 ? O5 H5A 0.8500 . ? O5 H5B 0.8500 . ? 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 O3 Zn1 O2 123.72(12) 2_647 . ? O3 Zn1 O5 124.72(10) 2_647 . ? O2 Zn1 O5 103.40(11) . . ? O3 Zn1 N3 104.70(11) 2_647 2_646 ? O2 Zn1 N3 92.17(10) . 2_646 ? O5 Zn1 N3 100.22(11) . 2_646 ? C6 C1 C2 122.1(3) . . ? C6 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C1 C2 C3 119.3(3) . . ? C1 C2 C9 120.2(3) . . ? C3 C2 C9 120.5(3) . . ? C4 C3 C2 118.1(3) . . ? C4 C3 H3 120.9 . . ? C2 C3 H3 120.9 . . ? C3 C4 C5 122.8(3) . . ? C3 C4 N1 119.2(3) . . ? C5 C4 N1 118.0(3) . . ? C4 C5 C6 119.2(3) . . ? C4 C5 H5 120.6 . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 118.4(3) . . ? C1 C6 C10 120.8(3) . . ? C5 C6 C10 120.8(3) . . ? N2 C7 N1 110.7(3) . . ? N2 C7 H7 124.6 . . ? N1 C7 H7 124.6 . . ? N3 C8 N1 109.4(3) . . ? N3 C8 H8 125.3 . . ? N1 C8 H8 125.3 . . ? O1 C9 O2 122.6(3) . . ? O1 C9 C2 120.3(3) . . ? O2 C9 C2 117.0(3) . . ? O4 C10 O3 124.5(3) . . ? O4 C10 C6 121.5(3) . . ? O3 C10 C6 113.9(3) . . ? C8 N1 C7 105.8(3) . . ? C8 N1 C4 125.9(3) . . ? C7 N1 C4 128.3(3) . . ? C7 N2 N3 106.7(3) . . ? C8 N3 N2 107.4(3) . . ? C8 N3 Zn1 120.4(2) . 2_656 ? N2 N3 Zn1 131.1(2) . 2_656 ? C9 O2 Zn1 105.3(2) . . ? C10 O3 Zn1 121.9(2) . 2_657 ? Zn1 O5 H5A 129.6 . . ? Zn1 O5 H5B 113.2 . . ? H5A O5 H5B 108.4 . . ? 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 C6 C1 C2 C3 1.0(5) . . . . ? C6 C1 C2 C9 -179.6(3) . . . . ? C1 C2 C3 C4 -0.8(5) . . . . ? C9 C2 C3 C4 179.8(3) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C2 C3 C4 N1 179.0(3) . . . . ? C3 C4 C5 C6 0.1(5) . . . . ? N1 C4 C5 C6 -178.7(3) . . . . ? C2 C1 C6 C5 -0.5(5) . . . . ? C2 C1 C6 C10 179.4(3) . . . . ? C4 C5 C6 C1 0.0(5) . . . . ? C4 C5 C6 C10 -179.9(3) . . . . ? C1 C2 C9 O1 -5.5(5) . . . . ? C3 C2 C9 O1 173.9(3) . . . . ? C1 C2 C9 O2 175.4(3) . . . . ? C3 C2 C9 O2 -5.2(5) . . . . ? C1 C6 C10 O4 159.3(3) . . . . ? C5 C6 C10 O4 -20.8(5) . . . . ? C1 C6 C10 O3 -20.3(4) . . . . ? C5 C6 C10 O3 159.6(3) . . . . ? N3 C8 N1 C7 0.2(4) . . . . ? N3 C8 N1 C4 -178.9(3) . . . . ? N2 C7 N1 C8 -0.1(4) . . . . ? N2 C7 N1 C4 179.0(3) . . . . ? C3 C4 N1 C8 -106.6(4) . . . . ? C5 C4 N1 C8 72.2(5) . . . . ? C3 C4 N1 C7 74.6(5) . . . . ? C5 C4 N1 C7 -106.6(4) . . . . ? N1 C7 N2 N3 -0.1(4) . . . . ? N1 C8 N3 N2 -0.3(4) . . . . ? N1 C8 N3 Zn1 -170.0(2) . . . 2_656 ? C7 N2 N3 C8 0.2(4) . . . . ? C7 N2 N3 Zn1 168.4(3) . . . 2_656 ? O1 C9 O2 Zn1 -2.1(4) . . . . ? C2 C9 O2 Zn1 177.0(2) . . . . ? O3 Zn1 O2 C9 59.9(3) 2_647 . . . ? O5 Zn1 O2 C9 -89.7(2) . . . . ? N3 Zn1 O2 C9 169.2(2) 2_646 . . . ? O4 C10 O3 Zn1 -28.1(5) . . . 2_657 ? C6 C10 O3 Zn1 151.4(2) . . . 2_657 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.745 _refine_diff_density_min -0.461 _refine_diff_density_rms 0.111 data_4 _database_code_depnum_ccdc_archive 'CCDC 840671' #TrackingRef '- sunwy.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H7 N3 O5 Zn' _chemical_formula_sum 'C10 H7 N3 O5 Zn' _chemical_formula_weight 314.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'Cc ' _symmetry_space_group_name_Hall 'C -2yc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 11.1185(16) _cell_length_b 10.5990(15) _cell_length_c 9.7609(13) _cell_angle_alpha 90.00 _cell_angle_beta 116.445(2) _cell_angle_gamma 90.00 _cell_volume 1029.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2525 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 28.35 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.029 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 632 _exptl_absorpt_coefficient_mu 2.408 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5520 _exptl_absorpt_correction_T_max 0.6194 _exptl_absorpt_process_details 'SADBAS (Bruker,2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2480 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1559 _reflns_number_gt 1545 _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. ; _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^)+(0.0756P)^2^+0.5103P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.003(15) _refine_ls_number_reflns 1559 _refine_ls_number_parameters 172 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0938 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.17631(3) 0.56469(4) 0.23244(3) 0.01976(19) Uani 1 1 d . . . C1 C 0.1689(5) 0.6413(4) -0.0041(5) 0.0171(10) Uani 1 1 d . . . H1 H 0.1031 0.6474 -0.1048 0.021 Uiso 1 1 calc R . . C2 C 0.1366(4) 0.5942(4) 0.1069(6) 0.0152(9) Uani 1 1 d . . . C3 C 0.2356(5) 0.5835(4) 0.2574(6) 0.0182(10) Uani 1 1 d . . . H3 H 0.2143 0.5529 0.3333 0.022 Uiso 1 1 calc R . . C4 C 0.3649(4) 0.6187(4) 0.2922(5) 0.0173(9) Uani 1 1 d . . . C5 C 0.3995(5) 0.6654(4) 0.1825(5) 0.0197(10) Uani 1 1 d . . . H5 H 0.4881 0.6867 0.2080 0.024 Uiso 1 1 calc R . . C6 C 0.3006(5) 0.6801(4) 0.0341(5) 0.0191(10) Uani 1 1 d . . . C7 C 0.5917(5) 0.5548(4) 0.4792(6) 0.0190(10) Uani 1 1 d . . . H7 H 0.6195 0.5274 0.4073 0.023 Uiso 1 1 calc R . . C8 C 0.4726(5) 0.6297(5) 0.5820(5) 0.0222(10) Uani 1 1 d . . . H8 H 0.4013 0.6642 0.5948 0.027 Uiso 1 1 calc R . . C9 C -0.0075(5) 0.5586(4) 0.0695(6) 0.0174(11) Uani 1 1 d . . . C10 C 0.3374(5) 0.7483(4) -0.0769(6) 0.0215(10) Uani 1 1 d . . . N1 N 0.4697(4) 0.6029(4) 0.4453(5) 0.0187(9) Uani 1 1 d . . . N2 N 0.6647(4) 0.5518(3) 0.6256(5) 0.0189(9) Uani 1 1 d . . . N3 N 0.5895(4) 0.6005(4) 0.6940(5) 0.0218(8) Uani 1 1 d . . . O1 O -0.0927(4) 0.5519(3) -0.0645(5) 0.0252(8) Uani 1 1 d . . . O2 O -0.0260(4) 0.5419(4) 0.1870(4) 0.0257(8) Uani 1 1 d . . . O3 O 0.2446(3) 0.8135(3) -0.1777(4) 0.0246(8) Uani 1 1 d . . . O4 O 0.4521(4) 0.7445(6) -0.0617(6) 0.0515(14) Uani 1 1 d . . . O5 O -0.2752(4) 0.7013(4) 0.0244(5) 0.0286(9) Uani 1 1 d . . . H5A H -0.2893 0.6852 -0.0668 0.034 Uiso 1 1 d R . . H5B H -0.3376 0.7499 0.0201 0.034 Uiso 1 1 d 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 0.0183(3) 0.0282(3) 0.0164(3) -0.0075(2) 0.0110(2) -0.0047(2) C1 0.018(2) 0.017(2) 0.012(3) 0.0006(17) 0.003(2) 0.0077(17) C2 0.013(2) 0.0176(19) 0.016(2) -0.0008(18) 0.0078(19) 0.0014(17) C3 0.022(2) 0.023(2) 0.012(3) 0.0015(17) 0.009(2) -0.0006(18) C4 0.017(2) 0.021(2) 0.009(2) 0.0023(16) 0.0018(17) 0.0043(16) C5 0.017(2) 0.025(2) 0.017(3) 0.0017(18) 0.006(2) -0.0003(18) C6 0.023(2) 0.021(2) 0.017(3) 0.0059(17) 0.012(2) 0.0030(17) C7 0.020(2) 0.027(2) 0.010(3) 0.0035(16) 0.007(2) 0.0049(17) C8 0.023(2) 0.033(2) 0.014(3) 0.0053(19) 0.011(2) 0.0054(19) C9 0.020(3) 0.018(2) 0.015(3) 0.0007(15) 0.008(2) 0.0038(15) C10 0.023(2) 0.027(2) 0.016(2) 0.004(2) 0.010(2) -0.0025(19) N1 0.016(2) 0.024(2) 0.015(2) 0.0034(18) 0.0061(17) -0.0010(17) N2 0.018(2) 0.026(2) 0.013(2) 0.0018(14) 0.0063(17) 0.0053(14) N3 0.024(2) 0.031(2) 0.011(2) 0.0015(17) 0.0090(19) 0.0048(17) O1 0.0205(19) 0.041(2) 0.012(2) -0.0035(14) 0.0053(17) -0.0016(13) O2 0.0202(18) 0.046(2) 0.015(2) 0.0059(15) 0.0116(16) 0.0035(15) O3 0.0273(18) 0.0296(18) 0.019(2) 0.0066(13) 0.0121(16) -0.0026(14) O4 0.026(2) 0.089(4) 0.046(3) 0.029(3) 0.022(2) 0.003(2) O5 0.030(2) 0.035(2) 0.023(2) -0.0040(16) 0.0142(18) -0.0032(16) _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 O2 1.925(4) . ? Zn1 O3 1.974(3) 4_465 ? Zn1 N2 2.024(4) 2_464 ? Zn1 O1 2.163(4) 2_565 ? Zn1 O5 2.332(4) . ? C1 C2 1.378(7) . ? C1 C6 1.401(7) . ? C1 H1 0.9300 . ? C2 C3 1.394(7) . ? C2 C9 1.524(7) . ? C3 C4 1.374(6) . ? C3 H3 0.9300 . ? C4 C5 1.381(6) . ? C4 N1 1.438(6) . ? C5 C6 1.383(7) . ? C5 H5 0.9300 . ? C6 C10 1.504(6) . ? C7 N2 1.292(7) . ? C7 N1 1.345(7) . ? C7 H7 0.9300 . ? C8 N3 1.310(6) . ? C8 N1 1.351(7) . ? C8 H8 0.9300 . ? C9 O1 1.228(7) . ? C9 O2 1.265(7) . ? C10 O4 1.218(7) . ? C10 O3 1.267(6) . ? N2 N3 1.381(6) . ? N2 Zn1 2.024(4) 2_665 ? O1 Zn1 2.163(4) 2_564 ? O3 Zn1 1.974(3) 4_564 ? O5 H5A 0.8500 . ? O5 H5B 0.8500 . ? 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 Zn1 O3 142.03(16) . 4_465 ? O2 Zn1 N2 116.96(17) . 2_464 ? O3 Zn1 N2 99.69(16) 4_465 2_464 ? O2 Zn1 O1 94.36(16) . 2_565 ? O3 Zn1 O1 93.53(15) 4_465 2_565 ? N2 Zn1 O1 92.52(15) 2_464 2_565 ? O2 Zn1 O5 89.91(15) . . ? O3 Zn1 O5 81.39(15) 4_465 . ? N2 Zn1 O5 88.00(15) 2_464 . ? O1 Zn1 O5 174.91(14) 2_565 . ? C2 C1 C6 120.3(4) . . ? C2 C1 H1 119.9 . . ? C6 C1 H1 119.9 . . ? C1 C2 C3 119.9(4) . . ? C1 C2 C9 121.1(4) . . ? C3 C2 C9 119.0(4) . . ? C4 C3 C2 119.1(4) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 121.8(4) . . ? C3 C4 N1 120.0(4) . . ? C5 C4 N1 118.1(4) . . ? C4 C5 C6 119.1(4) . . ? C4 C5 H5 120.5 . . ? C6 C5 H5 120.5 . . ? C5 C6 C1 119.7(4) . . ? C5 C6 C10 117.6(4) . . ? C1 C6 C10 122.4(4) . . ? N2 C7 N1 110.4(5) . . ? N2 C7 H7 124.8 . . ? N1 C7 H7 124.8 . . ? N3 C8 N1 110.7(4) . . ? N3 C8 H8 124.7 . . ? N1 C8 H8 124.7 . . ? O1 C9 O2 126.8(5) . . ? O1 C9 C2 119.9(5) . . ? O2 C9 C2 113.3(4) . . ? O4 C10 O3 124.0(5) . . ? O4 C10 C6 120.2(5) . . ? O3 C10 C6 115.6(4) . . ? C8 N1 C7 105.0(4) . . ? C8 N1 C4 130.8(4) . . ? C7 N1 C4 124.2(4) . . ? C7 N2 N3 108.0(4) . . ? C7 N2 Zn1 124.0(3) . 2_665 ? N3 N2 Zn1 123.8(3) . 2_665 ? C8 N3 N2 105.9(4) . . ? C9 O1 Zn1 145.2(3) . 2_564 ? C9 O2 Zn1 134.4(3) . . ? C10 O3 Zn1 109.4(3) . 4_564 ? Zn1 O5 H5A 125.7 . . ? Zn1 O5 H5B 118.5 . . ? H5A O5 H5B 107.7 . . ? 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 C6 C1 C2 C3 -0.9(7) . . . . ? C6 C1 C2 C9 176.5(4) . . . . ? C1 C2 C3 C4 -0.9(7) . . . . ? C9 C2 C3 C4 -178.3(4) . . . . ? C2 C3 C4 C5 0.5(7) . . . . ? C2 C3 C4 N1 -177.1(4) . . . . ? C3 C4 C5 C6 1.6(7) . . . . ? N1 C4 C5 C6 179.3(4) . . . . ? C4 C5 C6 C1 -3.4(7) . . . . ? C4 C5 C6 C10 171.3(4) . . . . ? C2 C1 C6 C5 3.0(7) . . . . ? C2 C1 C6 C10 -171.4(4) . . . . ? C1 C2 C9 O1 11.9(6) . . . . ? C3 C2 C9 O1 -170.7(4) . . . . ? C1 C2 C9 O2 -166.3(4) . . . . ? C3 C2 C9 O2 11.1(6) . . . . ? C5 C6 C10 O4 29.5(7) . . . . ? C1 C6 C10 O4 -156.0(6) . . . . ? C5 C6 C10 O3 -146.6(5) . . . . ? C1 C6 C10 O3 28.0(7) . . . . ? N3 C8 N1 C7 0.3(6) . . . . ? N3 C8 N1 C4 -179.8(5) . . . . ? N2 C7 N1 C8 0.0(5) . . . . ? N2 C7 N1 C4 -179.9(4) . . . . ? C3 C4 N1 C8 -45.0(7) . . . . ? C5 C4 N1 C8 137.3(5) . . . . ? C3 C4 N1 C7 135.0(5) . . . . ? C5 C4 N1 C7 -42.7(6) . . . . ? N1 C7 N2 N3 -0.3(5) . . . . ? N1 C7 N2 Zn1 157.3(3) . . . 2_665 ? N1 C8 N3 N2 -0.4(5) . . . . ? C7 N2 N3 C8 0.4(5) . . . . ? Zn1 N2 N3 C8 -157.2(3) 2_665 . . . ? O2 C9 O1 Zn1 -100.4(7) . . . 2_564 ? C2 C9 O1 Zn1 81.7(7) . . . 2_564 ? O1 C9 O2 Zn1 -28.7(7) . . . . ? C2 C9 O2 Zn1 149.4(4) . . . . ? O3 Zn1 O2 C9 -95.8(5) 4_465 . . . ? N2 Zn1 O2 C9 67.7(5) 2_464 . . . ? O1 Zn1 O2 C9 162.8(4) 2_565 . . . ? O5 Zn1 O2 C9 -20.0(4) . . . . ? O4 C10 O3 Zn1 -13.7(7) . . . 4_564 ? C6 C10 O3 Zn1 162.1(3) . . . 4_564 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.701 _refine_diff_density_min -0.632 _refine_diff_density_rms 0.083 data_5 _database_code_depnum_ccdc_archive 'CCDC 840672' #TrackingRef '- sunwy.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H52 N24 O40 Zn10, 8(H2O)' _chemical_formula_sum 'C80 H68 N24 O48 Zn10' _chemical_formula_weight 2787.28 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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9277(12) _cell_length_b 21.320(2) _cell_length_c 21.320(2) _cell_angle_alpha 82.64 _cell_angle_beta 75.341(2) _cell_angle_gamma 75.341(2) _cell_volume 4638.1(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4221 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 25.81 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2800 _exptl_absorpt_coefficient_mu 2.656 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5682 _exptl_absorpt_correction_T_max 0.6187 _exptl_absorpt_process_details 'SADBAS (Bruker,2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23069 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_sigmaI/netI 0.1108 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 25.01 _reflns_number_total 15943 _reflns_number_gt 11117 _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. ; _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^)+(0.0012P)^2^+199.7172P] 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 15943 _refine_ls_number_parameters 1459 _refine_ls_number_restraints 426 _refine_ls_R_factor_all 0.1585 _refine_ls_R_factor_gt 0.1300 _refine_ls_wR_factor_ref 0.2854 _refine_ls_wR_factor_gt 0.2757 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_restrained_S_all 1.188 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.7097(2) 0.77684(9) 1.10768(9) 0.0258(5) Uani 1 1 d . . . Zn2 Zn 0.26906(19) 0.60501(9) 0.76957(9) 0.0205(4) Uani 1 1 d . . . Zn3 Zn -0.27911(18) 0.88539(9) 0.72066(9) 0.0212(4) Uani 1 1 d . . . Zn4 Zn 0.7571(2) 0.60923(10) 1.28679(10) 0.0285(5) Uani 1 1 d . . . Zn5 Zn 0.7714(2) 1.10090(10) 0.78512(10) 0.0283(5) Uani 1 1 d . . . Zn6 Zn 0.73182(18) 0.72801(9) 1.38825(9) 0.0219(4) Uani 1 1 d . . . Zn7 Zn -0.20844(19) 0.77840(9) 0.59957(9) 0.0215(4) Uani 1 1 d . . . Zn8 Zn 0.26153(19) 0.70524(9) 0.88696(9) 0.0239(5) Uani 1 1 d . . . Zn9 Zn 0.05240(19) 0.76181(10) 0.79515(9) 0.0262(5) Uani 1 1 d . . . Zn10 Zn 0.95764(19) 0.70178(10) 1.23278(10) 0.0281(5) Uani 1 1 d . . . C1 C -0.6396(16) 1.0375(8) 0.6632(8) 0.025(3) Uani 1 1 d U . . H1 H -0.5679 1.0526 0.6650 0.030 Uiso 1 1 calc R . . C2 C -0.7503(16) 1.0814(8) 0.6477(8) 0.025(3) Uani 1 1 d U . . C3 C -0.8572(16) 1.0567(8) 0.6460(8) 0.024(3) Uani 1 1 d U . . H3 H -0.9321 1.0844 0.6368 0.029 Uiso 1 1 calc R . . C4 C -0.8495(16) 0.9916(8) 0.6580(8) 0.024(3) Uani 1 1 d U . . C5 C -0.7463(16) 0.9500(8) 0.6742(8) 0.025(3) Uani 1 1 d U . . H5 H -0.7474 0.9064 0.6843 0.030 Uiso 1 1 calc R . . C6 C -0.6379(16) 0.9715(8) 0.6759(8) 0.022(3) Uani 1 1 d U . . C7 C -1.027(2) 0.9836(10) 0.6061(10) 0.050(6) Uani 1 1 d . . . H7 H -1.0000 1.0075 0.5676 0.061 Uiso 1 1 calc R . . C8 C -1.0370(15) 0.9398(8) 0.7005(8) 0.019(3) Uani 1 1 d U . . H8 H -1.0217 0.9252 0.7415 0.023 Uiso 1 1 calc R . . C9 C -0.7587(18) 1.1531(9) 0.6361(9) 0.031(4) Uani 1 1 d U . . C10 C -0.5221(16) 0.9253(8) 0.6957(8) 0.023(3) Uani 1 1 d U . . C11 C 0.1436(17) 0.8441(8) 0.4482(8) 0.028(3) Uani 1 1 d U . . H11 H 0.0702 0.8449 0.4332 0.033 Uiso 1 1 calc R . . C12 C 0.1433(16) 0.8288(8) 0.5131(8) 0.022(3) Uani 1 1 d U . . C13 C 0.2517(16) 0.8293(8) 0.5362(8) 0.024(3) Uani 1 1 d U . . H13 H 0.2517 0.8198 0.5800 0.029 Uiso 1 1 calc R . . C14 C 0.3613(15) 0.8446(8) 0.4914(8) 0.021(3) Uani 1 1 d U . . C15 C 0.3598(16) 0.8600(8) 0.4271(8) 0.025(3) Uani 1 1 d U . . H15 H 0.4315 0.8715 0.3985 0.030 Uiso 1 1 calc R . . C16 C 0.2553(16) 0.8585(8) 0.4045(8) 0.024(3) Uani 1 1 d U . . C17 C 0.5469(17) 0.8033(8) 0.5465(8) 0.028(4) Uani 1 1 d . . . H17 H 0.5324 0.7622 0.5605 0.034 Uiso 1 1 calc R . . C18 C 0.526(2) 0.9009(11) 0.5060(12) 0.054(6) Uani 1 1 d . . . H18 H 0.4947 0.9409 0.4858 0.064 Uiso 1 1 calc R . . C19 C 0.0291(16) 0.8089(8) 0.5593(8) 0.023(3) Uani 1 1 d U . . C20 C 0.2623(18) 0.8716(8) 0.3322(8) 0.031(4) Uani 1 1 d U . . C21 C -0.3481(18) 0.8313(9) 0.9556(8) 0.032(3) Uani 1 1 d U . . H21 H -0.4181 0.8278 0.9400 0.039 Uiso 1 1 calc R . . C22 C -0.3549(18) 0.8224(9) 1.0209(8) 0.028(3) Uani 1 1 d U . . C23 C -0.2466(17) 0.8247(8) 1.0438(8) 0.026(3) Uani 1 1 d U . . H23 H -0.2479 0.8158 1.0878 0.031 Uiso 1 1 calc R . . C24 C -0.1404(17) 0.8397(8) 1.0024(8) 0.025(3) Uani 1 1 d U . . C25 C -0.1349(17) 0.8494(8) 0.9354(8) 0.026(3) Uani 1 1 d U . . H25 H -0.0610 0.8585 0.9066 0.032 Uiso 1 1 calc R . . C26 C -0.2395(16) 0.8452(8) 0.9123(8) 0.023(3) Uani 1 1 d U . . C27 C 0.0459(17) 0.7973(8) 1.0547(8) 0.027(4) Uani 1 1 d . . . H27 H 0.0300 0.7564 1.0688 0.033 Uiso 1 1 calc R . . C28 C 0.0322(19) 0.8935(9) 1.0102(11) 0.043(5) Uani 1 1 d . . . H28 H 0.0044 0.9320 0.9866 0.052 Uiso 1 1 calc R . . C29 C -0.4708(19) 0.8040(9) 1.0680(8) 0.033(4) Uani 1 1 d U . . C30 C -0.2232(15) 0.8541(8) 0.8399(7) 0.019(3) Uani 1 1 d U . . C31 C 0.1315(16) 0.9496(8) 0.8387(8) 0.024(3) Uani 1 1 d U . . H31 H 0.0571 0.9368 0.8372 0.029 Uiso 1 1 calc R . . C32 C 0.2402(17) 0.9030(8) 0.8521(8) 0.027(3) Uani 1 1 d U . . C33 C 0.3490(17) 0.9224(8) 0.8553(8) 0.027(3) Uani 1 1 d U . . H33 H 0.4225 0.8918 0.8624 0.033 Uiso 1 1 calc R . . C34 C 0.3482(16) 0.9872(8) 0.8480(8) 0.023(3) Uani 1 1 d U . . C35 C 0.2434(16) 1.0347(8) 0.8359(8) 0.024(3) Uani 1 1 d U . . H35 H 0.2435 1.0786 0.8331 0.029 Uiso 1 1 calc R . . C36 C 0.1354(16) 1.0136(8) 0.8281(8) 0.022(3) Uani 1 1 d U . . C37 C 0.5156(18) 0.9992(9) 0.9049(9) 0.033(3) Uani 1 1 d U . . H37 H 0.4800 0.9815 0.9456 0.039 Uiso 1 1 calc R . . C38 C 0.5345(16) 1.0396(8) 0.8056(8) 0.023(4) Uani 1 1 d . . . H38 H 0.5208 1.0534 0.7642 0.028 Uiso 1 1 calc R . . C39 C 0.2331(18) 0.8320(9) 0.8553(8) 0.029(4) Uani 1 1 d U . . C40 C 0.0171(16) 1.0630(8) 0.8112(8) 0.025(3) Uani 1 1 d U . . C41 C -0.3740(16) 0.4575(8) 0.8383(7) 0.022(3) Uani 1 1 d U . . H41 H -0.4467 0.4415 0.8400 0.026 Uiso 1 1 calc R . . C42 C -0.2618(16) 0.4153(8) 0.8494(8) 0.023(3) Uani 1 1 d U . . C43 C -0.1597(17) 0.4398(8) 0.8532(8) 0.026(3) Uani 1 1 d U . . H43 H -0.0848 0.4117 0.8620 0.031 Uiso 1 1 calc R . . C44 C -0.1667(16) 0.5057(8) 0.8439(8) 0.023(3) Uani 1 1 d U . . C45 C -0.2799(16) 0.5495(8) 0.8288(8) 0.025(3) Uani 1 1 d U . . H45 H -0.2860 0.5940 0.8220 0.030 Uiso 1 1 calc R . . C46 C -0.3796(16) 0.5227(8) 0.8247(8) 0.025(3) Uani 1 1 d U . . C47 C 0.0038(18) 0.5182(10) 0.8976(9) 0.038(5) Uani 1 1 d . . . H47 H -0.0277 0.4988 0.9381 0.045 Uiso 1 1 calc R . . C48 C 0.0198(18) 0.5585(9) 0.8001(9) 0.032(4) Uani 1 1 d . . . H48 H 0.0034 0.5724 0.7593 0.038 Uiso 1 1 calc R . . C49 C -0.2423(16) 0.3434(9) 0.8601(8) 0.026(3) Uani 1 1 d U . . C50 C -0.4990(18) 0.5705(9) 0.8073(9) 0.033(4) Uani 1 1 d U . . C51 C 0.8901(16) 0.6591(8) 1.0417(7) 0.021(2) Uani 1 1 d U . . H51 H 0.9657 0.6593 1.0541 0.025 Uiso 1 1 calc R . . C52 C 0.8849(16) 0.6725(8) 0.9766(8) 0.022(2) Uani 1 1 d U . . C53 C 0.7726(15) 0.6672(8) 0.9594(8) 0.021(3) Uani 1 1 d U . . H53 H 0.7677 0.6746 0.9160 0.025 Uiso 1 1 calc R . . C54 C 0.6718(15) 0.6518(8) 1.0042(8) 0.023(3) Uani 1 1 d U . . C55 C 0.6729(17) 0.6420(8) 1.0679(8) 0.025(3) Uani 1 1 d U . . H55 H 0.6006 0.6329 1.0982 0.030 Uiso 1 1 calc R . . C56 C 0.7834(16) 0.6455(8) 1.0885(8) 0.023(2) Uani 1 1 d U . . C57 C 0.4814(17) 0.6896(9) 0.9517(9) 0.030(3) Uani 1 1 d U . . H57 H 0.4936 0.7309 0.9365 0.036 Uiso 1 1 calc R . . C58 C 0.5021(18) 0.5924(9) 0.9980(8) 0.028(4) Uani 1 1 d . . . H58 H 0.5344 0.5535 1.0199 0.034 Uiso 1 1 calc R . . C59 C 0.9930(16) 0.6916(8) 0.9270(8) 0.025(3) Uani 1 1 d U . . C60 C 0.7918(18) 0.6384(8) 1.1577(8) 0.029(4) Uani 1 1 d U . . C61 C 1.3767(14) 0.6607(7) 1.5363(7) 0.015(3) Uani 1 1 d U . . H61 H 1.4474 0.6631 1.5519 0.018 Uiso 1 1 calc R . . C62 C 1.3789(15) 0.6749(7) 1.4698(8) 0.021(3) Uani 1 1 d U . . C63 C 1.2726(14) 0.6730(7) 1.4451(8) 0.019(3) Uani 1 1 d U . . H63 H 1.2722 0.6831 1.4014 0.022 Uiso 1 1 calc R . . C64 C 1.1661(15) 0.6548(8) 1.4901(8) 0.023(3) Uani 1 1 d U . . C65 C 1.1642(16) 0.6423(8) 1.5549(8) 0.022(3) Uani 1 1 d U . . H65 H 1.0903 0.6330 1.5835 0.027 Uiso 1 1 calc R . . C66 C 1.2705(16) 0.6433(7) 1.5784(8) 0.022(3) Uani 1 1 d U . . C67 C 0.9777(17) 0.7019(9) 1.4385(8) 0.030(4) Uani 1 1 d . . . H67 H 0.9920 0.7433 1.4255 0.036 Uiso 1 1 calc R . . C68 C 1.0026(16) 0.6013(8) 1.4786(7) 0.020(3) Uani 1 1 d . . . H68 H 1.0355 0.5613 1.4984 0.024 Uiso 1 1 calc R . . C69 C 1.4943(15) 0.6947(8) 1.4230(8) 0.022(3) Uani 1 1 d U . . C70 C 1.2655(18) 0.6283(8) 1.6482(9) 0.030(4) Uani 1 1 d U . . C71 C 1.1250(17) 0.4549(8) 1.3433(8) 0.027(3) Uani 1 1 d U . . H71 H 1.0520 0.4398 1.3436 0.033 Uiso 1 1 calc R . . C72 C 1.2315(17) 0.4127(8) 1.3585(8) 0.026(3) Uani 1 1 d U . . C73 C 1.3400(17) 0.4344(8) 1.3603(8) 0.026(3) Uani 1 1 d U . . H73 H 1.4134 0.4055 1.3699 0.031 Uiso 1 1 calc R . . C74 C 1.3364(16) 0.5013(8) 1.3472(8) 0.025(3) Uani 1 1 d U . . C75 C 1.2337(16) 0.5429(8) 1.3265(8) 0.024(3) Uani 1 1 d U . . H75 H 1.2375 0.5856 1.3122 0.029 Uiso 1 1 calc R . . C76 C 1.1244(16) 0.5209(8) 1.3272(8) 0.025(3) Uani 1 1 d U . . C77 C 1.5036(19) 0.5071(10) 1.4025(9) 0.039(5) Uani 1 1 d . . . H77 H 1.4769 0.4809 1.4392 0.047 Uiso 1 1 calc R . . C78 C 1.5215(17) 0.5561(9) 1.3099(8) 0.029(4) Uani 1 1 d . . . H78 H 1.5070 0.5724 1.2692 0.035 Uiso 1 1 calc R . . C79 C 1.2421(18) 0.3397(8) 1.3749(8) 0.026(3) Uani 1 1 d U . . C80 C 1.0167(16) 0.5684(9) 1.3038(8) 0.028(3) Uani 1 1 d U . . N1 N -0.9616(15) 0.9692(6) 0.6554(7) 0.026(3) Uani 1 1 d . . . N2 N -1.1266(15) 0.9607(8) 0.6193(7) 0.035(4) Uani 1 1 d . . . N3 N -1.1360(13) 0.9334(7) 0.6808(6) 0.022(3) Uani 1 1 d . . . N4 N 0.4691(13) 0.8486(7) 0.5155(7) 0.026(3) Uani 1 1 d . . . N5 N 0.6446(15) 0.8228(7) 0.5550(7) 0.028(3) Uani 1 1 d . . . N6 N 0.6303(16) 0.8866(8) 0.5288(9) 0.043(4) Uani 1 1 d . . . N7 N -0.0313(13) 0.8441(7) 1.0253(7) 0.025(3) Uani 1 1 d . . . N8 N 0.1448(14) 0.8159(7) 1.0612(7) 0.029(3) Uani 1 1 d . . . N9 N 0.1357(16) 0.8801(7) 1.0328(7) 0.036(4) Uani 1 1 d . . . N10 N 0.4621(14) 1.0077(7) 0.8499(7) 0.030(3) Uani 1 1 d U . . N11 N 0.6213(15) 1.0197(8) 0.8904(7) 0.034(3) Uani 1 1 d U . . N12 N 0.6312(13) 1.0495(6) 0.8283(7) 0.025(3) Uani 1 1 d . . . N13 N -0.0565(14) 0.5284(7) 0.8488(7) 0.028(3) Uani 1 1 d . . . N14 N 0.1107(17) 0.5380(8) 0.8825(7) 0.040(4) Uani 1 1 d . . . N15 N 0.1189(14) 0.5648(7) 0.8194(7) 0.026(3) Uani 1 1 d . . . N16 N 0.5561(13) 0.6449(7) 0.9857(7) 0.023(3) Uani 1 1 d . . . N17 N 0.3893(14) 0.6648(7) 0.9438(7) 0.030(2) Uani 1 1 d U . . N18 N 0.3991(14) 0.6043(7) 0.9748(7) 0.031(3) Uani 1 1 d U . . N19 N 1.0544(13) 0.6531(7) 1.4676(6) 0.024(3) Uani 1 1 d . . . N20 N 0.8777(13) 0.6801(7) 1.4317(6) 0.025(3) Uani 1 1 d . . . N21 N 0.8925(15) 0.6181(7) 1.4556(8) 0.038(4) Uani 1 1 d . . . N22 N 1.4455(13) 0.5231(7) 1.3544(6) 0.025(3) Uani 1 1 d . . . N23 N 1.6037(15) 0.5326(7) 1.3925(7) 0.035(4) Uani 1 1 d . . . N24 N 1.6174(14) 0.5620(7) 1.3321(7) 0.029(3) Uani 1 1 d . . . O1 O -0.6624(12) 1.1741(6) 0.6287(7) 0.036(3) Uani 1 1 d . . . O2 O -0.8678(13) 1.1886(7) 0.6294(8) 0.050(4) Uani 1 1 d . . . O3 O -0.4268(11) 0.9486(5) 0.6977(6) 0.027(3) Uani 1 1 d . . . O4 O -0.5274(12) 0.8670(5) 0.7110(7) 0.036(3) Uani 1 1 d . . . O5 O -0.0651(11) 0.8068(6) 0.5362(6) 0.030(3) Uani 1 1 d . . . O6 O 0.0307(13) 0.7947(8) 0.6167(6) 0.047(4) Uani 1 1 d . . . O7 O 0.1596(12) 0.8916(7) 0.3132(6) 0.038(3) Uani 1 1 d U . . O8 O 0.3692(12) 0.8663(6) 0.2949(6) 0.038(3) Uani 1 1 d . . . O9 O -0.5622(12) 0.7998(7) 1.0427(6) 0.035(3) Uani 1 1 d . . . O10 O -0.4697(14) 0.7887(8) 1.1265(6) 0.050(4) Uani 1 1 d . . . O11 O -0.3239(11) 0.8765(6) 0.8176(5) 0.030(3) Uani 1 1 d . . . O12 O -0.1136(11) 0.8383(6) 0.8049(5) 0.028(3) Uani 1 1 d . . . O13 O 0.1319(12) 0.8224(7) 0.8441(7) 0.050(4) Uani 1 1 d . . . O14 O 0.3233(15) 0.7883(6) 0.8736(7) 0.050(4) Uani 1 1 d . . . O15 O -0.0764(11) 1.0410(6) 0.8111(6) 0.030(3) Uani 1 1 d . . . O16 O 0.0235(13) 1.1199(6) 0.7996(8) 0.048(4) Uani 1 1 d . . . O17 O -0.3432(12) 0.3205(5) 0.8825(6) 0.033(3) Uani 1 1 d . . . O18 O -0.1303(12) 0.3079(5) 0.8439(6) 0.031(3) Uani 1 1 d . . . O19 O -0.5844(12) 0.5446(6) 0.7986(6) 0.034(3) Uani 1 1 d . . . O20 O -0.5044(16) 0.6277(7) 0.8027(10) 0.074(6) Uani 1 1 d . . . O21 O 1.0948(11) 0.6894(6) 0.9465(5) 0.031(3) Uani 1 1 d . . . O22 O 0.9690(11) 0.7119(6) 0.8732(5) 0.027(3) Uani 1 1 d . . . O23 O 0.8896(13) 0.6540(7) 1.1701(7) 0.044(4) Uani 1 1 d . . . O24 O 0.7046(13) 0.6176(7) 1.2017(6) 0.043(3) Uani 1 1 d . . . O25 O 1.5860(11) 0.6988(6) 1.4479(5) 0.028(3) Uani 1 1 d . . . O26 O 1.4921(13) 0.7058(8) 1.3658(6) 0.053(4) Uani 1 1 d . . . O27 O 1.3605(12) 0.6224(7) 1.6708(6) 0.041(3) Uani 1 1 d . . . O28 O 1.1564(15) 0.6240(8) 1.6863(6) 0.051(4) Uani 1 1 d . . . O29 O 1.1418(13) 0.3195(6) 1.3919(6) 0.037(3) Uani 1 1 d . . . O30 O 1.3503(15) 0.3042(6) 1.3676(7) 0.048(4) Uani 1 1 d . . . O31 O 0.9132(12) 0.5482(6) 1.3036(6) 0.035(3) Uani 1 1 d . . . O32 O 1.0342(10) 0.6227(5) 1.2843(5) 0.023(3) Uani 1 1 d . . . O33 O -0.2432(11) 0.8007(5) 0.6889(5) 0.025(3) Uani 1 1 d . . . O34 O -0.7495(11) 0.8109(5) 1.1920(5) 0.026(3) Uani 1 1 d . . . O35 O -0.0416(12) 0.7188(6) 0.7403(7) 0.041(3) Uani 1 1 d . . . H35A H -0.1234 0.7311 0.7541 0.050 Uiso 1 1 d R . . H35B H -0.0206 0.7309 0.7003 0.050 Uiso 1 1 d R . . O36 O 0.1436(11) 0.8024(6) 0.7100(5) 0.034(3) Uani 1 1 d . . . H36A H 0.1293 0.7868 0.6785 0.041 Uiso 1 1 d R . . H36B H 0.2250 0.7938 0.7075 0.041 Uiso 1 1 d R . . O37 O 0.2349(10) 0.6942(5) 0.7997(5) 0.019(2) Uani 1 1 d . . . O38 O 0.7732(11) 0.6958(5) 1.2998(5) 0.020(2) Uani 1 1 d . . . O39 O 0.8620(12) 0.7873(6) 1.1945(6) 0.034(3) Uani 1 1 d . . . H39A H 0.9159 0.8025 1.1641 0.040 Uiso 1 1 d R . . H39B H 0.8301 0.8141 1.2240 0.040 Uiso 1 1 d R . . O40 O 1.0526(13) 0.7569(7) 1.2735(7) 0.050(4) Uani 1 1 d U . . O41 O 0.3982(12) 0.7578(6) 0.7025(7) 0.043(3) Uani 1 1 d . . . O42 O 0.6074(13) 0.7968(6) 0.2348(7) 0.043(3) Uani 1 1 d . . . O43 O 0.2386(16) 0.4884(8) 0.5107(8) 0.061(5) Uani 1 1 d . . . O44 O 0.2427(18) 0.0070(7) 0.4939(8) 0.063(5) Uani 1 1 d . . . O45 O 0.7707(17) 0.4842(9) 0.0108(8) 0.067(5) Uani 1 1 d . . . O46 O 0.234(2) 0.9950(9) 0.0104(9) 0.080(6) Uani 1 1 d . . . O47 O 0.616(2) 0.7322(10) 0.8003(9) 0.099(8) Uani 1 1 d . . . O48 O 0.373(3) 0.7025(12) 0.2647(12) 0.138(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0280(11) 0.0220(10) 0.0250(11) 0.0001(8) -0.0028(9) -0.0054(8) Zn2 0.0238(10) 0.0210(10) 0.0163(9) -0.0034(8) -0.0027(8) -0.0052(8) Zn3 0.0191(10) 0.0216(10) 0.0282(11) 0.0005(8) -0.0103(8) -0.0102(8) Zn4 0.0360(12) 0.0270(11) 0.0318(11) 0.0091(9) -0.0198(10) -0.0176(9) Zn5 0.0319(12) 0.0294(11) 0.0308(11) 0.0048(9) -0.0162(9) -0.0144(9) Zn6 0.0166(10) 0.0236(10) 0.0225(10) 0.0047(8) -0.0026(8) -0.0040(8) Zn7 0.0238(10) 0.0234(10) 0.0205(10) 0.0019(8) -0.0077(8) -0.0104(8) Zn8 0.0247(11) 0.0260(11) 0.0284(11) 0.0093(8) -0.0164(9) -0.0147(8) Zn9 0.0218(11) 0.0355(12) 0.0208(10) 0.0060(9) -0.0058(8) -0.0087(9) Zn10 0.0236(11) 0.0253(11) 0.0381(12) 0.0055(9) -0.0117(9) -0.0094(9) C1 0.018(6) 0.021(6) 0.038(6) 0.006(5) -0.006(5) -0.010(5) C2 0.021(6) 0.028(6) 0.031(6) 0.005(5) -0.013(5) -0.013(5) C3 0.019(6) 0.031(6) 0.029(6) 0.002(6) -0.010(5) -0.015(5) C4 0.019(6) 0.028(6) 0.024(6) 0.005(5) -0.003(5) -0.010(5) C5 0.025(6) 0.020(6) 0.028(6) 0.010(5) -0.005(5) -0.010(5) C6 0.022(6) 0.019(5) 0.028(6) 0.005(5) -0.008(5) -0.013(5) C7 0.065(15) 0.055(14) 0.049(13) 0.035(11) -0.038(12) -0.040(12) C8 0.021(7) 0.023(7) 0.020(7) -0.005(6) -0.005(6) -0.013(6) C9 0.031(8) 0.028(8) 0.030(8) 0.009(6) -0.005(7) -0.010(7) C10 0.025(7) 0.024(7) 0.020(7) 0.008(6) -0.005(6) -0.014(6) C11 0.025(6) 0.027(6) 0.028(6) 0.010(6) -0.007(5) -0.004(5) C12 0.020(6) 0.024(6) 0.025(6) 0.002(5) -0.009(5) -0.009(5) C13 0.022(6) 0.027(6) 0.027(6) 0.000(5) -0.008(5) -0.009(5) C14 0.015(6) 0.024(6) 0.024(6) 0.002(5) -0.003(5) -0.007(5) C15 0.020(6) 0.024(6) 0.026(6) 0.008(5) 0.002(5) -0.007(5) C16 0.024(6) 0.022(6) 0.022(6) 0.007(5) -0.002(5) -0.004(5) C17 0.037(11) 0.022(9) 0.033(10) 0.009(8) -0.015(8) -0.017(8) C18 0.050(14) 0.049(14) 0.078(16) 0.033(12) -0.046(13) -0.028(11) C19 0.021(7) 0.025(7) 0.025(7) 0.000(6) -0.010(6) -0.006(6) C20 0.034(8) 0.024(7) 0.023(7) 0.005(6) 0.002(7) 0.004(6) C21 0.031(7) 0.036(7) 0.026(6) 0.004(6) -0.001(6) -0.009(6) C22 0.034(6) 0.034(6) 0.017(5) 0.001(5) -0.004(5) -0.013(5) C23 0.035(7) 0.034(7) 0.013(6) -0.006(5) 0.002(5) -0.020(6) C24 0.031(7) 0.033(7) 0.015(6) -0.005(5) -0.001(5) -0.016(6) C25 0.027(6) 0.034(7) 0.015(6) 0.005(5) 0.001(5) -0.011(6) C26 0.023(6) 0.029(6) 0.019(5) 0.000(5) -0.004(5) -0.010(5) C27 0.032(10) 0.025(9) 0.030(10) 0.006(8) -0.015(8) -0.012(8) C28 0.027(11) 0.032(11) 0.066(14) 0.016(10) -0.009(10) -0.007(9) C29 0.037(8) 0.039(8) 0.022(7) 0.006(7) -0.005(7) -0.014(7) C30 0.016(7) 0.024(7) 0.018(7) 0.007(6) -0.006(6) -0.008(6) C31 0.024(6) 0.025(6) 0.028(6) -0.002(5) -0.005(5) -0.017(5) C32 0.030(6) 0.020(6) 0.032(6) -0.004(5) -0.001(5) -0.011(5) C33 0.028(6) 0.024(6) 0.030(6) -0.001(6) -0.007(6) -0.007(5) C34 0.023(6) 0.024(6) 0.027(6) 0.005(5) -0.010(5) -0.014(5) C35 0.025(6) 0.027(6) 0.025(6) 0.010(5) -0.008(5) -0.016(5) C36 0.022(6) 0.025(6) 0.027(6) 0.002(5) -0.009(5) -0.016(5) C37 0.031(6) 0.039(6) 0.036(6) 0.014(5) -0.020(5) -0.018(5) C38 0.024(9) 0.019(9) 0.031(9) -0.004(7) -0.017(8) 0.001(7) C39 0.037(8) 0.027(8) 0.024(7) -0.010(6) -0.003(7) -0.010(7) C40 0.025(7) 0.018(7) 0.030(7) 0.001(6) 0.002(6) -0.013(6) C41 0.024(6) 0.027(6) 0.020(6) -0.002(5) -0.007(5) -0.013(5) C42 0.018(5) 0.028(6) 0.023(6) -0.003(5) -0.002(5) -0.005(5) C43 0.023(6) 0.025(6) 0.026(6) -0.001(5) -0.002(5) -0.003(5) C44 0.024(6) 0.022(6) 0.027(6) 0.002(5) -0.005(5) -0.011(5) C45 0.024(6) 0.026(6) 0.029(6) 0.001(5) -0.005(5) -0.014(5) C46 0.024(6) 0.028(6) 0.025(6) -0.002(5) -0.010(5) -0.007(5) C47 0.031(11) 0.069(14) 0.023(9) 0.013(9) -0.005(8) -0.039(10) C48 0.032(11) 0.034(11) 0.035(10) 0.005(8) -0.009(8) -0.019(8) C49 0.016(7) 0.037(8) 0.030(7) -0.009(6) -0.001(6) -0.014(6) C50 0.032(8) 0.031(8) 0.033(8) -0.004(7) -0.011(7) -0.001(7) C51 0.023(5) 0.024(5) 0.024(5) -0.002(4) -0.014(4) -0.013(4) C52 0.021(5) 0.026(5) 0.025(5) 0.001(4) -0.011(4) -0.011(4) C53 0.017(6) 0.026(6) 0.024(6) 0.005(5) -0.012(5) -0.009(5) C54 0.017(6) 0.027(6) 0.027(6) 0.006(5) -0.010(5) -0.010(5) C55 0.024(6) 0.028(6) 0.028(6) 0.003(5) -0.009(5) -0.012(5) C56 0.025(5) 0.024(5) 0.026(5) -0.001(4) -0.012(4) -0.011(4) C57 0.029(6) 0.031(6) 0.043(7) 0.007(5) -0.026(5) -0.016(5) C58 0.041(11) 0.029(10) 0.021(9) 0.008(7) -0.006(8) -0.025(8) C59 0.021(7) 0.026(7) 0.026(7) 0.002(6) -0.002(6) -0.009(6) C60 0.032(8) 0.022(7) 0.027(7) -0.004(6) -0.004(6) 0.005(6) C61 0.013(6) 0.008(5) 0.026(6) -0.004(5) -0.011(5) 0.002(5) C62 0.017(5) 0.016(5) 0.028(6) 0.002(5) -0.004(5) -0.005(5) C63 0.012(6) 0.018(6) 0.025(6) 0.002(5) -0.005(5) -0.005(5) C64 0.016(6) 0.024(6) 0.030(6) 0.004(5) -0.010(5) -0.007(5) C65 0.018(6) 0.023(6) 0.030(6) -0.003(5) -0.009(5) -0.006(5) C66 0.022(6) 0.018(5) 0.027(6) 0.000(5) -0.012(5) -0.002(5) C67 0.032(10) 0.035(10) 0.027(9) 0.007(8) -0.007(8) -0.021(8) C68 0.033(10) 0.017(8) 0.014(8) -0.006(6) -0.008(7) -0.009(7) C69 0.016(7) 0.017(7) 0.031(8) 0.003(6) 0.004(6) -0.010(6) C70 0.032(8) 0.027(7) 0.031(8) -0.003(6) -0.009(7) -0.003(6) C71 0.022(6) 0.029(6) 0.027(6) 0.005(6) -0.002(5) -0.008(5) C72 0.027(6) 0.029(6) 0.020(5) 0.003(5) -0.002(5) -0.010(5) C73 0.028(6) 0.026(6) 0.023(6) 0.005(5) -0.002(5) -0.012(5) C74 0.025(6) 0.026(6) 0.023(6) 0.002(5) -0.002(5) -0.011(5) C75 0.026(6) 0.023(6) 0.026(6) -0.002(5) -0.008(5) -0.009(5) C76 0.020(6) 0.028(6) 0.026(6) 0.004(5) -0.003(5) -0.007(5) C77 0.033(11) 0.061(14) 0.032(11) 0.007(10) -0.010(9) -0.027(10) C78 0.032(10) 0.035(10) 0.027(9) 0.013(8) -0.010(8) -0.024(8) C79 0.033(8) 0.029(8) 0.017(7) -0.004(6) 0.001(6) -0.013(7) C80 0.021(7) 0.040(8) 0.024(7) 0.003(7) -0.006(6) -0.010(6) N1 0.041(9) 0.019(7) 0.024(8) 0.004(6) -0.012(7) -0.016(7) N2 0.031(9) 0.046(10) 0.040(9) 0.021(8) -0.020(7) -0.030(8) N3 0.018(7) 0.027(8) 0.025(7) -0.001(6) -0.004(6) -0.013(6) N4 0.017(7) 0.032(8) 0.034(8) -0.013(7) -0.008(6) -0.005(6) N5 0.042(9) 0.023(8) 0.031(8) 0.010(6) -0.022(7) -0.023(7) N6 0.034(10) 0.045(10) 0.062(11) 0.018(9) -0.032(9) -0.019(8) N7 0.018(7) 0.028(8) 0.033(8) -0.002(6) -0.005(6) -0.014(6) N8 0.031(9) 0.023(8) 0.041(9) 0.007(7) -0.017(7) -0.014(6) N9 0.049(11) 0.031(9) 0.039(9) 0.022(7) -0.024(8) -0.026(8) N10 0.029(6) 0.035(6) 0.036(6) 0.011(5) -0.019(5) -0.019(5) N11 0.029(6) 0.042(6) 0.039(6) 0.013(5) -0.022(5) -0.017(5) N12 0.019(7) 0.018(7) 0.041(9) -0.008(6) -0.013(7) 0.000(6) N13 0.030(8) 0.028(8) 0.031(8) -0.007(7) -0.008(7) -0.013(7) N14 0.052(11) 0.057(11) 0.031(9) 0.009(8) -0.022(8) -0.041(9) N15 0.026(8) 0.027(8) 0.026(8) 0.003(6) -0.005(6) -0.014(6) N16 0.015(7) 0.026(8) 0.030(8) 0.007(6) -0.007(6) -0.009(6) N17 0.028(6) 0.032(5) 0.041(6) 0.010(5) -0.025(5) -0.016(5) N18 0.030(6) 0.032(6) 0.039(6) 0.011(5) -0.023(5) -0.015(5) N19 0.016(7) 0.033(8) 0.022(7) 0.011(6) -0.006(6) -0.010(6) N20 0.019(8) 0.027(8) 0.024(7) 0.001(6) -0.003(6) -0.001(6) N21 0.035(9) 0.033(9) 0.058(11) 0.012(8) -0.029(8) -0.019(7) N22 0.025(8) 0.027(8) 0.023(7) 0.002(6) -0.009(6) -0.004(6) N23 0.041(10) 0.037(9) 0.033(9) 0.011(7) -0.021(7) -0.017(8) N24 0.031(9) 0.033(9) 0.031(8) 0.009(7) -0.015(7) -0.018(7) O1 0.029(7) 0.025(7) 0.058(9) -0.001(6) -0.014(6) -0.007(6) O2 0.042(9) 0.040(8) 0.077(11) 0.025(7) -0.043(8) -0.011(7) O3 0.026(7) 0.026(6) 0.039(7) 0.011(5) -0.026(6) -0.015(5) O4 0.028(7) 0.017(6) 0.064(9) 0.010(6) -0.015(6) -0.011(5) O5 0.027(7) 0.035(7) 0.029(7) 0.003(5) -0.008(5) -0.011(5) O6 0.034(8) 0.099(12) 0.022(7) 0.023(7) -0.016(6) -0.041(8) O7 0.034(6) 0.053(7) 0.031(6) 0.004(5) -0.023(5) -0.005(5) O8 0.027(7) 0.049(8) 0.025(7) 0.006(6) -0.004(6) 0.005(6) O9 0.026(7) 0.058(9) 0.028(7) 0.004(6) -0.003(6) -0.029(6) O10 0.049(9) 0.082(11) 0.027(7) 0.003(7) -0.005(6) -0.037(8) O11 0.027(7) 0.043(8) 0.013(6) -0.008(5) -0.004(5) 0.005(6) O12 0.017(6) 0.039(7) 0.024(6) 0.007(5) -0.003(5) -0.003(5) O13 0.018(7) 0.062(10) 0.072(10) -0.028(8) 0.009(7) -0.018(7) O14 0.073(11) 0.023(7) 0.057(9) 0.020(6) -0.035(8) -0.011(7) O15 0.022(7) 0.039(7) 0.035(7) 0.009(6) -0.014(5) -0.014(6) O16 0.029(8) 0.035(8) 0.081(11) 0.004(7) -0.019(7) -0.009(6) O17 0.033(7) 0.021(6) 0.041(7) 0.001(5) 0.006(6) -0.016(5) O18 0.032(7) 0.009(6) 0.056(8) -0.001(5) -0.025(6) 0.004(5) O19 0.025(7) 0.026(7) 0.052(8) -0.010(6) -0.013(6) 0.000(5) O20 0.061(11) 0.041(9) 0.145(17) 0.026(10) -0.075(12) -0.024(8) O21 0.025(7) 0.054(8) 0.020(6) 0.016(6) -0.011(5) -0.025(6) O22 0.032(7) 0.033(7) 0.021(6) 0.011(5) -0.010(5) -0.017(6) O23 0.029(8) 0.064(10) 0.048(8) -0.019(7) -0.002(6) -0.024(7) O24 0.044(8) 0.064(10) 0.033(7) -0.001(7) -0.009(6) -0.038(7) O25 0.023(7) 0.035(7) 0.023(6) 0.003(5) 0.001(5) -0.008(5) O26 0.033(8) 0.103(13) 0.030(8) 0.015(8) -0.010(6) -0.038(8) O27 0.026(7) 0.073(10) 0.022(7) -0.007(6) -0.015(6) 0.001(7) O28 0.056(10) 0.070(11) 0.029(7) 0.000(7) -0.001(7) -0.029(8) O29 0.036(8) 0.024(7) 0.045(8) -0.008(6) 0.005(6) -0.008(6) O30 0.064(11) 0.024(7) 0.061(10) -0.001(7) -0.025(8) -0.009(7) O31 0.029(7) 0.036(7) 0.053(8) 0.010(6) -0.020(6) -0.025(6) O32 0.018(6) 0.021(6) 0.032(6) 0.018(5) -0.014(5) -0.010(5) O33 0.033(7) 0.024(6) 0.020(6) 0.001(5) -0.005(5) -0.012(5) O34 0.023(6) 0.024(6) 0.026(6) 0.001(5) -0.003(5) -0.001(5) O35 0.026(7) 0.041(8) 0.066(9) -0.021(7) -0.015(7) -0.011(6) O36 0.025(7) 0.060(9) 0.016(6) 0.006(6) -0.004(5) -0.012(6) O37 0.019(6) 0.017(6) 0.025(6) -0.011(5) 0.000(5) -0.010(5) O38 0.030(6) 0.024(6) 0.016(5) 0.010(5) -0.013(5) -0.020(5) O39 0.029(7) 0.026(7) 0.044(8) 0.010(6) -0.011(6) -0.006(5) O40 0.038(7) 0.070(8) 0.047(7) -0.032(6) -0.019(6) 0.001(6) O41 0.019(7) 0.041(8) 0.067(10) 0.006(7) -0.008(6) -0.009(6) O42 0.034(8) 0.043(8) 0.050(9) 0.008(7) -0.011(7) -0.009(6) O43 0.068(11) 0.060(10) 0.068(11) 0.032(8) -0.039(9) -0.033(9) O44 0.094(13) 0.051(10) 0.070(11) 0.012(8) -0.047(10) -0.041(9) O45 0.072(12) 0.088(13) 0.058(10) 0.026(9) -0.037(9) -0.044(10) O46 0.129(17) 0.078(13) 0.069(12) 0.004(10) -0.059(12) -0.053(12) O47 0.15(2) 0.105(16) 0.058(11) -0.007(11) 0.013(12) -0.104(16) O48 0.22(3) 0.114(19) 0.118(19) -0.003(15) -0.14(2) -0.012(19) _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 O34 1.931(11) . ? Zn1 O9 1.962(12) . ? Zn1 O17 2.007(12) 2_467 ? Zn1 N8 2.029(14) 1_455 ? Zn2 O19 1.964(12) 1_655 ? Zn2 O37 2.000(10) . ? Zn2 N15 2.038(14) . ? Zn2 O27 2.119(12) 1_454 ? Zn2 O28 2.345(14) 1_454 ? Zn2 C70 2.579(18) 1_454 ? Zn3 O33 1.922(11) . ? Zn3 O3 1.947(11) . ? Zn3 O11 1.996(11) . ? Zn3 N3 2.032(13) 1_655 ? Zn4 O31 1.950(13) . ? Zn4 O38 1.957(10) . ? Zn4 O24 2.011(13) . ? Zn4 N24 2.015(14) 1_455 ? Zn5 O34 1.943(11) 2_577 ? Zn5 O15 1.979(12) 1_655 ? Zn5 O7 2.040(13) 2_676 ? Zn5 N12 2.067(14) . ? Zn5 C20 2.591(18) 2_676 ? Zn6 O25 1.954(11) 1_455 ? Zn6 O38 1.995(10) . ? Zn6 N20 2.031(14) . ? Zn6 O1 2.050(12) 2_577 ? Zn6 C9 2.596(18) 2_577 ? Zn7 O33 1.942(11) . ? Zn7 O5 1.961(12) . ? Zn7 O29 2.031(12) 2_667 ? Zn7 N5 2.037(14) 1_455 ? Zn8 O37 2.006(10) . ? Zn8 O14 2.014(13) . ? Zn8 O21 2.019(11) 1_455 ? Zn8 N17 2.035(13) . ? Zn9 O22 2.001(11) 1_455 ? Zn9 O36 2.039(11) . ? Zn9 O12 2.096(11) . ? Zn9 O35 2.150(12) . ? Zn9 O37 2.161(11) . ? Zn9 O13 2.210(14) . ? Zn10 O32 2.006(10) . ? Zn10 O39 2.041(11) . ? Zn10 O40 2.132(14) . ? Zn10 O18 2.146(13) 2_667 ? Zn10 O23 2.148(13) . ? Zn10 O38 2.178(11) . ? C1 C6 1.40(2) . ? C1 C2 1.41(2) . ? C1 H1 0.9300 . ? C2 C3 1.41(2) . ? C2 C9 1.50(2) . ? C3 C4 1.36(2) . ? C3 H3 0.9300 . ? C4 C5 1.34(2) . ? C4 N1 1.44(2) . ? C5 C6 1.38(2) . ? C5 H5 0.9300 . ? C6 C10 1.51(2) . ? C7 N2 1.26(2) . ? C7 N1 1.37(2) . ? C7 H7 0.9300 . ? C8 N3 1.30(2) . ? C8 N1 1.30(2) . ? C8 H8 0.9300 . ? C9 O1 1.21(2) . ? C9 O2 1.27(2) . ? C9 Zn6 2.596(18) 2_577 ? C10 O4 1.256(19) . ? C10 O3 1.274(19) . ? C11 C12 1.38(2) . ? C11 C16 1.41(2) . ? C11 H11 0.9300 . ? C12 C13 1.40(2) . ? C12 C19 1.50(2) . ? C13 C14 1.41(2) . ? C13 H13 0.9300 . ? C14 C15 1.37(2) . ? C14 N4 1.42(2) . ? C15 C16 1.35(2) . ? C15 H15 0.9300 . ? C16 C20 1.52(2) . ? C17 N5 1.30(2) . ? C17 N4 1.34(2) . ? C17 H17 0.9300 . ? C18 N6 1.30(2) . ? C18 N4 1.38(2) . ? C18 H18 0.9300 . ? C19 O6 1.226(19) . ? C19 O5 1.261(19) . ? C20 O8 1.22(2) . ? C20 O7 1.24(2) . ? C20 Zn5 2.591(18) 2_676 ? C21 C22 1.37(2) . ? C21 C26 1.38(2) . ? C21 H21 0.9300 . ? C22 C23 1.40(2) . ? C22 C29 1.51(2) . ? C23 C24 1.35(2) . ? C23 H23 0.9300 . ? C24 C25 1.41(2) . ? C24 N7 1.42(2) . ? C25 C26 1.38(2) . ? C25 H25 0.9300 . ? C26 C30 1.50(2) . ? C27 N8 1.28(2) . ? C27 N7 1.33(2) . ? C27 H27 0.9300 . ? C28 N9 1.29(2) . ? C28 N7 1.37(2) . ? C28 H28 0.9300 . ? C29 O10 1.25(2) . ? C29 O9 1.28(2) . ? C30 O12 1.229(19) . ? C30 O11 1.267(19) . ? C31 C36 1.36(2) . ? C31 C32 1.41(2) . ? C31 H31 0.9300 . ? C32 C33 1.37(2) . ? C32 C39 1.53(2) . ? C33 C34 1.37(2) . ? C33 H33 0.9300 . ? C34 C35 1.38(2) . ? C34 N10 1.43(2) . ? C35 C36 1.42(2) . ? C35 H35 0.9300 . ? C36 C40 1.54(2) . ? C37 N11 1.29(2) . ? C37 N10 1.41(2) . ? C37 H37 0.9300 . ? C38 N10 1.31(2) . ? C38 N12 1.34(2) . ? C38 H38 0.9300 . ? C39 O13 1.26(2) . ? C39 O14 1.28(2) . ? C40 O16 1.22(2) . ? C40 O15 1.228(19) . ? C41 C46 1.37(2) . ? C41 C42 1.38(2) . ? C41 H41 0.9300 . ? C42 C43 1.37(2) . ? C42 C49 1.49(2) . ? C43 C44 1.38(2) . ? C43 H43 0.9300 . ? C44 C45 1.43(2) . ? C44 N13 1.44(2) . ? C45 C46 1.38(2) . ? C45 H45 0.9300 . ? C46 C50 1.53(2) . ? C47 N14 1.29(2) . ? C47 N13 1.33(2) . ? C47 H47 0.9300 . ? C48 N15 1.29(2) . ? C48 N13 1.36(2) . ? C48 H48 0.9300 . ? C49 O18 1.25(2) . ? C49 O17 1.277(19) . ? C50 O20 1.20(2) . ? C50 O19 1.26(2) . ? C51 C52 1.39(2) . ? C51 C56 1.40(2) . ? C51 H51 0.9300 . ? C52 C53 1.40(2) . ? C52 C59 1.48(2) . ? C53 C54 1.34(2) . ? C53 H53 0.9300 . ? C54 C55 1.35(2) . ? C54 N16 1.46(2) . ? C55 C56 1.41(2) . ? C55 H55 0.9300 . ? C56 C60 1.49(2) . ? C57 N17 1.30(2) . ? C57 N16 1.35(2) . ? C57 H57 0.9300 . ? C58 N18 1.30(2) . ? C58 N16 1.36(2) . ? C58 H58 0.9300 . ? C59 O22 1.240(19) . ? C59 O21 1.27(2) . ? C60 O24 1.28(2) . ? C60 O23 1.29(2) . ? C61 C66 1.38(2) . ? C61 C62 1.41(2) . ? C61 H61 0.9300 . ? C62 C63 1.40(2) . ? C62 C69 1.51(2) . ? C63 C64 1.41(2) . ? C63 H63 0.9300 . ? C64 C65 1.37(2) . ? C64 N19 1.43(2) . ? C65 C66 1.38(2) . ? C65 H65 0.9300 . ? C66 C70 1.47(2) . ? C67 N20 1.34(2) . ? C67 N19 1.35(2) . ? C67 H67 0.9300 . ? C68 N19 1.33(2) . ? C68 N21 1.36(2) . ? C68 H68 0.9300 . ? C69 O26 1.22(2) . ? C69 O25 1.27(2) . ? C70 O27 1.22(2) . ? C70 O28 1.28(2) . ? C70 Zn2 2.579(18) 1_656 ? C71 C72 1.36(2) . ? C71 C76 1.41(2) . ? C71 H71 0.9300 . ? C72 C73 1.39(2) . ? C72 C79 1.53(2) . ? C73 C74 1.41(2) . ? C73 H73 0.9300 . ? C74 C75 1.37(2) . ? C74 N22 1.43(2) . ? C75 C76 1.38(2) . ? C75 H75 0.9300 . ? C76 C80 1.49(2) . ? C77 N23 1.30(2) . ? C77 N22 1.30(2) . ? C77 H77 0.9300 . ? C78 N24 1.29(2) . ? C78 N22 1.35(2) . ? C78 H78 0.9300 . ? C79 O30 1.22(2) . ? C79 O29 1.23(2) . ? C80 O32 1.22(2) . ? C80 O31 1.31(2) . ? N2 N3 1.354(19) . ? N3 Zn3 2.032(13) 1_455 ? N5 N6 1.39(2) . ? N5 Zn7 2.037(14) 1_655 ? N8 N9 1.415(19) . ? N8 Zn1 2.029(14) 1_655 ? N11 N12 1.38(2) . ? N14 N15 1.382(19) . ? N17 N18 1.363(19) . ? N20 N21 1.34(2) . ? N23 N24 1.348(19) . ? N24 Zn4 2.015(14) 1_655 ? O1 Zn6 2.050(12) 2_577 ? O7 Zn5 2.040(13) 2_676 ? O15 Zn5 1.979(12) 1_455 ? O17 Zn1 2.007(12) 2_467 ? O18 Zn10 2.146(13) 2_667 ? O19 Zn2 1.964(12) 1_455 ? O21 Zn8 2.019(11) 1_655 ? O22 Zn9 2.001(11) 1_655 ? O25 Zn6 1.954(11) 1_655 ? O27 Zn2 2.119(12) 1_656 ? O28 Zn2 2.345(14) 1_656 ? O29 Zn7 2.031(12) 2_667 ? O34 Zn5 1.943(11) 2_577 ? O35 H35A 0.8500 . ? O35 H35B 0.8501 . ? O36 H36A 0.8498 . ? O36 H36B 0.8500 . ? O39 H39A 0.8501 . ? O39 H39B 0.8499 . ? 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 O34 Zn1 O9 117.0(5) . . ? O34 Zn1 O17 109.1(5) . 2_467 ? O9 Zn1 O17 103.0(5) . 2_467 ? O34 Zn1 N8 110.7(6) . 1_455 ? O9 Zn1 N8 100.1(6) . 1_455 ? O17 Zn1 N8 116.8(6) 2_467 1_455 ? O19 Zn2 O37 112.6(5) 1_655 . ? O19 Zn2 N15 100.8(6) 1_655 . ? O37 Zn2 N15 107.5(5) . . ? O19 Zn2 O27 99.3(5) 1_655 1_454 ? O37 Zn2 O27 99.4(5) . 1_454 ? N15 Zn2 O27 136.7(5) . 1_454 ? O19 Zn2 O28 141.6(5) 1_655 1_454 ? O37 Zn2 O28 102.0(5) . 1_454 ? N15 Zn2 O28 83.5(5) . 1_454 ? O27 Zn2 O28 57.7(5) 1_454 1_454 ? O19 Zn2 C70 121.9(6) 1_655 1_454 ? O37 Zn2 C70 102.5(5) . 1_454 ? N15 Zn2 C70 111.1(6) . 1_454 ? O27 Zn2 C70 28.1(5) 1_454 1_454 ? O28 Zn2 C70 29.6(5) 1_454 1_454 ? O33 Zn3 O3 116.0(5) . . ? O33 Zn3 O11 108.5(5) . . ? O3 Zn3 O11 104.6(5) . . ? O33 Zn3 N3 112.9(5) . 1_655 ? O3 Zn3 N3 99.8(5) . 1_655 ? O11 Zn3 N3 114.8(5) . 1_655 ? O31 Zn4 O38 106.6(5) . . ? O31 Zn4 O24 122.7(6) . . ? O38 Zn4 O24 105.9(5) . . ? O31 Zn4 N24 101.9(5) . 1_455 ? O38 Zn4 N24 129.1(6) . 1_455 ? O24 Zn4 N24 92.2(5) . 1_455 ? O34 Zn5 O15 111.9(5) 2_577 1_655 ? O34 Zn5 O7 102.0(5) 2_577 2_676 ? O15 Zn5 O7 100.2(5) 1_655 2_676 ? O34 Zn5 N12 119.8(5) 2_577 . ? O15 Zn5 N12 99.3(5) 1_655 . ? O7 Zn5 N12 122.0(5) 2_676 . ? O34 Zn5 C20 98.0(5) 2_577 2_676 ? O15 Zn5 C20 126.3(5) 1_655 2_676 ? O7 Zn5 C20 28.1(5) 2_676 2_676 ? N12 Zn5 C20 103.0(6) . 2_676 ? O25 Zn6 O38 113.3(5) 1_455 . ? O25 Zn6 N20 99.7(5) 1_455 . ? O38 Zn6 N20 107.3(5) . . ? O25 Zn6 O1 104.5(5) 1_455 2_577 ? O38 Zn6 O1 102.4(5) . 2_577 ? N20 Zn6 O1 129.9(5) . 2_577 ? O25 Zn6 C9 126.5(5) 1_455 2_577 ? O38 Zn6 C9 102.9(5) . 2_577 ? N20 Zn6 C9 105.7(6) . 2_577 ? O1 Zn6 C9 27.1(5) 2_577 2_577 ? O33 Zn7 O5 118.2(5) . . ? O33 Zn7 O29 101.7(5) . 2_667 ? O5 Zn7 O29 102.9(5) . 2_667 ? O33 Zn7 N5 113.0(6) . 1_455 ? O5 Zn7 N5 98.6(5) . 1_455 ? O29 Zn7 N5 123.2(5) 2_667 1_455 ? O37 Zn8 O14 103.8(5) . . ? O37 Zn8 O21 101.6(4) . 1_455 ? O14 Zn8 O21 126.5(6) . 1_455 ? O37 Zn8 N17 138.5(6) . . ? O14 Zn8 N17 90.5(6) . . ? O21 Zn8 N17 100.4(5) 1_455 . ? O22 Zn9 O36 173.0(5) 1_455 . ? O22 Zn9 O12 91.6(5) 1_455 . ? O36 Zn9 O12 93.1(5) . . ? O22 Zn9 O35 86.6(5) 1_455 . ? O36 Zn9 O35 88.6(5) . . ? O12 Zn9 O35 85.8(5) . . ? O22 Zn9 O37 87.8(4) 1_455 . ? O36 Zn9 O37 88.8(4) . . ? O12 Zn9 O37 167.4(4) . . ? O35 Zn9 O37 106.7(4) . . ? O22 Zn9 O13 99.1(5) 1_455 . ? O36 Zn9 O13 86.4(5) . . ? O12 Zn9 O13 85.9(5) . . ? O35 Zn9 O13 170.0(6) . . ? O37 Zn9 O13 81.8(5) . . ? O32 Zn10 O39 170.8(5) . . ? O32 Zn10 O40 88.8(5) . . ? O39 Zn10 O40 87.9(5) . . ? O32 Zn10 O18 92.9(4) . 2_667 ? O39 Zn10 O18 95.3(5) . 2_667 ? O40 Zn10 O18 83.5(5) . 2_667 ? O32 Zn10 O23 98.1(5) . . ? O39 Zn10 O23 86.9(5) . . ? O40 Zn10 O23 166.2(6) . . ? O18 Zn10 O23 84.3(5) 2_667 . ? O32 Zn10 O38 85.4(4) . . ? O39 Zn10 O38 87.5(5) . . ? O40 Zn10 O38 108.9(5) . . ? O18 Zn10 O38 167.5(4) 2_667 . ? O23 Zn10 O38 83.7(4) . . ? C6 C1 C2 120.0(15) . . ? C6 C1 H1 120.0 . . ? C2 C1 H1 120.0 . . ? C3 C2 C1 118.3(15) . . ? C3 C2 C9 119.6(15) . . ? C1 C2 C9 122.0(15) . . ? C4 C3 C2 119.1(16) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C5 C4 C3 122.9(16) . . ? C5 C4 N1 120.4(15) . . ? C3 C4 N1 116.6(15) . . ? C4 C5 C6 120.4(15) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 119.2(15) . . ? C5 C6 C10 120.9(14) . . ? C1 C6 C10 119.7(14) . . ? N2 C7 N1 111.9(17) . . ? N2 C7 H7 124.0 . . ? N1 C7 H7 124.0 . . ? N3 C8 N1 111.3(15) . . ? N3 C8 H8 124.4 . . ? N1 C8 H8 124.4 . . ? O1 C9 O2 123.1(17) . . ? O1 C9 C2 120.2(16) . . ? O2 C9 C2 116.4(16) . . ? O1 C9 Zn6 50.5(9) . 2_577 ? O2 C9 Zn6 72.7(10) . 2_577 ? C2 C9 Zn6 170.5(13) . 2_577 ? O4 C10 O3 124.1(15) . . ? O4 C10 C6 118.1(14) . . ? O3 C10 C6 117.7(14) . . ? C12 C11 C16 119.9(16) . . ? C12 C11 H11 120.0 . . ? C16 C11 H11 120.0 . . ? C11 C12 C13 120.2(16) . . ? C11 C12 C19 120.7(15) . . ? C13 C12 C19 119.1(14) . . ? C12 C13 C14 118.4(15) . . ? C12 C13 H13 120.8 . . ? C14 C13 H13 120.8 . . ? C15 C14 C13 120.5(15) . . ? C15 C14 N4 121.0(14) . . ? C13 C14 N4 118.3(14) . . ? C16 C15 C14 121.0(15) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C11 119.8(15) . . ? C15 C16 C20 118.8(15) . . ? C11 C16 C20 121.5(16) . . ? N5 C17 N4 113.3(15) . . ? N5 C17 H17 123.4 . . ? N4 C17 H17 123.4 . . ? N6 C18 N4 110.9(17) . . ? N6 C18 H18 124.5 . . ? N4 C18 H18 124.5 . . ? O6 C19 O5 122.8(16) . . ? O6 C19 C12 120.0(14) . . ? O5 C19 C12 117.2(14) . . ? O8 C20 O7 122.2(16) . . ? O8 C20 C16 118.5(16) . . ? O7 C20 C16 119.1(16) . . ? O8 C20 Zn5 71.9(10) . 2_676 ? O7 C20 Zn5 50.5(9) . 2_676 ? C16 C20 Zn5 169.6(13) . 2_676 ? C22 C21 C26 121.4(18) . . ? C22 C21 H21 119.3 . . ? C26 C21 H21 119.3 . . ? C21 C22 C23 119.0(16) . . ? C21 C22 C29 121.4(16) . . ? C23 C22 C29 119.3(15) . . ? C24 C23 C22 120.5(15) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 119.9(16) . . ? C23 C24 N7 121.0(15) . . ? C25 C24 N7 119.0(15) . . ? C26 C25 C24 119.8(15) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C21 119.3(15) . . ? C25 C26 C30 116.1(14) . . ? C21 C26 C30 124.6(15) . . ? N8 C27 N7 111.7(15) . . ? N8 C27 H27 124.2 . . ? N7 C27 H27 124.2 . . ? N9 C28 N7 111.5(16) . . ? N9 C28 H28 124.2 . . ? N7 C28 H28 124.2 . . ? O10 C29 O9 123.6(17) . . ? O10 C29 C22 120.9(17) . . ? O9 C29 C22 115.3(15) . . ? O12 C30 O11 123.0(14) . . ? O12 C30 C26 118.8(14) . . ? O11 C30 C26 118.2(14) . . ? C36 C31 C32 119.9(15) . . ? C36 C31 H31 120.1 . . ? C32 C31 H31 120.1 . . ? C33 C32 C31 119.8(15) . . ? C33 C32 C39 123.8(16) . . ? C31 C32 C39 116.1(15) . . ? C34 C33 C32 119.4(16) . . ? C34 C33 H33 120.3 . . ? C32 C33 H33 120.3 . . ? C33 C34 C35 123.0(15) . . ? C33 C34 N10 119.7(15) . . ? C35 C34 N10 117.3(14) . . ? C34 C35 C36 117.0(15) . . ? C34 C35 H35 121.5 . . ? C36 C35 H35 121.5 . . ? C31 C36 C35 120.7(15) . . ? C31 C36 C40 118.7(14) . . ? C35 C36 C40 120.4(14) . . ? N11 C37 N10 109.8(16) . . ? N11 C37 H37 125.1 . . ? N10 C37 H37 125.1 . . ? N10 C38 N12 110.2(15) . . ? N10 C38 H38 124.9 . . ? N12 C38 H38 124.9 . . ? O13 C39 O14 125.5(17) . . ? O13 C39 C32 115.9(16) . . ? O14 C39 C32 118.4(16) . . ? O16 C40 O15 126.1(17) . . ? O16 C40 C36 118.1(15) . . ? O15 C40 C36 115.8(14) . . ? C46 C41 C42 120.7(16) . . ? C46 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C43 C42 C41 119.3(16) . . ? C43 C42 C49 115.6(15) . . ? C41 C42 C49 125.1(15) . . ? C42 C43 C44 120.7(16) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C43 C44 C45 120.4(15) . . ? C43 C44 N13 118.0(15) . . ? C45 C44 N13 121.6(14) . . ? C46 C45 C44 117.0(15) . . ? C46 C45 H45 121.5 . . ? C44 C45 H45 121.5 . . ? C41 C46 C45 121.6(16) . . ? C41 C46 C50 122.3(16) . . ? C45 C46 C50 116.0(16) . . ? N14 C47 N13 112.7(15) . . ? N14 C47 H47 123.6 . . ? N13 C47 H47 123.6 . . ? N15 C48 N13 109.4(16) . . ? N15 C48 H48 125.3 . . ? N13 C48 H48 125.3 . . ? O18 C49 O17 122.6(16) . . ? O18 C49 C42 119.8(14) . . ? O17 C49 C42 117.5(15) . . ? O20 C50 O19 125.4(18) . . ? O20 C50 C46 119.5(17) . . ? O19 C50 C46 115.0(16) . . ? C52 C51 C56 121.0(15) . . ? C52 C51 H51 119.5 . . ? C56 C51 H51 119.5 . . ? C51 C52 C53 117.6(15) . . ? C51 C52 C59 121.8(15) . . ? C53 C52 C59 120.6(15) . . ? C54 C53 C52 121.3(15) . . ? C54 C53 H53 119.4 . . ? C52 C53 H53 119.4 . . ? C53 C54 C55 121.7(15) . . ? C53 C54 N16 121.0(14) . . ? C55 C54 N16 117.2(14) . . ? C54 C55 C56 120.0(16) . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C51 C56 C55 118.3(15) . . ? C51 C56 C60 117.6(15) . . ? C55 C56 C60 124.0(16) . . ? N17 C57 N16 108.4(15) . . ? N17 C57 H57 125.8 . . ? N16 C57 H57 125.8 . . ? N18 C58 N16 110.2(15) . . ? N18 C58 H58 124.9 . . ? N16 C58 H58 124.9 . . ? O22 C59 O21 128.7(15) . . ? O22 C59 C52 115.5(15) . . ? O21 C59 C52 115.6(14) . . ? O24 C60 O23 123.1(16) . . ? O24 C60 C56 120.0(17) . . ? O23 C60 C56 116.8(16) . . ? C66 C61 C62 120.4(14) . . ? C66 C61 H61 119.8 . . ? C62 C61 H61 119.8 . . ? C63 C62 C61 121.0(14) . . ? C63 C62 C69 117.9(14) . . ? C61 C62 C69 121.1(14) . . ? C62 C63 C64 116.4(14) . . ? C62 C63 H63 121.8 . . ? C64 C63 H63 121.8 . . ? C65 C64 C63 122.0(15) . . ? C65 C64 N19 119.3(14) . . ? C63 C64 N19 118.6(14) . . ? C64 C65 C66 120.9(16) . . ? C64 C65 H65 119.5 . . ? C66 C65 H65 119.5 . . ? C61 C66 C65 119.1(15) . . ? C61 C66 C70 121.5(15) . . ? C65 C66 C70 119.3(16) . . ? N20 C67 N19 107.8(15) . . ? N20 C67 H67 126.1 . . ? N19 C67 H67 126.1 . . ? N19 C68 N21 107.2(14) . . ? N19 C68 H68 126.4 . . ? N21 C68 H68 126.4 . . ? O26 C69 O25 125.6(15) . . ? O26 C69 C62 118.6(15) . . ? O25 C69 C62 115.8(15) . . ? O27 C70 O28 119.6(17) . . ? O27 C70 C66 122.2(17) . . ? O28 C70 C66 118.2(16) . . ? O27 C70 Zn2 54.6(9) . 1_656 ? O28 C70 Zn2 65.0(10) . 1_656 ? C66 C70 Zn2 176.5(13) . 1_656 ? C72 C71 C76 120.5(17) . . ? C72 C71 H71 119.7 . . ? C76 C71 H71 119.7 . . ? C71 C72 C73 120.8(16) . . ? C71 C72 C79 124.1(16) . . ? C73 C72 C79 115.1(15) . . ? C72 C73 C74 118.4(16) . . ? C72 C73 H73 120.8 . . ? C74 C73 H73 120.8 . . ? C75 C74 C73 120.7(16) . . ? C75 C74 N22 122.1(15) . . ? C73 C74 N22 117.2(15) . . ? C74 C75 C76 119.6(16) . . ? C74 C75 H75 120.2 . . ? C76 C75 H75 120.2 . . ? C75 C76 C71 119.4(16) . . ? C75 C76 C80 117.0(15) . . ? C71 C76 C80 123.3(16) . . ? N23 C77 N22 111.2(17) . . ? N23 C77 H77 124.4 . . ? N22 C77 H77 124.4 . . ? N24 C78 N22 110.1(15) . . ? N24 C78 H78 124.9 . . ? N22 C78 H78 124.9 . . ? O30 C79 O29 123.2(17) . . ? O30 C79 C72 117.9(16) . . ? O29 C79 C72 118.8(16) . . ? O32 C80 O31 125.2(16) . . ? O32 C80 C76 117.0(15) . . ? O31 C80 C76 117.7(15) . . ? C8 N1 C7 103.0(15) . . ? C8 N1 C4 130.0(14) . . ? C7 N1 C4 126.3(14) . . ? C7 N2 N3 105.9(14) . . ? C8 N3 N2 107.8(13) . . ? C8 N3 Zn3 132.5(11) . 1_455 ? N2 N3 Zn3 119.4(10) . 1_455 ? C17 N4 C18 102.8(14) . . ? C17 N4 C14 130.6(15) . . ? C18 N4 C14 126.3(15) . . ? C17 N5 N6 105.7(14) . . ? C17 N5 Zn7 131.9(12) . 1_655 ? N6 N5 Zn7 122.3(10) . 1_655 ? C18 N6 N5 107.2(15) . . ? C27 N7 C28 104.3(15) . . ? C27 N7 C24 128.3(14) . . ? C28 N7 C24 126.3(15) . . ? C27 N8 N9 107.2(14) . . ? C27 N8 Zn1 134.3(12) . 1_655 ? N9 N8 Zn1 118.2(10) . 1_655 ? C28 N9 N8 105.1(14) . . ? C38 N10 C37 105.3(14) . . ? C38 N10 C34 130.1(14) . . ? C37 N10 C34 124.5(14) . . ? C37 N11 N12 106.8(14) . . ? C38 N12 N11 107.4(14) . . ? C38 N12 Zn5 129.5(12) . . ? N11 N12 Zn5 123.1(10) . . ? C47 N13 C48 104.4(14) . . ? C47 N13 C44 128.9(15) . . ? C48 N13 C44 126.3(15) . . ? C47 N14 N15 104.8(14) . . ? C48 N15 N14 108.7(14) . . ? C48 N15 Zn2 128.8(12) . . ? N14 N15 Zn2 122.5(11) . . ? C57 N16 C58 105.6(14) . . ? C57 N16 C54 126.8(14) . . ? C58 N16 C54 127.6(14) . . ? C57 N17 N18 109.3(13) . . ? C57 N17 Zn8 125.8(12) . . ? N18 N17 Zn8 124.6(10) . . ? C58 N18 N17 106.4(13) . . ? C68 N19 C67 108.7(14) . . ? C68 N19 C64 122.6(13) . . ? C67 N19 C64 128.4(14) . . ? C67 N20 N21 108.2(14) . . ? C67 N20 Zn6 127.6(12) . . ? N21 N20 Zn6 124.1(11) . . ? N20 N21 C68 108.2(13) . . ? C77 N22 C78 104.7(15) . . ? C77 N22 C74 126.7(15) . . ? C78 N22 C74 127.9(14) . . ? C77 N23 N24 106.7(14) . . ? C78 N24 N23 107.0(14) . . ? C78 N24 Zn4 126.8(12) . 1_655 ? N23 N24 Zn4 126.2(11) . 1_655 ? C9 O1 Zn6 102.4(11) . 2_577 ? C10 O3 Zn3 115.1(10) . . ? C19 O5 Zn7 114.4(11) . . ? C20 O7 Zn5 101.4(11) . 2_676 ? C29 O9 Zn1 112.4(11) . . ? C30 O11 Zn3 111.3(10) . . ? C30 O12 Zn9 140.4(11) . . ? C39 O13 Zn9 145.6(12) . . ? C39 O14 Zn8 105.7(12) . . ? C40 O15 Zn5 118.1(11) . 1_455 ? C49 O17 Zn1 109.6(11) . 2_467 ? C49 O18 Zn10 141.2(12) . 2_667 ? C50 O19 Zn2 115.2(11) . 1_455 ? C59 O21 Zn8 123.5(10) . 1_655 ? C59 O22 Zn9 135.0(11) . 1_655 ? C60 O23 Zn10 147.1(12) . . ? C60 O24 Zn4 107.7(11) . . ? C69 O25 Zn6 116.0(10) . 1_655 ? C70 O27 Zn2 97.3(12) . 1_656 ? C70 O28 Zn2 85.4(11) . 1_656 ? C79 O29 Zn7 103.3(11) . 2_667 ? C80 O31 Zn4 120.8(11) . . ? C80 O32 Zn10 139.6(11) . . ? Zn3 O33 Zn7 128.1(6) . . ? Zn1 O34 Zn5 130.0(6) . 2_577 ? Zn9 O35 H35A 108.7 . . ? Zn9 O35 H35B 109.7 . . ? H35A O35 H35B 109.5 . . ? Zn9 O36 H36A 108.9 . . ? Zn9 O36 H36B 109.9 . . ? H36A O36 H36B 109.5 . . ? Zn2 O37 Zn8 119.8(5) . . ? Zn2 O37 Zn9 119.2(5) . . ? Zn8 O37 Zn9 103.9(4) . . ? Zn4 O38 Zn6 121.7(5) . . ? Zn4 O38 Zn10 102.0(5) . . ? Zn6 O38 Zn10 119.7(5) . . ? Zn10 O39 H39A 108.7 . . ? Zn10 O39 H39B 109.4 . . ? H39A O39 H39B 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 C6 C1 C2 C3 0(3) . . . . ? C6 C1 C2 C9 177.7(16) . . . . ? C1 C2 C3 C4 -1(3) . . . . ? C9 C2 C3 C4 -178.5(16) . . . . ? C2 C3 C4 C5 3(3) . . . . ? C2 C3 C4 N1 -179.8(15) . . . . ? C3 C4 C5 C6 -4(3) . . . . ? N1 C4 C5 C6 179.2(15) . . . . ? C4 C5 C6 C1 3(3) . . . . ? C4 C5 C6 C10 178.5(16) . . . . ? C2 C1 C6 C5 -1(3) . . . . ? C2 C1 C6 C10 -177.0(15) . . . . ? C3 C2 C9 O1 -169.9(17) . . . . ? C1 C2 C9 O1 13(3) . . . . ? C3 C2 C9 O2 4(3) . . . . ? C1 C2 C9 O2 -172.8(17) . . . . ? C3 C2 C9 Zn6 -160(7) . . . 2_577 ? C1 C2 C9 Zn6 23(9) . . . 2_577 ? C5 C6 C10 O4 -1(2) . . . . ? C1 C6 C10 O4 175.3(16) . . . . ? C5 C6 C10 O3 -178.4(15) . . . . ? C1 C6 C10 O3 -3(2) . . . . ? C16 C11 C12 C13 2(3) . . . . ? C16 C11 C12 C19 -175.8(15) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C19 C12 C13 C14 176.6(15) . . . . ? C12 C13 C14 C15 1(2) . . . . ? C12 C13 C14 N4 176.7(15) . . . . ? C13 C14 C15 C16 -2(3) . . . . ? N4 C14 C15 C16 -177.6(15) . . . . ? C14 C15 C16 C11 3(3) . . . . ? C14 C15 C16 C20 -176.0(15) . . . . ? C12 C11 C16 C15 -3(3) . . . . ? C12 C11 C16 C20 176.3(15) . . . . ? C11 C12 C19 O6 179.2(17) . . . . ? C13 C12 C19 O6 1(3) . . . . ? C11 C12 C19 O5 0(2) . . . . ? C13 C12 C19 O5 -177.5(15) . . . . ? C15 C16 C20 O8 19(2) . . . . ? C11 C16 C20 O8 -160.3(17) . . . . ? C15 C16 C20 O7 -156.4(17) . . . . ? C11 C16 C20 O7 24(3) . . . . ? C15 C16 C20 Zn5 -159(6) . . . 2_676 ? C11 C16 C20 Zn5 22(8) . . . 2_676 ? C26 C21 C22 C23 -3(3) . . . . ? C26 C21 C22 C29 -177.0(17) . . . . ? C21 C22 C23 C24 4(3) . . . . ? C29 C22 C23 C24 178.6(16) . . . . ? C22 C23 C24 C25 -4(3) . . . . ? C22 C23 C24 N7 178.2(16) . . . . ? C23 C24 C25 C26 2(3) . . . . ? N7 C24 C25 C26 179.8(16) . . . . ? C24 C25 C26 C21 0(3) . . . . ? C24 C25 C26 C30 -178.1(15) . . . . ? C22 C21 C26 C25 1(3) . . . . ? C22 C21 C26 C30 178.5(16) . . . . ? C21 C22 C29 O10 171.6(18) . . . . ? C23 C22 C29 O10 -2(3) . . . . ? C21 C22 C29 O9 -2(3) . . . . ? C23 C22 C29 O9 -176.5(16) . . . . ? C25 C26 C30 O12 29(2) . . . . ? C21 C26 C30 O12 -148.5(17) . . . . ? C25 C26 C30 O11 -152.1(16) . . . . ? C21 C26 C30 O11 30(2) . . . . ? C36 C31 C32 C33 1(3) . . . . ? C36 C31 C32 C39 -172.9(15) . . . . ? C31 C32 C33 C34 3(3) . . . . ? C39 C32 C33 C34 176.0(16) . . . . ? C32 C33 C34 C35 -2(3) . . . . ? C32 C33 C34 N10 -178.7(16) . . . . ? C33 C34 C35 C36 -3(3) . . . . ? N10 C34 C35 C36 174.3(15) . . . . ? C32 C31 C36 C35 -6(3) . . . . ? C32 C31 C36 C40 177.9(15) . . . . ? C34 C35 C36 C31 7(2) . . . . ? C34 C35 C36 C40 -177.0(15) . . . . ? C33 C32 C39 O13 -172.0(17) . . . . ? C31 C32 C39 O13 2(2) . . . . ? C33 C32 C39 O14 13(3) . . . . ? C31 C32 C39 O14 -173.2(16) . . . . ? C31 C36 C40 O16 -177.6(17) . . . . ? C35 C36 C40 O16 6(2) . . . . ? C31 C36 C40 O15 3(2) . . . . ? C35 C36 C40 O15 -173.7(15) . . . . ? C46 C41 C42 C43 6(2) . . . . ? C46 C41 C42 C49 -175.6(16) . . . . ? C41 C42 C43 C44 -2(2) . . . . ? C49 C42 C43 C44 179.8(15) . . . . ? C42 C43 C44 C45 -1(3) . . . . ? C42 C43 C44 N13 179.7(15) . . . . ? C43 C44 C45 C46 1(2) . . . . ? N13 C44 C45 C46 179.3(15) . . . . ? C42 C41 C46 C45 -7(3) . . . . ? C42 C41 C46 C50 175.6(15) . . . . ? C44 C45 C46 C41 4(2) . . . . ? C44 C45 C46 C50 -179.1(15) . . . . ? C43 C42 C49 O18 -31(2) . . . . ? C41 C42 C49 O18 151.0(17) . . . . ? C43 C42 C49 O17 152.7(16) . . . . ? C41 C42 C49 O17 -25(3) . . . . ? C41 C46 C50 O20 172.0(19) . . . . ? C45 C46 C50 O20 -5(3) . . . . ? C41 C46 C50 O19 -8(2) . . . . ? C45 C46 C50 O19 174.5(16) . . . . ? C56 C51 C52 C53 -4(2) . . . . ? C56 C51 C52 C59 175.6(15) . . . . ? C51 C52 C53 C54 2(2) . . . . ? C59 C52 C53 C54 -178.0(16) . . . . ? C52 C53 C54 C55 1(3) . . . . ? C52 C53 C54 N16 -178.6(15) . . . . ? C53 C54 C55 C56 -2(3) . . . . ? N16 C54 C55 C56 177.6(15) . . . . ? C52 C51 C56 C55 3(2) . . . . ? C52 C51 C56 C60 -173.9(15) . . . . ? C54 C55 C56 C51 0(2) . . . . ? C54 C55 C56 C60 177.1(16) . . . . ? C51 C52 C59 O22 -169.3(15) . . . . ? C53 C52 C59 O22 11(2) . . . . ? C51 C52 C59 O21 6(2) . . . . ? C53 C52 C59 O21 -174.0(15) . . . . ? C51 C56 C60 O24 -170.9(16) . . . . ? C55 C56 C60 O24 12(3) . . . . ? C51 C56 C60 O23 9(2) . . . . ? C55 C56 C60 O23 -168.1(16) . . . . ? C66 C61 C62 C63 1(2) . . . . ? C66 C61 C62 C69 179.4(14) . . . . ? C61 C62 C63 C64 -1(2) . . . . ? C69 C62 C63 C64 -179.5(14) . . . . ? C62 C63 C64 C65 3(2) . . . . ? C62 C63 C64 N19 179.0(14) . . . . ? C63 C64 C65 C66 -4(2) . . . . ? N19 C64 C65 C66 179.8(15) . . . . ? C62 C61 C66 C65 -2(2) . . . . ? C62 C61 C66 C70 -180.0(14) . . . . ? C64 C65 C66 C61 4(2) . . . . ? C64 C65 C66 C70 -178.8(15) . . . . ? C63 C62 C69 O26 -3(2) . . . . ? C61 C62 C69 O26 179.3(16) . . . . ? C63 C62 C69 O25 176.8(14) . . . . ? C61 C62 C69 O25 -1(2) . . . . ? C61 C66 C70 O27 -9(3) . . . . ? C65 C66 C70 O27 173.0(17) . . . . ? C61 C66 C70 O28 167.6(16) . . . . ? C65 C66 C70 O28 -10(2) . . . . ? C61 C66 C70 Zn2 13(22) . . . 1_656 ? C65 C66 C70 Zn2 -164(20) . . . 1_656 ? C76 C71 C72 C73 2(3) . . . . ? C76 C71 C72 C79 -178.3(15) . . . . ? C71 C72 C73 C74 1(3) . . . . ? C79 C72 C73 C74 -178.6(14) . . . . ? C72 C73 C74 C75 -7(2) . . . . ? C72 C73 C74 N22 175.2(15) . . . . ? C73 C74 C75 C76 9(3) . . . . ? N22 C74 C75 C76 -173.0(15) . . . . ? C74 C75 C76 C71 -6(3) . . . . ? C74 C75 C76 C80 -179.6(15) . . . . ? C72 C71 C76 C75 0(3) . . . . ? C72 C71 C76 C80 173.7(16) . . . . ? C71 C72 C79 O30 157.3(17) . . . . ? C73 C72 C79 O30 -23(2) . . . . ? C71 C72 C79 O29 -20(3) . . . . ? C73 C72 C79 O29 160.1(16) . . . . ? C75 C76 C80 O32 2(2) . . . . ? C71 C76 C80 O32 -171.8(16) . . . . ? C75 C76 C80 O31 179.5(15) . . . . ? C71 C76 C80 O31 6(3) . . . . ? N3 C8 N1 C7 3(2) . . . . ? N3 C8 N1 C4 173.4(16) . . . . ? N2 C7 N1 C8 -4(2) . . . . ? N2 C7 N1 C4 -175.4(18) . . . . ? C5 C4 N1 C8 59(3) . . . . ? C3 C4 N1 C8 -118.8(19) . . . . ? C5 C4 N1 C7 -133(2) . . . . ? C3 C4 N1 C7 50(3) . . . . ? N1 C7 N2 N3 4(3) . . . . ? N1 C8 N3 N2 -0.5(19) . . . . ? N1 C8 N3 Zn3 172.6(11) . . . 1_455 ? C7 N2 N3 C8 -2(2) . . . . ? C7 N2 N3 Zn3 -176.4(15) . . . 1_455 ? N5 C17 N4 C18 -1(2) . . . . ? N5 C17 N4 C14 172.8(16) . . . . ? N6 C18 N4 C17 1(2) . . . . ? N6 C18 N4 C14 -173.6(17) . . . . ? C15 C14 N4 C17 -123(2) . . . . ? C13 C14 N4 C17 62(2) . . . . ? C15 C14 N4 C18 50(3) . . . . ? C13 C14 N4 C18 -125(2) . . . . ? N4 C17 N5 N6 1(2) . . . . ? N4 C17 N5 Zn7 178.4(12) . . . 1_655 ? N4 C18 N6 N5 0(3) . . . . ? C17 N5 N6 C18 -1(2) . . . . ? Zn7 N5 N6 C18 -178.1(16) 1_655 . . . ? N8 C27 N7 C28 3(2) . . . . ? N8 C27 N7 C24 171.5(16) . . . . ? N9 C28 N7 C27 -4(2) . . . . ? N9 C28 N7 C24 -173.0(17) . . . . ? C23 C24 N7 C27 63(3) . . . . ? C25 C24 N7 C27 -116(2) . . . . ? C23 C24 N7 C28 -132(2) . . . . ? C25 C24 N7 C28 50(3) . . . . ? N7 C27 N8 N9 -1(2) . . . . ? N7 C27 N8 Zn1 172.7(13) . . . 1_655 ? N7 C28 N9 N8 4(2) . . . . ? C27 N8 N9 C28 -2(2) . . . . ? Zn1 N8 N9 C28 -176.6(14) 1_655 . . . ? N12 C38 N10 C37 2.1(19) . . . . ? N12 C38 N10 C34 179.0(16) . . . . ? N11 C37 N10 C38 -6(2) . . . . ? N11 C37 N10 C34 176.8(16) . . . . ? C33 C34 N10 C38 119(2) . . . . ? C35 C34 N10 C38 -58(3) . . . . ? C33 C34 N10 C37 -65(2) . . . . ? C35 C34 N10 C37 118.0(19) . . . . ? N10 C37 N11 N12 7(2) . . . . ? N10 C38 N12 N11 2.2(18) . . . . ? N10 C38 N12 Zn5 -176.0(11) . . . . ? C37 N11 N12 C38 -6.0(19) . . . . ? C37 N11 N12 Zn5 172.4(12) . . . . ? O34 Zn5 N12 C38 99.2(14) 2_577 . . . ? O15 Zn5 N12 C38 -138.9(14) 1_655 . . . ? O7 Zn5 N12 C38 -30.7(16) 2_676 . . . ? C20 Zn5 N12 C38 -8.1(15) 2_676 . . . ? O34 Zn5 N12 N11 -78.9(13) 2_577 . . . ? O15 Zn5 N12 N11 43.1(13) 1_655 . . . ? O7 Zn5 N12 N11 151.3(12) 2_676 . . . ? C20 Zn5 N12 N11 173.9(12) 2_676 . . . ? N14 C47 N13 C48 -1(2) . . . . ? N14 C47 N13 C44 171.0(17) . . . . ? N15 C48 N13 C47 1(2) . . . . ? N15 C48 N13 C44 -172.1(15) . . . . ? C43 C44 N13 C47 -55(3) . . . . ? C45 C44 N13 C47 126(2) . . . . ? C43 C44 N13 C48 115.8(19) . . . . ? C45 C44 N13 C48 -63(2) . . . . ? N13 C47 N14 N15 2(2) . . . . ? N13 C48 N15 N14 0(2) . . . . ? N13 C48 N15 Zn2 179.6(11) . . . . ? C47 N14 N15 C48 -1(2) . . . . ? C47 N14 N15 Zn2 179.6(14) . . . . ? O19 Zn2 N15 C48 -140.4(16) 1_655 . . . ? O37 Zn2 N15 C48 101.5(16) . . . . ? O27 Zn2 N15 C48 -24(2) 1_454 . . . ? O28 Zn2 N15 C48 1.0(16) 1_454 . . . ? C70 Zn2 N15 C48 -9.9(17) 1_454 . . . ? O19 Zn2 N15 N14 38.7(14) 1_655 . . . ? O37 Zn2 N15 N14 -79.4(14) . . . . ? O27 Zn2 N15 N14 154.9(12) 1_454 . . . ? O28 Zn2 N15 N14 -179.9(14) 1_454 . . . ? C70 Zn2 N15 N14 169.2(13) 1_454 . . . ? N17 C57 N16 C58 0(2) . . . . ? N17 C57 N16 C54 178.6(16) . . . . ? N18 C58 N16 C57 -2(2) . . . . ? N18 C58 N16 C54 179.3(16) . . . . ? C53 C54 N16 C57 -55(2) . . . . ? C55 C54 N16 C57 125.0(19) . . . . ? C53 C54 N16 C58 123.8(19) . . . . ? C55 C54 N16 C58 -56(2) . . . . ? N16 C57 N17 N18 2(2) . . . . ? N16 C57 N17 Zn8 -171.9(12) . . . . ? O37 Zn8 N17 C57 102.3(17) . . . . ? O14 Zn8 N17 C57 -9.4(17) . . . . ? O21 Zn8 N17 C57 -136.7(16) 1_455 . . . ? O37 Zn8 N17 N18 -71.1(17) . . . . ? O14 Zn8 N17 N18 177.2(15) . . . . ? O21 Zn8 N17 N18 49.9(15) 1_455 . . . ? N16 C58 N18 N17 3(2) . . . . ? C57 N17 N18 C58 -3(2) . . . . ? Zn8 N17 N18 C58 171.0(13) . . . . ? N21 C68 N19 C67 0.4(19) . . . . ? N21 C68 N19 C64 174.9(15) . . . . ? N20 C67 N19 C68 0.1(19) . . . . ? N20 C67 N19 C64 -173.9(15) . . . . ? C65 C64 N19 C68 -56(2) . . . . ? C63 C64 N19 C68 127.8(17) . . . . ? C65 C64 N19 C67 117.7(19) . . . . ? C63 C64 N19 C67 -59(2) . . . . ? N19 C67 N20 N21 -0.7(19) . . . . ? N19 C67 N20 Zn6 -177.2(11) . . . . ? O25 Zn6 N20 C67 -140.9(14) 1_455 . . . ? O38 Zn6 N20 C67 100.9(15) . . . . ? O1 Zn6 N20 C67 -22.7(17) 2_577 . . . ? C9 Zn6 N20 C67 -8.4(16) 2_577 . . . ? O25 Zn6 N20 N21 43.1(14) 1_455 . . . ? O38 Zn6 N20 N21 -75.1(14) . . . . ? O1 Zn6 N20 N21 161.3(12) 2_577 . . . ? C9 Zn6 N20 N21 175.6(13) 2_577 . . . ? C67 N20 N21 C68 1(2) . . . . ? Zn6 N20 N21 C68 177.6(11) . . . . ? N19 C68 N21 N20 -0.9(19) . . . . ? N23 C77 N22 C78 5(2) . . . . ? N23 C77 N22 C74 176.6(16) . . . . ? N24 C78 N22 C77 -3(2) . . . . ? N24 C78 N22 C74 -174.1(16) . . . . ? C75 C74 N22 C77 136.6(19) . . . . ? C73 C74 N22 C77 -45(3) . . . . ? C75 C74 N22 C78 -54(3) . . . . ? C73 C74 N22 C78 124.2(19) . . . . ? N22 C77 N23 N24 -5(2) . . . . ? N22 C78 N24 N23 0(2) . . . . ? N22 C78 N24 Zn4 -178.1(12) . . . 1_655 ? C77 N23 N24 C78 3(2) . . . . ? C77 N23 N24 Zn4 -178.8(14) . . . 1_655 ? O2 C9 O1 Zn6 4(2) . . . 2_577 ? C2 C9 O1 Zn6 177.9(13) . . . 2_577 ? O4 C10 O3 Zn3 4(2) . . . . ? C6 C10 O3 Zn3 -177.9(11) . . . . ? O33 Zn3 O3 C10 35.3(13) . . . . ? O11 Zn3 O3 C10 -84.1(12) . . . . ? N3 Zn3 O3 C10 156.9(12) 1_655 . . . ? O6 C19 O5 Zn7 0(2) . . . . ? C12 C19 O5 Zn7 178.6(11) . . . . ? O33 Zn7 O5 C19 32.4(13) . . . . ? O29 Zn7 O5 C19 -78.6(12) 2_667 . . . ? N5 Zn7 O5 C19 154.4(12) 1_455 . . . ? O8 C20 O7 Zn5 6(2) . . . 2_676 ? C16 C20 O7 Zn5 -179.5(13) . . . 2_676 ? O10 C29 O9 Zn1 7(2) . . . . ? C22 C29 O9 Zn1 -179.2(12) . . . . ? O34 Zn1 O9 C29 34.7(14) . . . . ? O17 Zn1 O9 C29 -84.9(13) 2_467 . . . ? N8 Zn1 O9 C29 154.3(13) 1_455 . . . ? O12 C30 O11 Zn3 -2(2) . . . . ? C26 C30 O11 Zn3 179.1(11) . . . . ? O33 Zn3 O11 C30 76.8(12) . . . . ? O3 Zn3 O11 C30 -158.8(11) . . . . ? N3 Zn3 O11 C30 -50.5(13) 1_655 . . . ? O11 C30 O12 Zn9 -132.7(15) . . . . ? C26 C30 O12 Zn9 46(2) . . . . ? O22 Zn9 O12 C30 -0.4(18) 1_455 . . . ? O36 Zn9 O12 C30 174.4(18) . . . . ? O35 Zn9 O12 C30 86.1(18) . . . . ? O37 Zn9 O12 C30 -87(3) . . . . ? O13 Zn9 O12 C30 -99.4(18) . . . . ? O14 C39 O13 Zn9 -47(3) . . . . ? C32 C39 O13 Zn9 138.7(19) . . . . ? O22 Zn9 O13 C39 108(2) 1_455 . . . ? O36 Zn9 O13 C39 -68(2) . . . . ? O12 Zn9 O13 C39 -161(2) . . . . ? O35 Zn9 O13 C39 -128(3) . . . . ? O37 Zn9 O13 C39 21(2) . . . . ? O13 C39 O14 Zn8 -4(2) . . . . ? C32 C39 O14 Zn8 169.8(12) . . . . ? O37 Zn8 O14 C39 59.0(13) . . . . ? O21 Zn8 O14 C39 -57.0(13) 1_455 . . . ? N17 Zn8 O14 C39 -160.3(12) . . . . ? O16 C40 O15 Zn5 4(3) . . . 1_455 ? C36 C40 O15 Zn5 -176.7(10) . . . 1_455 ? O18 C49 O17 Zn1 4(2) . . . 2_467 ? C42 C49 O17 Zn1 -179.9(12) . . . 2_467 ? O17 C49 O18 Zn10 134.5(16) . . . 2_667 ? C42 C49 O18 Zn10 -42(3) . . . 2_667 ? O20 C50 O19 Zn2 4(3) . . . 1_455 ? C46 C50 O19 Zn2 -175.4(11) . . . 1_455 ? O22 C59 O21 Zn8 -11(3) . . . 1_655 ? C52 C59 O21 Zn8 174.4(11) . . . 1_655 ? O21 C59 O22 Zn9 -11(3) . . . 1_655 ? C52 C59 O22 Zn9 163.8(12) . . . 1_655 ? O24 C60 O23 Zn10 -42(3) . . . . ? C56 C60 O23 Zn10 137.6(19) . . . . ? O32 Zn10 O23 C60 101(2) . . . . ? O39 Zn10 O23 C60 -71(2) . . . . ? O40 Zn10 O23 C60 -139(2) . . . . ? O18 Zn10 O23 C60 -167(2) 2_667 . . . ? O38 Zn10 O23 C60 17(2) . . . . ? O23 C60 O24 Zn4 -4(2) . . . . ? C56 C60 O24 Zn4 176.2(12) . . . . ? O31 Zn4 O24 C60 -64.5(13) . . . . ? O38 Zn4 O24 C60 57.9(13) . . . . ? N24 Zn4 O24 C60 -170.2(12) 1_455 . . . ? O26 C69 O25 Zn6 2(2) . . . 1_655 ? C62 C69 O25 Zn6 -177.4(10) . . . 1_655 ? O28 C70 O27 Zn2 1.3(19) . . . 1_656 ? C66 C70 O27 Zn2 178.3(14) . . . 1_656 ? O27 C70 O28 Zn2 -1.2(17) . . . 1_656 ? C66 C70 O28 Zn2 -178.3(14) . . . 1_656 ? O30 C79 O29 Zn7 -1(2) . . . 2_667 ? C72 C79 O29 Zn7 175.6(12) . . . 2_667 ? O32 C80 O31 Zn4 -12(2) . . . . ? C76 C80 O31 Zn4 170.5(11) . . . . ? O38 Zn4 O31 C80 -17.5(14) . . . . ? O24 Zn4 O31 C80 104.7(13) . . . . ? N24 Zn4 O31 C80 -154.8(13) 1_455 . . . ? O31 C80 O32 Zn10 -13(3) . . . . ? C76 C80 O32 Zn10 165.0(12) . . . . ? O39 Zn10 O32 C80 92(3) . . . . ? O40 Zn10 O32 C80 161.0(18) . . . . ? O18 Zn10 O32 C80 -115.6(18) 2_667 . . . ? O23 Zn10 O32 C80 -31.0(19) . . . . ? O38 Zn10 O32 C80 51.9(18) . . . . ? O3 Zn3 O33 Zn7 57.0(9) . . . . ? O11 Zn3 O33 Zn7 174.4(7) . . . . ? N3 Zn3 O33 Zn7 -57.2(9) 1_655 . . . ? O5 Zn7 O33 Zn3 56.0(9) . . . . ? O29 Zn7 O33 Zn3 167.6(7) 2_667 . . . ? N5 Zn7 O33 Zn3 -58.3(9) 1_455 . . . ? O9 Zn1 O34 Zn5 49.5(10) . . . 2_577 ? O17 Zn1 O34 Zn5 165.9(7) 2_467 . . 2_577 ? N8 Zn1 O34 Zn5 -64.3(9) 1_455 . . 2_577 ? O19 Zn2 O37 Zn8 -35.2(8) 1_655 . . . ? N15 Zn2 O37 Zn8 74.9(7) . . . . ? O27 Zn2 O37 Zn8 -139.5(6) 1_454 . . . ? O28 Zn2 O37 Zn8 161.7(6) 1_454 . . . ? C70 Zn2 O37 Zn8 -167.9(6) 1_454 . . . ? O19 Zn2 O37 Zn9 -164.7(6) 1_655 . . . ? N15 Zn2 O37 Zn9 -54.6(7) . . . . ? O27 Zn2 O37 Zn9 91.0(6) 1_454 . . . ? O28 Zn2 O37 Zn9 32.2(6) 1_454 . . . ? C70 Zn2 O37 Zn9 62.5(7) 1_454 . . . ? O14 Zn8 O37 Zn2 146.4(6) . . . . ? O21 Zn8 O37 Zn2 -81.1(6) 1_455 . . . ? N17 Zn8 O37 Zn2 39.4(10) . . . . ? O14 Zn8 O37 Zn9 -77.5(6) . . . . ? O21 Zn8 O37 Zn9 55.0(5) 1_455 . . . ? N17 Zn8 O37 Zn9 175.5(6) . . . . ? O22 Zn9 O37 Zn2 75.7(6) 1_455 . . . ? O36 Zn9 O37 Zn2 -98.2(6) . . . . ? O12 Zn9 O37 Zn2 163.0(17) . . . . ? O35 Zn9 O37 Zn2 -10.1(7) . . . . ? O13 Zn9 O37 Zn2 175.2(7) . . . . ? O22 Zn9 O37 Zn8 -60.8(5) 1_455 . . . ? O36 Zn9 O37 Zn8 125.3(5) . . . . ? O12 Zn9 O37 Zn8 27(2) . . . . ? O35 Zn9 O37 Zn8 -146.5(5) . . . . ? O13 Zn9 O37 Zn8 38.8(5) . . . . ? O31 Zn4 O38 Zn6 -80.4(7) . . . . ? O24 Zn4 O38 Zn6 147.4(6) . . . . ? N24 Zn4 O38 Zn6 40.9(9) 1_455 . . . ? O31 Zn4 O38 Zn10 56.2(6) . . . . ? O24 Zn4 O38 Zn10 -76.0(6) . . . . ? N24 Zn4 O38 Zn10 177.5(5) 1_455 . . . ? O25 Zn6 O38 Zn4 -35.9(8) 1_455 . . . ? N20 Zn6 O38 Zn4 73.1(7) . . . . ? O1 Zn6 O38 Zn4 -147.8(6) 2_577 . . . ? C9 Zn6 O38 Zn4 -175.6(7) 2_577 . . . ? O25 Zn6 O38 Zn10 -165.2(5) 1_455 . . . ? N20 Zn6 O38 Zn10 -56.2(7) . . . . ? O1 Zn6 O38 Zn10 82.9(6) 2_577 . . . ? C9 Zn6 O38 Zn10 55.1(7) 2_577 . . . ? O32 Zn10 O38 Zn4 -59.0(5) . . . . ? O39 Zn10 O38 Zn4 126.9(5) . . . . ? O40 Zn10 O38 Zn4 -146.1(5) . . . . ? O18 Zn10 O38 Zn4 24(2) 2_667 . . . ? O23 Zn10 O38 Zn4 39.8(5) . . . . ? O32 Zn10 O38 Zn6 78.8(6) . . . . ? O39 Zn10 O38 Zn6 -95.3(6) . . . . ? O40 Zn10 O38 Zn6 -8.4(7) . . . . ? O18 Zn10 O38 Zn6 161.5(16) 2_667 . . . ? O23 Zn10 O38 Zn6 177.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 2.781 _refine_diff_density_min -1.512 _refine_diff_density_rms 0.204