Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data__Compound_1•#4CH3CN _database_code_CSD 181719 _audit_creation_date '2002-02-06' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Atsushi Yoshino' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Hideo Matsudaira' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Eiji Asato' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Masayuki Koikawa' ; Department of Chemistry and Applied Chemistry Faculty of Science and Engineering Saga University Honjo 1, Saga-shi, Saga 840-8502, Japan ; 'Takuya Shiga' ; Department of Chemistry Faculty of Science Kyushu University Hakozaki, Higashiku Fukuoka 812-8581, Japan ; 'Masaaki Ohba' ; Department of Chemistry Faculty of Science Kyushu University Hakozaki, Higashiku Fukuoka 812-8581, Japan ; 'Hisashi Okawa' ; Department of Chemistry Faculty of Science Kyushu University Hakozaki, Higashiku Fukuoka 812-8581, Japan ; _publ_contact_author_name 'Prof Eiji Asato' _publ_contact_author_address ; Department of Chemistry University of Ryukyus Biology and Marine Science College of Science Nishihara Okinawa 903-0213 JAPAN ; _publ_contact_author_email ' asato@sci.u-ryukyu.ac.jp ' _publ_contact_author_fax ' +81-98-895-8565 ' _publ_contact_author_phone ' +81-98-895-8536' _publ_requested_journal 'Chemical Communications' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Insertion of a strongly pi-pi stacked chlorinate pair into a M4 arrangement preorganised within a large macrocyclic ligand (M = Zn2+ and Cu2+) ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation and Rigaku Corporation. (2001). CrystalStructure. Single Crystal Structure Analysis Software. Version 2.00. MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W., CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C78 H86 Cl6 N12 O24 Zn4 ' _chemical_formula_moiety 'C78 H86 Cl6 N12 O24 Zn4 ' _chemical_formula_weight 2049.84 _chemical_melting_point ? #========================================================================== #=== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' #------------------------------------------------------------------------------ _cell_length_a 17.744(2) _cell_length_b 19.093(2) _cell_length_c 15.701(2) _cell_angle_alpha 113.796(5) _cell_angle_beta 96.578(4) _cell_angle_gamma 102.170(5) _cell_volume 4637.6(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 13216 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 17.2 _cell_measurement_temperature 223.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.468 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.271 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.835 _exptl_absorpt_correction_T_max 0.881 #========================================================================== #=== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 41012 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9725 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9725 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #========================================================================== #=== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 20672 _reflns_number_gt 12284 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.1170 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 16570 _refine_ls_number_parameters 1203 _refine_ls_goodness_of_fit_ref 1.891 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0120 _refine_diff_density_max 0.65 _refine_diff_density_min -0.43 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Zn' 'Zn' 0.231 1.608 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #========================================================================== #=== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.29271(2) 0.18987(2) 0.87463(2) 0.03643(8) Uani 1.00 1 d . . . Zn2 Zn 0.14536(2) -0.24929(2) 0.47736(2) 0.04189(8) Uani 1.00 1 d . . . Zn3 Zn 0.27116(2) -0.26667(2) 0.66213(2) 0.03957(8) Uani 1.00 1 d . . . Zn4 Zn 0.30463(2) 0.14628(2) 1.07852(2) 0.03828(8) Uani 1.00 1 d . . . Cl1 Cl 0.47267(4) -0.00516(5) 0.88251(6) 0.0509(2) Uani 1.00 1 d . . . Cl2 Cl 0.10682(4) -0.11647(5) 0.86655(6) 0.0511(2) Uani 1.00 1 d . . . Cl3 Cl 0.39564(4) -0.01957(5) 0.64880(6) 0.0504(2) Uani 1.00 1 d . . . Cl4 Cl 0.04489(4) -0.03718(5) 0.70077(6) 0.0491(2) Uani 1.00 1 d . . . Cl5 Cl 0.35284(6) -0.61382(7) 0.62663(9) 0.0709(3) Uani 1.00 1 d . . . Cl6 Cl 0.21529(6) -0.42241(6) 1.02081(7) 0.0619(3) Uani 1.00 1 d . . . O1 O 0.3021(1) 0.2195(1) 1.0159(1) 0.0374(4) Uani 1.00 1 d . . . O2 O 0.2293(2) 0.1598(1) 0.6852(2) 0.0565(7) Uani 1.00 1 d . . . O3 O 0.1618(2) 0.0145(2) 0.5026(2) 0.0753(9) Uani 1.00 1 d . . . O4 O 0.1231(2) -0.1587(1) 0.4008(2) 0.0568(6) Uani 1.00 1 d . . . O5 O 0.1958(1) -0.3124(1) 0.5320(1) 0.0403(5) Uani 1.00 1 d . . . O6 O 0.3207(1) -0.2400(1) 0.8698(2) 0.0501(6) Uani 1.00 1 d . . . O7 O 0.3376(2) -0.1030(1) 1.0606(2) 0.0554(7) Uani 1.00 1 d . . . O8 O 0.3475(2) 0.0648(1) 1.1592(2) 0.0557(7) Uani 1.00 1 d . . . O9 O 0.3375(1) 0.1019(1) 0.7931(1) 0.0416(5) Uani 1.00 1 d . . . O10 O 0.1933(1) 0.0941(1) 0.8180(1) 0.0398(5) Uani 1.00 1 d . . . O11 O 0.1067(1) -0.1674(1) 0.5789(1) 0.0436(5) Uani 1.00 1 d . . . O12 O 0.2498(1) -0.1562(1) 0.5455(1) 0.0423(5) Uani 1.00 1 d . . . O13 O 0.2015(1) -0.2062(1) 0.7399(1) 0.0429(5) Uani 1.00 1 d . . . O14 O 0.3523(1) -0.1587(1) 0.7436(1) 0.0404(5) Uani 1.00 1 d . . . O15 O 0.3738(1) 0.0889(1) 0.9943(1) 0.0404(5) Uani 1.00 1 d . . . O16 O 0.2227(1) 0.0412(1) 0.9900(1) 0.0409(5) Uani 1.00 1 d . . . O17 O 0.2939(4) -0.6153(4) 0.5503(6) 0.175(2) Uani 1.00 1 d . . . O18 O 0.3776(6) -0.6784(7) 0.607(2) 0.315(8) Uani 1.00 1 d . . . O19 O 0.3182(7) -0.587(1) 0.7036(9) 0.250(7) Uani 1.00 1 d . . . O20 O 0.4162(3) -0.5516(4) 0.6412(6) 0.138(2) Uani 1.00 1 d . . . O21 O 0.2593(4) -0.3366(3) 1.0691(4) 0.127(2) Uani 1.00 1 d . . . O22 O 0.1529(4) -0.4252(4) 0.9563(5) 0.157(2) Uani 1.00 1 d . . . O23 O 0.2652(5) -0.4625(5) 0.9717(6) 0.164(3) Uani 1.00 1 d . . . O24 O 0.1980(3) -0.4425(3) 1.0946(4) 0.116(2) Uani 1.00 1 d . . . N1 N 0.2405(1) 0.2790(1) 0.8705(2) 0.0406(6) Uani 1.00 1 d . . . N2 N 0.3942(1) 0.2753(1) 0.8927(2) 0.0425(6) Uani 1.00 1 d . . . N3 N 0.1641(2) -0.3054(1) 0.3380(2) 0.0439(6) Uani 1.00 1 d . . . N4 N 0.0286(2) -0.3150(2) 0.4070(2) 0.0504(7) Uani 1.00 1 d . . . N5 N 0.2472(2) -0.3735(1) 0.6792(2) 0.0443(6) Uani 1.00 1 d . . . N6 N 0.3599(1) -0.3101(2) 0.6028(2) 0.0440(6) Uani 1.00 1 d . . . N7 N 0.3979(2) 0.2279(1) 1.1982(2) 0.0451(6) Uani 1.00 1 d . . . N8 N 0.2396(2) 0.1681(2) 1.1842(2) 0.0506(8) Uani 1.00 1 d . . . N9 N 0.0135(3) 0.3226(4) 0.9020(4) 0.108(2) Uani 1.00 1 d . . . N10 N -0.1227(7) 0.111(1) 0.8530(9) 0.194(5) Uani 1.00 1 d . . . N11 N 0.0555(4) 0.2266(4) 1.0854(5) 0.128(2) Uani 1.00 1 d . . . N12 N -0.0052(5) 0.4447(7) 1.2868(9) 0.164(4) Uani 1.00 1 d . . . C1 C 0.3980(2) 0.5546(2) 1.2430(3) 0.0557(9) Uani 1.00 1 d . . . C2 C 0.3741(2) 0.4659(2) 1.1822(2) 0.0465(7) Uani 1.00 1 d . . . C3 C 0.4151(2) 0.4183(2) 1.2016(2) 0.0452(7) Uani 1.00 1 d . . . C4 C 0.3916(2) 0.3349(2) 1.1465(2) 0.0422(7) Uani 1.00 1 d . . . C5 C 0.3259(2) 0.2995(2) 1.0705(2) 0.0354(6) Uani 1.00 1 d . . . C6 C 0.2850(2) 0.3469(2) 1.0482(2) 0.0381(7) Uani 1.00 1 d . . . C7 C 0.3104(2) 0.4295(2) 1.1040(2) 0.0417(7) Uani 1.00 1 d . . . C8 C 0.2170(2) 0.3113(2) 0.9640(2) 0.0439(7) Uani 1.00 1 d . . . C9 C 0.2994(2) 0.3415(2) 0.8620(2) 0.0489(8) Uani 1.00 1 d . . . C10 C 0.3837(2) 0.3405(2) 0.8893(2) 0.0433(7) Uani 1.00 1 d . . . C11 C 0.4470(3) 0.4036(2) 0.9035(3) 0.059(1) Uani 1.00 1 d . . . C12 C 0.5227(2) 0.3980(3) 0.9271(3) 0.069(1) Uani 1.00 1 d . . . C13 C 0.5340(2) 0.3313(3) 0.9336(3) 0.066(1) Uani 1.00 1 d . . . C14 C 0.4680(2) 0.2706(2) 0.9147(3) 0.0530(9) Uani 1.00 1 d . . . C15 C 0.1674(2) 0.2445(2) 0.7926(2) 0.0503(8) Uani 1.00 1 d . . . C16 C 0.1811(2) 0.2116(2) 0.6927(2) 0.0568(9) Uani 1.00 1 d . . . C17 C 0.2593(3) 0.1386(3) 0.6012(3) 0.073(1) Uani 1.00 1 d . . . C18 C 0.2002(4) 0.0905(3) 0.5097(3) 0.086(2) Uani 1.00 1 d . . . C19 C 0.1027(4) -0.0329(3) 0.4173(3) 0.089(2) Uani 1.00 1 d . . . C20 C 0.0691(3) -0.1126(3) 0.4110(3) 0.080(1) Uani 1.00 1 d . . . C21 C 0.1305(3) -0.1978(3) 0.3035(3) 0.069(1) Uani 1.00 1 d . . . C22 C 0.1889(3) -0.2443(2) 0.3024(3) 0.061(1) Uani 1.00 1 d . . . C23 C 0.0910(2) -0.3684(2) 0.2746(2) 0.0546(8) Uani 1.00 1 d . . . C24 C 0.0190(2) -0.3609(2) 0.3138(3) 0.0506(8) Uani 1.00 1 d . . . C25 C -0.0561(3) -0.4026(2) 0.2553(3) 0.064(1) Uani 1.00 1 d . . . C26 C -0.1209(2) -0.3962(3) 0.2941(4) 0.070(1) Uani 1.00 1 d . . . C27 C -0.1102(3) -0.3482(3) 0.3895(4) 0.073(1) Uani 1.00 1 d . . . C28 C -0.0349(2) -0.3085(2) 0.4444(3) 0.058(1) Uani 1.00 1 d . . . C29 C 0.2314(2) -0.3388(2) 0.3477(2) 0.0427(7) Uani 1.00 1 d . . . C30 C 0.2133(2) -0.4026(2) 0.3812(2) 0.0399(7) Uani 1.00 1 d . . . C31 C 0.2157(2) -0.4789(2) 0.3225(2) 0.0441(7) Uani 1.00 1 d . . . C32 C 0.2054(2) -0.5390(2) 0.3524(2) 0.0466(7) Uani 1.00 1 d . . . C33 C 0.2100(3) -0.6206(2) 0.2861(3) 0.066(1) Uani 1.00 1 d . . . C34 C 0.1926(2) -0.5215(2) 0.4425(2) 0.0478(8) Uani 1.00 1 d . . . C35 C 0.1883(2) -0.4462(2) 0.5033(2) 0.0419(7) Uani 1.00 1 d . . . C36 C 0.1980(2) -0.3857(2) 0.4722(2) 0.0384(6) Uani 1.00 1 d . . . C37 C 0.1758(2) -0.4279(2) 0.6014(2) 0.0500(8) Uani 1.00 1 d . . . C38 C 0.3148(2) -0.4072(2) 0.6614(3) 0.0516(9) Uani 1.00 1 d . . . C39 C 0.3622(2) -0.3789(2) 0.6024(2) 0.0466(7) Uani 1.00 1 d . . . C40 C 0.4105(3) -0.4224(3) 0.5514(3) 0.065(1) Uani 1.00 1 d . . . C41 C 0.4552(3) -0.3915(3) 0.5025(3) 0.077(1) Uani 1.00 1 d . . . C42 C 0.4536(2) -0.3189(3) 0.5054(3) 0.061(1) Uani 1.00 1 d . . . C43 C 0.4044(2) -0.2803(2) 0.5552(2) 0.0513(8) Uani 1.00 1 d . . . C44 C 0.2261(2) -0.3664(2) 0.7704(2) 0.0576(9) Uani 1.00 1 d . . . C45 C 0.2910(3) -0.3176(2) 0.8600(2) 0.0567(9) Uani 1.00 1 d . . . C46 C 0.3885(2) -0.1946(2) 0.9457(2) 0.0499(8) Uani 1.00 1 d . . . C47 C 0.3727(2) -0.1653(2) 1.0441(2) 0.0491(8) Uani 1.00 1 d . . . C48 C 0.3333(3) -0.0654(2) 1.1581(3) 0.059(1) Uani 1.00 1 d . . . C49 C 0.2980(3) 0.0027(3) 1.1717(3) 0.064(1) Uani 1.00 1 d . . . C50 C 0.4112(3) 0.1178(2) 1.2399(3) 0.062(1) Uani 1.00 1 d . . . C51 C 0.4507(2) 0.1832(2) 1.2175(2) 0.0544(9) Uani 1.00 1 d . . . C52 C 0.3636(2) 0.2640(2) 1.2805(2) 0.0542(9) Uani 1.00 1 d . . . C53 C 0.2818(2) 0.2158(2) 1.2713(2) 0.054(1) Uani 1.00 1 d . . . C54 C 0.2515(4) 0.2252(3) 1.3522(3) 0.081(2) Uani 1.00 1 d . . . C55 C 0.1725(5) 0.1827(5) 1.3361(6) 0.111(3) Uani 1.00 1 d . . . C56 C 0.1284(4) 0.1345(4) 1.2467(5) 0.094(2) Uani 1.00 1 d . . . C57 C 0.1640(3) 0.1267(3) 1.1716(4) 0.076(1) Uani 1.00 1 d . . . C58 C 0.4408(2) 0.2870(2) 1.1685(2) 0.0468(7) Uani 1.00 1 d . . . C59 C 0.2865(1) 0.0390(2) 0.7380(2) 0.0330(6) Uani 1.00 1 d . . . C60 C 0.2020(2) 0.0343(1) 0.7517(2) 0.0333(6) Uani 1.00 1 d . . . C61 C 0.1407(1) -0.0341(2) 0.6914(2) 0.0354(6) Uani 1.00 1 d . . . C62 C 0.1567(2) -0.1014(2) 0.6262(2) 0.0349(6) Uani 1.00 1 d . . . C63 C 0.2411(2) -0.0953(2) 0.6096(2) 0.0346(6) Uani 1.00 1 d . . . C64 C 0.3011(2) -0.0262(2) 0.6661(2) 0.0362(6) Uani 1.00 1 d . . . C65 C 0.3381(2) 0.0184(2) 0.9361(2) 0.0363(6) Uani 1.00 1 d . . . C66 C 0.2508(2) -0.0087(2) 0.9331(2) 0.0344(6) Uani 1.00 1 d . . . C67 C 0.2058(2) -0.0861(2) 0.8687(2) 0.0368(6) Uani 1.00 1 d . . . C68 C 0.2390(2) -0.1374(2) 0.8038(2) 0.0346(6) Uani 1.00 1 d . . . C69 C 0.3271(2) -0.1098(2) 0.8058(2) 0.0357(6) Uani 1.00 1 d . . . C70 C 0.3727(1) -0.0352(2) 0.8750(2) 0.0354(6) Uani 1.00 1 d . . . C71 C 0.0400(5) 0.4191(6) 1.0774(6) 0.137(3) Uani 1.00 1 d . . . C72 C 0.0242(3) 0.3662(3) 0.9771(4) 0.080(1) Uani 1.00 1 d . . . C73 C -0.1444(5) 0.2255(6) 0.9984(8) 0.123(3) Uani 1.00 1 d . . . C74 C -0.1313(5) 0.1641(8) 0.922(1) 0.124(3) Uani 1.00 1 d . . . C75 C 0.0498(5) 0.0998(6) 0.9395(5) 0.123(3) Uani 1.00 1 d . . . C76 C 0.0539(4) 0.1706(5) 1.0196(5) 0.095(2) Uani 1.00 1 d . . . C77 C 0.0003(4) 0.3253(5) 1.3177(6) 0.120(2) Uani 1.00 1 d . . . C78 C -0.0027(3) 0.3916(5) 1.3017(5) 0.099(2) Uani 1.00 1 d . . . H1 H 0.4510(2) 0.5771(2) 1.2424(2) 0.064(1) Uiso 1.00 1 c . . . H2 H 0.3638(2) 0.5776(2) 1.2195(2) 0.064(1) Uiso 1.00 1 c . . . H3 H 0.3946(2) 0.5643(2) 1.3067(2) 0.064(1) Uiso 1.00 1 c . . . H4 H 0.4596(1) 0.4424(1) 1.2534(2) 0.049(1) Uiso 1.00 1 c . . . H5 H 0.2823(1) 0.4613(1) 1.0884(2) 0.050(1) Uiso 1.00 1 c . . . H6 H 0.1921(1) 0.3516(1) 0.9665(2) 0.054(1) Uiso 1.00 1 c . . . H7 H 0.1809(1) 0.2692(1) 0.9678(2) 0.054(1) Uiso 1.00 1 c . . . H8 H 0.2887(2) 0.3347(1) 0.7987(2) 0.061(1) Uiso 1.00 1 c . . . H9 H 0.2939(2) 0.3923(1) 0.9040(2) 0.061(1) Uiso 1.00 1 c . . . H10 H 0.4392(2) 0.4495(2) 0.8991(2) 0.066(1) Uiso 1.00 1 c . . . H11 H 0.5660(2) 0.4401(2) 0.9371(3) 0.081(1) Uiso 1.00 1 c . . . H12 H 0.5853(2) 0.3271(2) 0.9499(3) 0.078(1) Uiso 1.00 1 c . . . H13 H 0.4750(1) 0.2234(2) 0.9174(2) 0.063(1) Uiso 1.00 1 c . . . H14 H 0.1331(2) 0.2024(2) 0.7990(2) 0.061(1) Uiso 1.00 1 c . . . H15 H 0.1424(2) 0.2852(2) 0.7996(2) 0.061(1) Uiso 1.00 1 c . . . H16 H 0.2074(2) 0.2540(2) 0.6803(2) 0.067(1) Uiso 1.00 1 c . . . H17 H 0.1320(2) 0.1831(2) 0.6481(2) 0.067(1) Uiso 1.00 1 c . . . H18 H 0.2880(2) 0.1864(2) 0.5999(3) 0.097(2) Uiso 1.00 1 c . . . H19 H 0.2949(2) 0.1083(2) 0.6046(3) 0.096(2) Uiso 1.00 1 c . . . H20 H 0.2261(3) 0.0830(2) 0.4590(2) 0.123(2) Uiso 1.00 1 c . . . H21 H 0.1618(3) 0.1174(2) 0.5065(2) 0.123(2) Uiso 1.00 1 c . . . H22 H 0.0620(3) -0.0073(2) 0.4158(2) 0.112(2) Uiso 1.00 1 c . . . H23 H 0.1256(3) -0.0391(2) 0.3638(2) 0.112(2) Uiso 1.00 1 c . . . H24 H 0.0252(3) -0.1403(3) 0.3587(3) 0.098(2) Uiso 1.00 1 c . . . H25 H 0.0511(3) -0.1061(3) 0.4687(3) 0.098(2) Uiso 1.00 1 c . . . H26 H 0.0804(2) -0.2338(2) 0.2653(2) 0.081(2) Uiso 1.00 1 c . . . H27 H 0.1470(2) -0.1601(2) 0.2800(2) 0.080(2) Uiso 1.00 1 c . . . H28 H 0.2380(2) -0.2078(2) 0.3414(2) 0.068(1) Uiso 1.00 1 c . . . H29 H 0.1933(2) -0.2706(2) 0.2389(2) 0.069(1) Uiso 1.00 1 c . . . H30 H 0.0825(2) -0.3669(2) 0.2154(2) 0.060(1) Uiso 1.00 1 c . . . H31 H 0.0975(2) -0.4193(2) 0.2658(2) 0.060(1) Uiso 1.00 1 c . . . H32 H -0.0623(2) -0.4341(2) 0.1888(2) 0.068(1) Uiso 1.00 1 c . . . H33 H -0.1717(2) -0.4258(2) 0.2550(3) 0.079(2) Uiso 1.00 1 c . . . H34 H -0.1544(2) -0.3429(2) 0.4179(3) 0.087(2) Uiso 1.00 1 c . . . H35 H -0.0281(2) -0.2742(2) 0.5104(2) 0.068(1) Uiso 1.00 1 c . . . H36 H 0.2437(1) -0.3614(1) 0.2870(2) 0.050(1) Uiso 1.00 1 c . . . H37 H 0.2753(1) -0.2970(1) 0.3920(2) 0.050(1) Uiso 1.00 1 c . . . H38 H 0.2244(1) -0.4897(1) 0.2610(2) 0.049(1) Uiso 1.00 1 c . . . H39 H 0.2012(2) -0.6548(2) 0.3161(3) 0.081(2) Uiso 1.00 1 c . . . H40 H 0.1702(2) -0.6418(2) 0.2287(3) 0.081(2) Uiso 1.00 1 c . . . H41 H 0.2604(2) -0.6164(2) 0.2710(3) 0.081(2) Uiso 1.00 1 c . . . H42 H 0.1869(1) -0.5618(1) 0.4644(2) 0.052(1) Uiso 1.00 1 c . . . H43 H 0.1595(2) -0.4770(2) 0.6054(2) 0.059(1) Uiso 1.00 1 c . . . H44 H 0.1336(2) -0.4031(2) 0.6102(2) 0.060(1) Uiso 1.00 1 c . . . H45 H 0.3489(2) -0.3920(2) 0.7208(2) 0.065(1) Uiso 1.00 1 c . . . H46 H 0.2952(2) -0.4641(2) 0.6293(2) 0.065(1) Uiso 1.00 1 c . . . H47 H 0.4116(2) -0.4720(2) 0.5513(2) 0.079(1) Uiso 1.00 1 c . . . H48 H 0.4870(2) -0.4216(3) 0.4664(3) 0.093(2) Uiso 1.00 1 c . . . H49 H 0.4860(2) -0.2954(2) 0.4735(2) 0.073(1) Uiso 1.00 1 c . . . H50 H 0.4013(1) -0.2308(2) 0.5556(2) 0.056(1) Uiso 1.00 1 c . . . H51 H 0.1853(2) -0.3419(2) 0.7777(2) 0.069(1) Uiso 1.00 1 c . . . H52 H 0.2083(2) -0.4190(2) 0.7651(2) 0.068(1) Uiso 1.00 1 c . . . H53 H 0.3327(2) -0.3421(2) 0.8544(2) 0.064(1) Uiso 1.00 1 c . . . H54 H 0.2713(2) -0.3158(2) 0.9142(2) 0.064(1) Uiso 1.00 1 c . . . H55 H 0.4230(2) -0.2270(2) 0.9415(2) 0.059(1) Uiso 1.00 1 c . . . H56 H 0.4139(2) -0.1493(2) 0.9375(2) 0.059(1) Uiso 1.00 1 c . . . H57 H 0.4215(2) -0.1460(2) 1.0898(2) 0.061(1) Uiso 1.00 1 c . . . H58 H 0.3386(2) -0.2078(2) 1.0500(2) 0.061(1) Uiso 1.00 1 c . . . H59 H 0.3002(2) -0.1023(2) 1.1734(2) 0.076(1) Uiso 1.00 1 c . . . H60 H 0.3845(2) -0.0457(2) 1.1980(2) 0.076(1) Uiso 1.00 1 c . . . H61 H 0.2904(2) 0.0250(2) 1.2355(3) 0.091(2) Uiso 1.00 1 c . . . H62 H 0.2505(2) -0.0163(2) 1.1275(3) 0.091(2) Uiso 1.00 1 c . . . H63 H 0.3911(2) 0.1398(2) 1.2950(2) 0.079(2) Uiso 1.00 1 c . . . H64 H 0.4477(2) 0.0905(2) 1.2509(2) 0.079(2) Uiso 1.00 1 c . . . H65 H 0.4706(2) 0.1599(2) 1.1618(2) 0.061(1) Uiso 1.00 1 c . . . H66 H 0.4938(2) 0.2202(2) 1.2691(2) 0.061(1) Uiso 1.00 1 c . . . H67 H 0.3972(2) 0.2700(2) 1.3362(2) 0.066(1) Uiso 1.00 1 c . . . H68 H 0.3608(2) 0.3148(2) 1.2868(2) 0.066(1) Uiso 1.00 1 c . . . H69 H 0.2808(3) 0.2597(3) 1.4139(3) 0.115(2) Uiso 1.00 1 c . . . H70 H 0.1493(4) 0.1869(3) 1.3895(4) 0.154(3) Uiso 1.00 1 c . . . H71 H 0.0753(3) 0.1083(3) 1.2373(4) 0.125(2) Uiso 1.00 1 c . . . H72 H 0.1362(2) 0.0903(2) 1.1088(3) 0.094(2) Uiso 1.00 1 c . . . H73 H 0.4851(1) 0.3223(1) 1.2194(2) 0.050(1) Uiso 1.00 1 c . . . H74 H 0.4587(1) 0.2594(1) 1.1133(2) 0.050(1) Uiso 1.00 1 c . . . H75 H 0.0603(4) 0.3947(4) 1.1133(4) 0.142(2) Uiso 1.00 1 c . . . H76 H 0.0761(4) 0.4654(4) 1.0866(4) 0.141(2) Uiso 1.00 1 c . . . H77 H -0.0084(4) 0.4283(4) 1.0930(4) 0.141(2) Uiso 1.00 1 c . . . H78 H -0.1272(3) 0.2224(5) 1.0583(7) 0.180(4) Uiso 1.00 1 c . . . H79 H -0.1135(3) 0.2773(5) 1.0075(7) 0.180(4) Uiso 1.00 1 c . . . H80 H -0.1982(3) 0.2256(5) 0.9938(7) 0.180(4) Uiso 1.00 1 c . . . H81 H 0.0124(4) 0.0570(4) 0.9380(4) 0.151(3) Uiso 1.00 1 c . . . H82 H 0.0349(4) 0.1068(4) 0.8826(4) 0.151(3) Uiso 1.00 1 c . . . H83 H 0.1006(4) 0.0900(4) 0.9395(4) 0.151(3) Uiso 1.00 1 c . . . H84 H -0.0514(3) 0.2900(4) 1.3005(5) 0.130(2) Uiso 1.00 1 c . . . H85 H 0.0320(3) 0.2963(4) 1.2779(5) 0.130(2) Uiso 1.00 1 c . . . H86 H 0.0234(3) 0.3415(4) 1.3819(5) 0.130(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0402(2) 0.0268(1) 0.0388(2) 0.0106(1) 0.0097(1) 0.0102(1) Zn2 0.0400(2) 0.0340(2) 0.0383(2) 0.0128(1) 0.0017(1) 0.0037(1) Zn3 0.0417(2) 0.0333(2) 0.0349(2) 0.0110(1) 0.0076(1) 0.0065(1) Zn4 0.0450(2) 0.0310(2) 0.0373(2) 0.0138(1) 0.0114(1) 0.0115(1) Cl1 0.0384(3) 0.0457(4) 0.0545(4) 0.0102(3) 0.0095(3) 0.0096(3) Cl2 0.0412(4) 0.0453(4) 0.0614(4) 0.0107(3) 0.0162(3) 0.0177(3) Cl3 0.0400(3) 0.0493(4) 0.0555(4) 0.0139(3) 0.0176(3) 0.0144(3) Cl4 0.0381(3) 0.0495(4) 0.0555(4) 0.0158(3) 0.0141(3) 0.0164(3) Cl5 0.0573(5) 0.0719(6) 0.0966(7) 0.0149(4) 0.0250(5) 0.0495(6) Cl6 0.0600(5) 0.0686(6) 0.0725(5) 0.0246(4) 0.0204(4) 0.0413(5) O1 0.043(1) 0.0258(9) 0.0375(9) 0.0106(7) 0.0075(8) 0.0083(7) O2 0.082(2) 0.045(1) 0.052(1) 0.031(1) 0.023(1) 0.023(1) O3 0.129(3) 0.055(2) 0.051(1) 0.045(2) 0.010(2) 0.026(1) O4 0.072(1) 0.047(1) 0.047(1) 0.026(1) -0.002(1) 0.015(1) O5 0.042(1) 0.038(1) 0.0336(9) 0.0167(8) 0.0034(8) 0.0075(8) O6 0.060(1) 0.049(1) 0.045(1) 0.015(1) 0.009(1) 0.024(1) O7 0.076(2) 0.055(1) 0.047(1) 0.031(1) 0.015(1) 0.027(1) O8 0.079(2) 0.048(1) 0.049(1) 0.029(1) 0.015(1) 0.024(1) O9 0.040(1) 0.033(1) 0.047(1) 0.0118(8) 0.0116(8) 0.0109(8) O10 0.042(1) 0.032(1) 0.041(1) 0.0113(8) 0.0115(8) 0.0104(8) O11 0.0384(9) 0.036(1) 0.043(1) 0.0095(8) 0.0044(8) 0.0055(8) O12 0.043(1) 0.036(1) 0.0381(9) 0.0142(8) 0.0064(8) 0.0063(8) O13 0.046(1) 0.034(1) 0.0387(9) 0.0104(8) 0.0072(8) 0.0077(8) O14 0.042(1) 0.036(1) 0.0360(9) 0.0111(8) 0.0109(8) 0.0086(8) O15 0.044(1) 0.031(1) 0.0398(9) 0.0113(8) 0.0088(8) 0.0096(8) O16 0.047(1) 0.033(1) 0.042(1) 0.0159(8) 0.0144(8) 0.0123(8) O17 0.124(4) 0.140(5) 0.183(6) 0.049(4) -0.045(4) 0.010(4) O18 0.171(7) 0.170(8) 0.72(3) 0.084(6) 0.12(1) 0.29(1) O19 0.197(8) 0.49(2) 0.24(1) 0.19(1) 0.143(8) 0.26(1) O20 0.083(3) 0.128(4) 0.188(6) 0.003(3) 0.016(3) 0.072(4) O21 0.129(4) 0.100(3) 0.124(4) 0.002(3) 0.018(3) 0.039(3) O22 0.127(4) 0.151(5) 0.150(5) 0.050(4) -0.047(4) 0.041(4) O23 0.207(7) 0.181(6) 0.190(6) 0.138(6) 0.127(6) 0.104(5) O24 0.140(4) 0.127(4) 0.125(3) 0.049(3) 0.068(3) 0.084(3) N1 0.047(1) 0.035(1) 0.038(1) 0.016(1) 0.005(1) 0.0139(9) N2 0.043(1) 0.037(1) 0.049(1) 0.011(1) 0.016(1) 0.019(1) N3 0.052(1) 0.037(1) 0.035(1) 0.014(1) 0.003(1) 0.0097(9) N4 0.045(1) 0.038(1) 0.057(1) 0.009(1) -0.004(1) 0.015(1) N5 0.053(1) 0.039(1) 0.036(1) 0.012(1) 0.013(1) 0.012(1) N6 0.042(1) 0.044(1) 0.037(1) 0.012(1) 0.003(1) 0.011(1) N7 0.048(1) 0.041(1) 0.042(1) 0.022(1) 0.005(1) 0.012(1) N8 0.062(2) 0.049(1) 0.057(2) 0.028(1) 0.031(1) 0.029(1) N9 0.098(3) 0.131(4) 0.068(3) 0.012(3) 0.003(2) 0.031(3) N10 0.151(8) 0.26(1) 0.165(9) -0.050(9) -0.022(7) 0.16(1) N11 0.115(4) 0.105(4) 0.113(4) 0.015(3) 0.006(3) 0.013(4) N12 0.106(5) 0.194(9) 0.26(1) 0.050(5) 0.072(6) 0.153(9) C1 0.063(2) 0.033(2) 0.056(2) 0.009(1) 0.010(2) 0.008(1) C2 0.051(2) 0.031(1) 0.048(2) 0.009(1) 0.012(1) 0.009(1) C3 0.043(1) 0.037(1) 0.044(1) 0.005(1) 0.001(1) 0.011(1) C4 0.041(1) 0.036(1) 0.042(1) 0.010(1) 0.006(1) 0.010(1) C5 0.037(1) 0.030(1) 0.034(1) 0.010(1) 0.010(1) 0.009(1) C6 0.042(1) 0.031(1) 0.039(1) 0.014(1) 0.012(1) 0.011(1) C7 0.050(2) 0.031(1) 0.041(1) 0.017(1) 0.013(1) 0.009(1) C8 0.046(1) 0.038(1) 0.049(2) 0.022(1) 0.010(1) 0.015(1) C9 0.063(2) 0.040(2) 0.050(2) 0.020(1) 0.013(1) 0.024(1) C10 0.051(2) 0.039(1) 0.040(1) 0.014(1) 0.016(1) 0.016(1) C11 0.072(2) 0.038(2) 0.066(2) 0.011(1) 0.020(2) 0.022(1) C12 0.055(2) 0.059(2) 0.080(2) 0.000(2) 0.023(2) 0.025(2) C13 0.049(2) 0.062(2) 0.081(3) 0.009(2) 0.018(2) 0.028(2) C14 0.042(2) 0.046(2) 0.066(2) 0.014(1) 0.017(1) 0.019(1) C15 0.049(2) 0.054(2) 0.044(1) 0.021(1) 0.000(1) 0.017(1) C16 0.063(2) 0.057(2) 0.045(2) 0.025(2) -0.002(1) 0.016(1) C17 0.117(4) 0.053(2) 0.077(2) 0.040(2) 0.054(2) 0.038(2) C18 0.171(5) 0.063(2) 0.052(2) 0.061(3) 0.040(3) 0.034(2) C19 0.148(5) 0.077(3) 0.052(2) 0.072(3) 0.006(2) 0.024(2) C20 0.083(3) 0.085(3) 0.062(2) 0.047(2) -0.008(2) 0.018(2) C21 0.106(3) 0.055(2) 0.048(2) 0.037(2) 0.004(2) 0.020(2) C22 0.087(3) 0.050(2) 0.049(2) 0.027(2) 0.018(2) 0.021(1) C23 0.061(2) 0.044(2) 0.043(2) 0.018(1) -0.006(1) 0.007(1) C24 0.051(2) 0.035(1) 0.057(2) 0.012(1) -0.008(1) 0.017(1) C25 0.065(2) 0.042(2) 0.067(2) 0.006(2) -0.019(2) 0.020(2) C26 0.049(2) 0.059(2) 0.088(3) -0.005(2) -0.019(2) 0.037(2) C27 0.053(2) 0.065(2) 0.106(3) 0.009(2) 0.012(2) 0.047(3) C28 0.048(2) 0.052(2) 0.072(2) 0.012(1) 0.014(2) 0.026(2) C29 0.045(1) 0.038(1) 0.040(1) 0.014(1) 0.011(1) 0.010(1) C30 0.039(1) 0.036(1) 0.038(1) 0.013(1) 0.007(1) 0.009(1) C31 0.044(1) 0.039(1) 0.043(1) 0.015(1) 0.010(1) 0.010(1) C32 0.049(2) 0.033(1) 0.046(1) 0.013(1) 0.009(1) 0.006(1) C33 0.084(3) 0.038(2) 0.071(2) 0.025(2) 0.031(2) 0.013(2) C34 0.049(2) 0.034(1) 0.051(2) 0.009(1) 0.008(1) 0.012(1) C35 0.042(1) 0.035(1) 0.043(1) 0.011(1) 0.008(1) 0.012(1) C36 0.036(1) 0.033(1) 0.036(1) 0.010(1) 0.004(1) 0.007(1) C37 0.055(2) 0.042(2) 0.048(2) 0.007(1) 0.015(1) 0.017(1) C38 0.058(2) 0.049(2) 0.051(2) 0.021(1) 0.010(1) 0.023(1) C39 0.047(2) 0.049(2) 0.035(1) 0.018(1) 0.002(1) 0.010(1) C40 0.076(2) 0.064(2) 0.062(2) 0.042(2) 0.022(2) 0.021(2) C41 0.068(2) 0.097(3) 0.065(2) 0.045(2) 0.027(2) 0.021(2) C42 0.049(2) 0.082(3) 0.048(2) 0.018(2) 0.015(1) 0.024(2) C43 0.047(2) 0.055(2) 0.042(1) 0.009(1) 0.006(1) 0.016(1) C44 0.068(2) 0.054(2) 0.047(2) 0.007(2) 0.020(2) 0.023(1) C45 0.078(2) 0.049(2) 0.039(1) 0.010(2) 0.013(2) 0.019(1) C46 0.051(2) 0.049(2) 0.051(2) 0.014(1) 0.011(1) 0.024(1) C47 0.059(2) 0.045(2) 0.044(1) 0.019(1) 0.005(1) 0.021(1) C48 0.082(2) 0.059(2) 0.051(2) 0.033(2) 0.022(2) 0.032(2) C49 0.084(3) 0.064(2) 0.068(2) 0.035(2) 0.034(2) 0.040(2) C50 0.086(2) 0.062(2) 0.051(2) 0.048(2) 0.012(2) 0.024(2) C51 0.063(2) 0.052(2) 0.044(2) 0.030(2) -0.000(1) 0.014(1) C52 0.074(2) 0.049(2) 0.036(1) 0.032(2) 0.005(1) 0.010(1) C53 0.083(2) 0.045(2) 0.049(2) 0.035(2) 0.028(2) 0.025(1) C54 0.138(5) 0.081(3) 0.059(2) 0.061(3) 0.052(3) 0.043(2) C55 0.163(6) 0.118(5) 0.130(5) 0.074(5) 0.107(5) 0.094(5) C56 0.110(4) 0.098(4) 0.097(4) 0.026(3) 0.063(3) 0.054(3) C57 0.077(3) 0.065(3) 0.091(3) 0.015(2) 0.044(2) 0.037(2) C58 0.040(1) 0.044(2) 0.045(1) 0.015(1) -0.000(1) 0.010(1) C59 0.037(1) 0.032(1) 0.031(1) 0.010(1) 0.006(1) 0.016(1) C60 0.042(1) 0.030(1) 0.032(1) 0.014(1) 0.010(1) 0.015(1) C61 0.036(1) 0.037(1) 0.034(1) 0.015(1) 0.007(1) 0.014(1) C62 0.042(1) 0.030(1) 0.031(1) 0.012(1) 0.005(1) 0.013(1) C63 0.040(1) 0.033(1) 0.032(1) 0.015(1) 0.008(1) 0.013(1) C64 0.039(1) 0.036(1) 0.033(1) 0.016(1) 0.012(1) 0.012(1) C65 0.048(1) 0.033(1) 0.030(1) 0.015(1) 0.005(1) 0.015(1) C66 0.046(1) 0.030(1) 0.032(1) 0.015(1) 0.012(1) 0.015(1) C67 0.040(1) 0.034(1) 0.037(1) 0.013(1) 0.008(1) 0.015(1) C68 0.041(1) 0.034(1) 0.030(1) 0.013(1) 0.004(1) 0.014(1) C69 0.042(1) 0.035(1) 0.032(1) 0.014(1) 0.008(1) 0.015(1) C70 0.034(1) 0.035(1) 0.034(1) 0.010(1) 0.007(1) 0.013(1) C71 0.120(6) 0.133(6) 0.100(4) 0.002(5) 0.034(4) 0.009(4) C72 0.062(2) 0.095(3) 0.065(3) 0.009(2) 0.011(2) 0.025(2) C73 0.106(5) 0.132(6) 0.184(8) 0.059(5) 0.047(5) 0.106(6) C74 0.080(4) 0.167(9) 0.157(8) 0.009(5) -0.006(5) 0.122(8) C75 0.123(5) 0.160(7) 0.094(4) 0.087(5) 0.053(4) 0.034(4) C76 0.076(3) 0.125(5) 0.086(3) 0.025(3) 0.028(3) 0.046(4) C77 0.086(4) 0.118(5) 0.125(5) 0.004(3) 0.017(4) 0.038(4) C78 0.072(3) 0.126(5) 0.121(5) 0.030(3) 0.034(3) 0.070(4) #========================================================================== #=== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #========================================================================== #=== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . O1 . 2.032(2) yes Zn1 . O9 . 2.0380(19) yes Zn1 . O10 . 2.053(2) yes Zn1 . N1 . 2.122(2) yes Zn1 . N2 . 2.063(3) yes Zn2 . O5 . 2.0250(19) yes Zn2 . O11 . 2.037(2) yes Zn2 . O12 . 2.088(2) yes Zn2 . N3 . 2.115(3) yes Zn2 . N4 . 2.085(3) yes Zn3 . O5 . 2.0415(18) yes Zn3 . O13 . 2.040(2) yes Zn3 . O14 . 2.039(2) yes Zn3 . N5 . 2.124(3) yes Zn3 . N6 . 2.073(3) yes Zn4 . O1 . 2.013(2) yes Zn4 . O15 . 2.056(2) yes Zn4 . O16 . 2.031(2) yes Zn4 . N7 . 2.129(3) yes Zn4 . N8 . 2.084(3) yes Cl1 . C70 . 1.720(3) yes Cl2 . C67 . 1.721(3) yes Cl3 . C64 . 1.717(3) yes Cl4 . C61 . 1.714(3) yes Cl5 . O17 . 1.484(7) yes Cl5 . O18 . 1.327(8) yes Cl5 . O19 . 1.380(9) yes Cl5 . O20 . 1.373(5) yes Cl6 . O21 . 1.480(5) yes Cl6 . O22 . 1.388(5) yes Cl6 . O23 . 1.390(5) yes Cl6 . O24 . 1.405(4) yes O1 . C5 . 1.354(3) yes O2 . C16 . 1.417(4) yes O2 . C17 . 1.416(5) yes O3 . C18 . 1.419(6) yes O3 . C19 . 1.418(6) yes O4 . C20 . 1.412(5) yes O4 . C21 . 1.440(5) yes O5 . C36 . 1.346(3) yes O6 . C45 . 1.403(4) yes O6 . C46 . 1.420(4) yes O7 . C47 . 1.404(4) yes O7 . C48 . 1.423(4) yes O8 . C49 . 1.417(5) yes O8 . C50 . 1.435(5) yes O9 . C59 . 1.238(3) yes O10 . C60 . 1.249(3) yes O11 . C62 . 1.245(4) yes O12 . C63 . 1.247(3) yes O13 . C68 . 1.261(3) yes O14 . C69 . 1.252(3) yes O15 . C65 . 1.251(3) yes O16 . C66 . 1.253(3) yes N1 . C8 . 1.493(4) yes N1 . C9 . 1.473(4) yes N1 . C15 . 1.496(4) yes N2 . C10 . 1.317(4) yes N2 . C14 . 1.347(4) yes N3 . C22 . 1.493(5) yes N3 . C23 . 1.483(4) yes N3 . C29 . 1.489(4) yes N4 . C24 . 1.335(5) yes N4 . C28 . 1.336(5) yes N5 . C37 . 1.497(4) yes N5 . C38 . 1.479(4) yes N5 . C44 . 1.482(4) yes N6 . C39 . 1.321(4) yes N6 . C43 . 1.340(5) yes N7 . C51 . 1.477(4) yes N7 . C52 . 1.467(4) yes N7 . C58 . 1.487(5) yes N8 . C53 . 1.315(5) yes N8 . C57 . 1.353(6) yes N9 . C72 . 1.099(7) yes N10 . C74 . 1.198(18) yes N11 . C76 . 1.141(9) yes N12 . C78 . 1.14(1) yes C1 . C2 . 1.503(4) yes C2 . C3 . 1.378(5) yes C2 . C7 . 1.390(5) yes C3 . C4 . 1.409(4) yes C4 . C5 . 1.392(4) yes C4 . C58 . 1.497(4) yes C5 . C6 . 1.394(4) yes C6 . C7 . 1.397(4) yes C6 . C8 . 1.494(4) yes C9 . C10 . 1.515(5) yes C10 . C11 . 1.385(5) yes C11 . C12 . 1.389(6) yes C12 . C13 . 1.369(7) yes C13 . C14 . 1.368(5) yes C15 . C16 . 1.507(5) yes C17 . C18 . 1.481(8) yes C19 . C20 . 1.473(9) yes C21 . C22 . 1.500(6) yes C23 . C24 . 1.490(6) yes C24 . C25 . 1.392(5) yes C25 . C26 . 1.366(7) yes C26 . C27 . 1.369(8) yes C27 . C28 . 1.372(6) yes C29 . C30 . 1.501(5) yes C30 . C31 . 1.388(4) yes C30 . C36 . 1.405(4) yes C31 . C32 . 1.392(5) yes C32 . C33 . 1.511(4) yes C32 . C34 . 1.374(5) yes C34 . C35 . 1.392(4) yes C35 . C36 . 1.411(5) yes C35 . C37 . 1.491(5) yes C38 . C39 . 1.499(5) yes C39 . C40 . 1.409(5) yes C40 . C41 . 1.368(7) yes C41 . C42 . 1.375(7) yes C42 . C43 . 1.369(5) yes C44 . C45 . 1.514(5) yes C46 . C47 . 1.500(5) yes C48 . C49 . 1.510(5) yes C50 . C51 . 1.488(6) yes C52 . C53 . 1.503(6) yes C53 . C54 . 1.396(6) yes C54 . C55 . 1.400(11) yes C55 . C56 . 1.353(11) yes C56 . C57 . 1.371(7) yes C59 . C60 . 1.528(4) yes C59 . C64 . 1.400(4) yes C60 . C61 . 1.397(4) yes C61 . C62 . 1.392(4) yes C62 . C63 . 1.538(4) yes C63 . C64 . 1.381(4) yes C65 . C66 . 1.515(4) yes C65 . C70 . 1.396(4) yes C66 . C67 . 1.398(4) yes C67 . C68 . 1.386(4) yes C68 . C69 . 1.534(4) yes C69 . C70 . 1.388(4) yes C71 . C72 . 1.441(9) yes C73 . C74 . 1.382(17) yes C75 . C76 . 1.407(11) yes C77 . C78 . 1.398(12) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Zn1 . O9 . 120.07(8) yes O1 . Zn1 . O10 . 99.98(8) yes O9 . Zn1 . O10 . 79.45(8) yes O1 . Zn1 . N1 . 97.41(8) yes O9 . Zn1 . N1 . 142.30(9) yes O10 . Zn1 . N1 . 99.13(9) yes O1 . Zn1 . N2 . 95.55(9) yes O9 . Zn1 . N2 . 90.47(9) yes O10 . Zn1 . N2 . 164.23(9) yes N1 . Zn1 . N2 . 81.4(1) yes O5 . Zn2 . O11 . 110.73(8) yes O5 . Zn2 . O12 . 87.52(8) yes O11 . Zn2 . O12 . 79.34(8) yes O5 . Zn2 . N3 . 96.79(9) yes O11 . Zn2 . N3 . 152.46(9) yes O12 . Zn2 . N3 . 101.50(9) yes O5 . Zn2 . N4 . 108.9(1) yes O11 . Zn2 . N4 . 90.1(1) yes O12 . Zn2 . N4 . 162.91(9) yes N3 . Zn2 . N4 . 81.76(11) yes O5 . Zn3 . O13 . 96.51(8) yes O5 . Zn3 . O14 . 132.46(9) yes O13 . Zn3 . O14 . 80.06(8) yes O5 . Zn3 . N5 . 96.57(9) yes O13 . Zn3 . N5 . 102.73(9) yes O14 . Zn3 . N5 . 130.65(9) yes O5 . Zn3 . N6 . 92.84(9) yes O13 . Zn3 . N6 . 168.86(9) yes O14 . Zn3 . N6 . 89.17(9) yes N5 . Zn3 . N6 . 82.1(1) yes O1 . Zn4 . O15 . 92.97(8) yes O1 . Zn4 . O16 . 106.30(8) yes O15 . Zn4 . O16 . 80.01(8) yes O1 . Zn4 . N7 . 96.17(9) yes O15 . Zn4 . N7 . 96.98(9) yes O16 . Zn4 . N7 . 157.43(9) yes O1 . Zn4 . N8 . 111.62(9) yes O15 . Zn4 . N8 . 155.41(9) yes O16 . Zn4 . N8 . 92.1(1) yes N7 . Zn4 . N8 . 81.36(12) yes O17 . Cl5 . O18 . 117.0(9) yes O17 . Cl5 . O19 . 101.1(5) yes O18 . Cl5 . O19 . 119.3(10) yes O17 . Cl5 . O20 . 103.0(5) yes O18 . Cl5 . O20 . 108.1(5) yes O19 . Cl5 . O20 . 106.8(8) yes O21 . Cl6 . O22 . 102.8(4) yes O21 . Cl6 . O23 . 106.7(5) yes O22 . Cl6 . O23 . 109.7(5) yes O21 . Cl6 . O24 . 105.2(3) yes O22 . Cl6 . O24 . 118.3(5) yes O23 . Cl6 . O24 . 112.8(4) yes Zn1 . O1 . Zn4 . 126.59(9) yes Zn1 . O1 . C5 . 112.36(17) yes Zn4 . O1 . C5 . 119.37(17) yes C16 . O2 . C17 . 113.2(3) yes C18 . O3 . C19 . 112.9(3) yes C20 . O4 . C21 . 112.6(3) yes Zn2 . O5 . Zn3 . 125.9(1) yes Zn2 . O5 . C36 . 118.74(16) yes Zn3 . O5 . C36 . 113.14(16) yes C45 . O6 . C46 . 112.7(3) yes C47 . O7 . C48 . 110.8(2) yes C49 . O8 . C50 . 114.6(3) yes Zn1 . O9 . C59 . 113.93(17) yes Zn1 . O10 . C60 . 113.09(18) yes Zn2 . O11 . C62 . 114.48(18) yes Zn2 . O12 . C63 . 113.66(18) yes Zn3 . O13 . C68 . 113.76(18) yes Zn3 . O14 . C69 . 114.36(18) yes Zn4 . O15 . C65 . 113.31(19) yes Zn4 . O16 . C66 . 113.65(18) yes Zn1 . N1 . C8 . 104.08(16) yes Zn1 . N1 . C9 . 109.55(18) yes C8 . N1 . C9 . 110.9(2) yes Zn1 . N1 . C15 . 111.76(18) yes C8 . N1 . C15 . 108.1(2) yes C9 . N1 . C15 . 112.1(2) yes Zn1 . N2 . C10 . 115.8(2) yes Zn1 . N2 . C14 . 124.2(2) yes C10 . N2 . C14 . 119.8(3) yes Zn2 . N3 . C22 . 109.60(19) yes Zn2 . N3 . C23 . 109.5(2) yes C22 . N3 . C23 . 111.8(3) yes Zn2 . N3 . C29 . 105.75(17) yes C22 . N3 . C29 . 107.9(3) yes C23 . N3 . C29 . 112.0(2) yes Zn2 . N4 . C24 . 114.2(2) yes Zn2 . N4 . C28 . 126.0(2) yes C24 . N4 . C28 . 119.4(3) yes Zn3 . N5 . C37 . 104.17(19) yes Zn3 . N5 . C38 . 108.1(2) yes C37 . N5 . C38 . 109.1(2) yes Zn3 . N5 . C44 . 115.6(2) yes C37 . N5 . C44 . 106.7(3) yes C38 . N5 . C44 . 112.6(3) yes Zn3 . N6 . C39 . 114.0(2) yes Zn3 . N6 . C43 . 125.2(2) yes C39 . N6 . C43 . 120.1(3) yes Zn4 . N7 . C51 . 108.10(19) yes Zn4 . N7 . C52 . 108.8(2) yes C51 . N7 . C52 . 110.7(3) yes Zn4 . N7 . C58 . 105.80(18) yes C51 . N7 . C58 . 110.0(3) yes C52 . N7 . C58 . 113.2(3) yes Zn4 . N8 . C53 . 114.6(2) yes Zn4 . N8 . C57 . 124.7(3) yes C53 . N8 . C57 . 119.4(3) yes C1 . C2 . C3 . 121.2(3) yes C1 . C2 . C7 . 120.9(3) yes C3 . C2 . C7 . 117.9(3) yes C2 . C3 . C4 . 121.4(3) yes C3 . C4 . C5 . 119.5(3) yes C3 . C4 . C58 . 118.7(3) yes C5 . C4 . C58 . 121.7(3) yes O1 . C5 . C4 . 121.0(2) yes O1 . C5 . C6 . 119.2(2) yes C4 . C5 . C6 . 119.9(2) yes C5 . C6 . C7 . 119.0(3) yes C5 . C6 . C8 . 121.2(2) yes C7 . C6 . C8 . 119.8(3) yes C2 . C7 . C6 . 122.2(3) yes N1 . C8 . C6 . 113.5(2) yes N1 . C9 . C10 . 113.1(2) yes N2 . C10 . C9 . 117.4(3) yes N2 . C10 . C11 . 121.6(3) yes C9 . C10 . C11 . 120.9(3) yes C10 . C11 . C12 . 117.7(3) yes C11 . C12 . C13 . 120.9(4) yes C12 . C13 . C14 . 117.3(4) yes N2 . C14 . C13 . 122.6(3) yes N1 . C15 . C16 . 115.0(3) yes O2 . C16 . C15 . 108.6(3) yes O2 . C17 . C18 . 116.2(4) yes O3 . C18 . C17 . 110.8(3) yes O3 . C19 . C20 . 110.2(3) yes O4 . C20 . C19 . 114.0(5) yes O4 . C21 . C22 . 107.2(3) yes N3 . C22 . C21 . 112.8(4) yes N3 . C23 . C24 . 113.7(3) yes N4 . C24 . C23 . 118.2(3) yes N4 . C24 . C25 . 121.0(4) yes C23 . C24 . C25 . 120.8(3) yes C24 . C25 . C26 . 119.3(4) yes C25 . C26 . C27 . 119.0(3) yes C26 . C27 . C28 . 119.6(4) yes N4 . C28 . C27 . 121.7(4) yes N3 . C29 . C30 . 113.3(3) yes C29 . C30 . C31 . 118.9(3) yes C29 . C30 . C36 . 121.4(3) yes C31 . C30 . C36 . 119.5(3) yes C30 . C31 . C32 . 121.6(3) yes C31 . C32 . C33 . 119.3(3) yes C31 . C32 . C34 . 118.5(3) yes C33 . C32 . C34 . 122.1(3) yes C32 . C34 . C35 . 121.9(3) yes C34 . C35 . C36 . 119.4(3) yes C34 . C35 . C37 . 121.1(3) yes C36 . C35 . C37 . 119.5(3) yes O5 . C36 . C30 . 121.7(3) yes O5 . C36 . C35 . 119.3(3) yes C30 . C36 . C35 . 119.0(3) yes N5 . C37 . C35 . 114.0(3) yes N5 . C38 . C39 . 113.2(3) yes N6 . C39 . C38 . 117.9(3) yes N6 . C39 . C40 . 120.7(3) yes C38 . C39 . C40 . 121.3(3) yes C39 . C40 . C41 . 118.5(4) yes C40 . C41 . C42 . 120.1(4) yes C41 . C42 . C43 . 118.4(4) yes N6 . C43 . C42 . 122.2(4) yes N5 . C44 . C45 . 116.7(3) yes O6 . C45 . C44 . 110.3(3) yes O6 . C46 . C47 . 115.4(3) yes O7 . C47 . C46 . 109.5(3) yes O7 . C48 . C49 . 108.1(3) yes O8 . C49 . C48 . 112.9(3) yes O8 . C50 . C51 . 106.6(3) yes N7 . C51 . C50 . 114.1(3) yes N7 . C52 . C53 . 113.6(3) yes N8 . C53 . C52 . 116.9(3) yes N8 . C53 . C54 . 122.4(4) yes C52 . C53 . C54 . 120.6(4) yes C53 . C54 . C55 . 116.4(5) yes C54 . C55 . C56 . 121.6(4) yes C55 . C56 . C57 . 117.9(6) yes N8 . C57 . C56 . 122.2(5) yes N7 . C58 . C4 . 113.9(3) yes O9 . C59 . C60 . 116.0(2) yes O9 . C59 . C64 . 124.9(2) yes C60 . C59 . C64 . 119.1(2) yes O10 . C60 . C59 . 115.8(2) yes O10 . C60 . C61 . 124.6(2) yes C59 . C60 . C61 . 119.6(2) yes Cl4 . C61 . C60 . 119.9(2) yes Cl4 . C61 . C62 . 119.3(2) yes C60 . C61 . C62 . 120.8(2) yes O11 . C62 . C61 . 124.3(3) yes O11 . C62 . C63 . 116.7(2) yes C61 . C62 . C63 . 119.0(2) yes O12 . C63 . C62 . 115.4(2) yes O12 . C63 . C64 . 124.9(2) yes C62 . C63 . C64 . 119.7(2) yes Cl3 . C64 . C59 . 118.9(2) yes Cl3 . C64 . C63 . 119.8(2) yes C59 . C64 . C63 . 121.3(2) yes O15 . C65 . C66 . 116.0(2) yes O15 . C65 . C70 . 124.9(3) yes C66 . C65 . C70 . 119.2(2) yes O16 . C66 . C65 . 116.8(2) yes O16 . C66 . C67 . 123.3(3) yes C65 . C66 . C67 . 119.9(2) yes Cl2 . C67 . C66 . 119.6(2) yes Cl2 . C67 . C68 . 119.6(2) yes C66 . C67 . C68 . 120.8(3) yes O13 . C68 . C67 . 124.8(3) yes O13 . C68 . C69 . 115.9(2) yes C67 . C68 . C69 . 119.3(2) yes O14 . C69 . C68 . 115.5(2) yes O14 . C69 . C70 . 125.1(3) yes C68 . C69 . C70 . 119.3(2) yes Cl1 . C70 . C65 . 118.7(2) yes Cl1 . C70 . C69 . 120.1(2) yes C65 . C70 . C69 . 121.1(3) yes N9 . C72 . C71 . 175.8(8) yes N10 . C74 . C73 . 177.0(10) yes N11 . C76 . C75 . 177.9(8) yes N12 . C78 . C77 . 178.7(10) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O9 . Zn1 . O1 . Zn4 . -30.3(4) yes O9 . Zn1 . O1 . C5 . 134.7(3) yes O10 . Zn1 . O1 . Zn4 . 53.2(3) yes O10 . Zn1 . O1 . C5 . -141.8(3) yes N1 . Zn1 . O1 . Zn4 . 153.9(3) yes N1 . Zn1 . O1 . C5 . -41.1(4) yes N2 . Zn1 . O1 . Zn4 . -124.1(3) yes N2 . Zn1 . O1 . C5 . 40.9(4) yes O1 . Zn1 . O9 . C59 . 106.6(4) yes O10 . Zn1 . O9 . C59 . 11.1(4) yes N1 . Zn1 . O9 . C59 . -80.2(6) yes N2 . Zn1 . O9 . C59 . -156.7(4) yes O1 . Zn1 . O10 . C60 . -130.5(3) yes O9 . Zn1 . O10 . C60 . -11.5(4) yes N1 . Zn1 . O10 . C60 . 130.2(4) yes N2 . Zn1 . O10 . C60 . 39.5(1) yes O1 . Zn1 . N1 . C8 . -12.3(4) yes O1 . Zn1 . N1 . C9 . 106.3(4) yes O1 . Zn1 . N1 . C15 . -128.8(4) yes O9 . Zn1 . N1 . C8 . 173.6(4) yes O9 . Zn1 . N1 . C9 . -67.7(6) yes O9 . Zn1 . N1 . C15 . 57.1(7) yes O10 . Zn1 . N1 . C8 . 89.1(4) yes O10 . Zn1 . N1 . C9 . -152.3(4) yes O10 . Zn1 . N1 . C15 . -27.4(4) yes N2 . Zn1 . N1 . C8 . -106.9(4) yes N2 . Zn1 . N1 . C9 . 11.8(4) yes N2 . Zn1 . N1 . C15 . 136.6(4) yes O1 . Zn1 . N2 . C10 . -99.8(4) yes O1 . Zn1 . N2 . C14 . 74.8(5) yes O9 . Zn1 . N2 . C10 . 139.9(4) yes O9 . Zn1 . N2 . C14 . -45.5(5) yes O10 . Zn1 . N2 . C10 . 90.1(1) yes O10 . Zn1 . N2 . C14 . -95.3(1) yes N1 . Zn1 . N2 . C10 . -3.1(5) yes N1 . Zn1 . N2 . C14 . 171.5(5) yes O11 . Zn2 . O5 . Zn3 . -42.6(4) yes O11 . Zn2 . O5 . C36 . 155.6(3) yes O12 . Zn2 . O5 . Zn3 . 35.0(3) yes O12 . Zn2 . O5 . C36 . -126.8(4) yes N3 . Zn2 . O5 . Zn3 . 136.3(3) yes N3 . Zn2 . O5 . C36 . -25.5(5) yes N4 . Zn2 . O5 . Zn3 . -140.1(3) yes N4 . Zn2 . O5 . C36 . 58.1(5) yes O5 . Zn2 . O11 . C62 . 89.2(4) yes O12 . Zn2 . O11 . C62 . 6.0(4) yes N3 . Zn2 . O11 . C62 . -88.5(8) yes N4 . Zn2 . O11 . C62 . -160.5(4) yes O5 . Zn2 . O12 . C63 . -115.1(4) yes O11 . Zn2 . O12 . C63 . -3.5(4) yes N3 . Zn2 . O12 . C63 . 148.5(4) yes N4 . Zn2 . O12 . C63 . 49.0(1) yes O5 . Zn2 . N3 . C22 . -139.1(4) yes O5 . Zn2 . N3 . C23 . 97.9(4) yes O5 . Zn2 . N3 . C29 . -23.0(4) yes O11 . Zn2 . N3 . C22 . 38.7(9) yes O11 . Zn2 . N3 . C23 . -84.3(8) yes O11 . Zn2 . N3 . C29 . 154.8(6) yes O12 . Zn2 . N3 . C22 . -50.3(5) yes O12 . Zn2 . N3 . C23 . -173.3(4) yes O12 . Zn2 . N3 . C29 . 65.9(4) yes N4 . Zn2 . N3 . C22 . 112.7(5) yes N4 . Zn2 . N3 . C23 . -10.3(4) yes N4 . Zn2 . N3 . C29 . -131.2(4) yes O5 . Zn2 . N4 . C24 . -92.7(5) yes O5 . Zn2 . N4 . C28 . 94.3(6) yes O11 . Zn2 . N4 . C24 . 155.3(5) yes O11 . Zn2 . N4 . C28 . -17.7(6) yes O12 . Zn2 . N4 . C24 . 104.1(1) yes O12 . Zn2 . N4 . C28 . -68.9(1) yes N3 . Zn2 . N4 . C24 . 1.7(5) yes N3 . Zn2 . N4 . C28 . -171.3(6) yes O13 . Zn3 . O5 . Zn2 . 51.6(4) yes O13 . Zn3 . O5 . C36 . -145.8(3) yes O14 . Zn3 . O5 . Zn2 . -30.9(5) yes O14 . Zn3 . O5 . C36 . 131.8(4) yes N5 . Zn3 . O5 . Zn2 . 155.3(3) yes N5 . Zn3 . O5 . C36 . -42.1(4) yes N6 . Zn3 . O5 . Zn2 . -122.4(3) yes N6 . Zn3 . O5 . C36 . 40.3(4) yes O5 . Zn3 . O13 . C68 . -137.7(4) yes O14 . Zn3 . O13 . C68 . -5.6(4) yes N5 . Zn3 . O13 . C68 . 124.0(4) yes N6 . Zn3 . O13 . C68 . 9.3(2) yes O5 . Zn3 . O14 . C69 . 95.4(5) yes O13 . Zn3 . O14 . C69 . 5.6(4) yes N5 . Zn3 . O14 . C69 . -92.7(5) yes N6 . Zn3 . O14 . C69 . -171.5(4) yes O5 . Zn3 . N5 . C37 . -11.5(4) yes O5 . Zn3 . N5 . C38 . 104.5(4) yes O5 . Zn3 . N5 . C44 . -128.2(4) yes O13 . Zn3 . N5 . C37 . 86.8(4) yes O13 . Zn3 . N5 . C38 . -157.2(4) yes O13 . Zn3 . N5 . C44 . -30.0(5) yes O14 . Zn3 . N5 . C37 . 174.5(4) yes O14 . Zn3 . N5 . C38 . -69.5(5) yes O14 . Zn3 . N5 . C44 . 57.8(6) yes N6 . Zn3 . N5 . C37 . -103.4(4) yes N6 . Zn3 . N5 . C38 . 12.6(4) yes N6 . Zn3 . N5 . C44 . 139.8(5) yes O5 . Zn3 . N6 . C39 . -96.5(4) yes O5 . Zn3 . N6 . C43 . 73.5(5) yes O13 . Zn3 . N6 . C39 . 116.3(2) yes O13 . Zn3 . N6 . C43 . -73.7(2) yes O14 . Zn3 . N6 . C39 . 131.0(4) yes O14 . Zn3 . N6 . C43 . -59.0(5) yes N5 . Zn3 . N6 . C39 . -0.3(5) yes N5 . Zn3 . N6 . C43 . 169.7(5) yes O15 . Zn4 . O1 . Zn1 . 39.4(3) yes O15 . Zn4 . O1 . C5 . -124.7(3) yes O16 . Zn4 . O1 . Zn1 . -41.1(4) yes O16 . Zn4 . O1 . C5 . 154.9(3) yes N7 . Zn4 . O1 . Zn1 . 136.7(3) yes N7 . Zn4 . O1 . C5 . -27.3(4) yes N8 . Zn4 . O1 . Zn1 . -140.1(3) yes N8 . Zn4 . O1 . C5 . 55.8(5) yes O1 . Zn4 . O15 . C65 . -111.0(4) yes O16 . Zn4 . O15 . C65 . -4.9(4) yes N7 . Zn4 . O15 . C65 . 152.4(4) yes N8 . Zn4 . O15 . C65 . 67.9(1) yes O1 . Zn4 . O16 . C66 . 94.4(4) yes O15 . Zn4 . O16 . C66 . 4.2(4) yes N7 . Zn4 . O16 . C66 . -79.9(1) yes N8 . Zn4 . O16 . C66 . -152.3(4) yes O1 . Zn4 . N7 . C51 . -139.1(4) yes O1 . Zn4 . N7 . C52 . 100.6(4) yes O1 . Zn4 . N7 . C58 . -21.3(4) yes O15 . Zn4 . N7 . C51 . -45.3(4) yes O15 . Zn4 . N7 . C52 . -165.6(4) yes O15 . Zn4 . N7 . C58 . 72.5(4) yes O16 . Zn4 . N7 . C51 . 35.4(1) yes O16 . Zn4 . N7 . C52 . -84.9(9) yes O16 . Zn4 . N7 . C58 . 153.2(7) yes N8 . Zn4 . N7 . C51 . 109.9(5) yes N8 . Zn4 . N7 . C52 . -10.4(5) yes N8 . Zn4 . N7 . C58 . -132.3(4) yes O1 . Zn4 . N8 . C53 . -95.9(5) yes O1 . Zn4 . N8 . C57 . 96.8(6) yes O15 . Zn4 . N8 . C53 . 85.2(9) yes O15 . Zn4 . N8 . C57 . -82.0(1) yes O16 . Zn4 . N8 . C53 . 155.6(5) yes O16 . Zn4 . N8 . C57 . -11.7(6) yes N7 . Zn4 . N8 . C53 . -2.7(5) yes N7 . Zn4 . N8 . C57 . -170.0(6) yes Zn1 . O1 . C5 . C4 . -125.8(3) yes Zn1 . O1 . C5 . C6 . 52.5(4) yes Zn4 . O1 . C5 . C4 . 40.4(4) yes Zn4 . O1 . C5 . C6 . -141.4(3) yes C17 . O2 . C16 . C15 . -167.7(6) yes C16 . O2 . C17 . C18 . -65.1(8) yes C19 . O3 . C18 . C17 . 178.1(7) yes C18 . O3 . C19 . C20 . 176.2(7) yes C21 . O4 . C20 . C19 . -82.1(8) yes C20 . O4 . C21 . C22 . -179.9(6) yes Zn2 . O5 . C36 . C30 . 39.2(4) yes Zn2 . O5 . C36 . C35 . -143.7(3) yes Zn3 . O5 . C36 . C30 . -124.8(3) yes Zn3 . O5 . C36 . C35 . 52.3(4) yes C46 . O6 . C45 . C44 . -172.3(5) yes C45 . O6 . C46 . C47 . -75.0(6) yes C48 . O7 . C47 . C46 . -170.7(5) yes C47 . O7 . C48 . C49 . 177.9(5) yes C50 . O8 . C49 . C48 . -79.3(7) yes C49 . O8 . C50 . C51 . -174.0(6) yes Zn1 . O9 . C59 . C60 . -9.1(3) yes Zn1 . O9 . C59 . C64 . 171.1(3) yes Zn1 . O10 . C60 . C59 . 10.2(3) yes Zn1 . O10 . C60 . C61 . -169.6(3) yes Zn2 . O11 . C62 . C61 . 172.3(3) yes Zn2 . O11 . C62 . C63 . -7.3(4) yes Zn2 . O12 . C63 . C62 . 0.9(3) yes Zn2 . O12 . C63 . C64 . 178.9(3) yes Zn3 . O13 . C68 . C67 . -176.9(3) yes Zn3 . O13 . C68 . C69 . 4.8(4) yes Zn3 . O14 . C69 . C68 . -4.7(3) yes Zn3 . O14 . C69 . C70 . 174.1(3) yes Zn4 . O15 . C65 . C66 . 4.8(4) yes Zn4 . O15 . C65 . C70 . -175.7(3) yes Zn4 . O16 . C66 . C65 . -3.1(4) yes Zn4 . O16 . C66 . C67 . 177.1(3) yes Zn1 . N1 . C8 . C6 . 60.3(4) yes C9 . N1 . C8 . C6 . -57.4(6) yes C15 . N1 . C8 . C6 . 179.3(4) yes Zn1 . N1 . C9 . C10 . -18.1(4) yes C8 . N1 . C9 . C10 . 96.2(5) yes C15 . N1 . C9 . C10 . -142.8(5) yes Zn1 . N1 . C15 . C16 . -68.1(4) yes C8 . N1 . C15 . C16 . 177.9(4) yes C9 . N1 . C15 . C16 . 55.4(6) yes Zn1 . N2 . C10 . C9 . -6.6(4) yes Zn1 . N2 . C10 . C11 . 177.9(3) yes C14 . N2 . C10 . C9 . 178.6(4) yes C14 . N2 . C10 . C11 . 3.0(8) yes Zn1 . N2 . C14 . C13 . -174.6(4) yes C10 . N2 . C14 . C13 . -0.2(8) yes Zn2 . N3 . C22 . C21 . -56.7(5) yes C23 . N3 . C22 . C21 . 64.9(7) yes C29 . N3 . C22 . C21 . -171.5(5) yes Zn2 . N3 . C23 . C24 . 17.0(5) yes C22 . N3 . C23 . C24 . -104.7(6) yes C29 . N3 . C23 . C24 . 134.0(5) yes Zn2 . N3 . C29 . C30 . 64.0(4) yes C22 . N3 . C29 . C30 . -178.7(5) yes C23 . N3 . C29 . C30 . -55.2(6) yes Zn2 . N4 . C24 . C23 . 7.8(5) yes Zn2 . N4 . C24 . C25 . -173.9(4) yes C28 . N4 . C24 . C23 . -178.7(5) yes C28 . N4 . C24 . C25 . -0.4(8) yes Zn2 . N4 . C28 . C27 . 172.9(4) yes C24 . N4 . C28 . C27 . 0.2(8) yes Zn3 . N5 . C37 . C35 . 61.1(4) yes C38 . N5 . C37 . C35 . -54.2(6) yes C44 . N5 . C37 . C35 . -176.2(5) yes Zn3 . N5 . C38 . C39 . -22.2(5) yes C37 . N5 . C38 . C39 . 90.5(5) yes C44 . N5 . C38 . C39 . -151.2(5) yes Zn3 . N5 . C44 . C45 . -68.1(5) yes C37 . N5 . C44 . C45 . 176.6(5) yes C38 . N5 . C44 . C45 . 56.8(7) yes Zn3 . N6 . C39 . C38 . -12.9(5) yes Zn3 . N6 . C39 . C40 . 169.9(4) yes C43 . N6 . C39 . C38 . 176.6(4) yes C43 . N6 . C39 . C40 . -0.7(8) yes Zn3 . N6 . C43 . C42 . -169.8(3) yes C39 . N6 . C43 . C42 . -0.3(8) yes Zn4 . N7 . C51 . C50 . -60.0(5) yes C52 . N7 . C51 . C50 . 59.0(6) yes C58 . N7 . C51 . C50 . -175.1(5) yes Zn4 . N7 . C52 . C53 . 20.9(5) yes C51 . N7 . C52 . C53 . -97.7(6) yes C58 . N7 . C52 . C53 . 138.2(5) yes Zn4 . N7 . C58 . C4 . 63.0(4) yes C51 . N7 . C58 . C4 . 179.5(4) yes C52 . N7 . C58 . C4 . -56.0(6) yes Zn4 . N8 . C53 . C52 . 15.7(5) yes Zn4 . N8 . C53 . C54 . -167.7(5) yes C57 . N8 . C53 . C52 . -176.3(6) yes C57 . N8 . C53 . C54 . 0.3(1) yes Zn4 . N8 . C57 . C56 . 168.9(6) yes C53 . N8 . C57 . C56 . 2.2(1) yes C1 . C2 . C3 . C4 . 178.2(4) yes C7 . C2 . C3 . C4 . -2.4(7) yes C1 . C2 . C7 . C6 . -177.7(4) yes C3 . C2 . C7 . C6 . 2.9(7) yes C2 . C3 . C4 . C5 . 0.3(7) yes C2 . C3 . C4 . C58 . 177.2(4) yes C3 . C4 . C5 . O1 . 179.6(4) yes C3 . C4 . C5 . C6 . 1.4(6) yes C58 . C4 . C5 . O1 . 2.8(7) yes C58 . C4 . C5 . C6 . -175.4(4) yes C3 . C4 . C58 . N7 . 118.5(5) yes C5 . C4 . C58 . N7 . -64.7(6) yes O1 . C5 . C6 . C7 . -179.2(3) yes O1 . C5 . C6 . C8 . -1.5(5) yes C4 . C5 . C6 . C7 . -1.0(6) yes C4 . C5 . C6 . C8 . 176.7(4) yes C5 . C6 . C7 . C2 . -1.2(6) yes C8 . C6 . C7 . C2 . -178.9(4) yes C5 . C6 . C8 . N1 . -68.2(5) yes C7 . C6 . C8 . N1 . 109.4(5) yes N1 . C9 . C10 . N2 . 17.0(6) yes N1 . C9 . C10 . C11 . -167.4(4) yes N2 . C10 . C11 . C12 . -3.7(7) yes C9 . C10 . C11 . C12 . -179.1(5) yes C10 . C11 . C12 . C13 . 1.7(8) yes C11 . C12 . C13 . C14 . 0.9(9) yes C12 . C13 . C14 . N2 . -1.7(9) yes N1 . C15 . C16 . O2 . 50.2(5) yes O2 . C17 . C18 . O3 . -64.7(7) yes O3 . C19 . C20 . O4 . -66.1(7) yes O4 . C21 . C22 . N3 . 59.5(5) yes N3 . C23 . C24 . N4 . -17.1(6) yes N3 . C23 . C24 . C25 . 164.6(4) yes N4 . C24 . C25 . C26 . -0.1(8) yes C23 . C24 . C25 . C26 . 178.1(5) yes C24 . C25 . C26 . C27 . 0.8(9) yes C25 . C26 . C27 . C28 . -1.0(1) yes C26 . C27 . C28 . N4 . 0.5(9) yes N3 . C29 . C30 . C31 . 118.6(4) yes N3 . C29 . C30 . C36 . -64.7(5) yes C29 . C30 . C31 . C32 . 175.0(4) yes C36 . C30 . C31 . C32 . -1.8(7) yes C29 . C30 . C36 . O5 . 2.7(6) yes C29 . C30 . C36 . C35 . -174.4(4) yes C31 . C30 . C36 . O5 . 179.4(4) yes C31 . C30 . C36 . C35 . 2.3(6) yes C30 . C31 . C32 . C33 . -179.0(4) yes C30 . C31 . C32 . C34 . 0.1(7) yes C31 . C32 . C34 . C35 . 1.1(7) yes C33 . C32 . C34 . C35 . -180.0(5) yes C32 . C34 . C35 . C36 . -0.4(7) yes C32 . C34 . C35 . C37 . -178.9(4) yes C34 . C35 . C36 . O5 . -178.4(4) yes C34 . C35 . C36 . C30 . -1.3(7) yes C37 . C35 . C36 . O5 . 0.0(7) yes C37 . C35 . C36 . C30 . 177.2(4) yes C34 . C35 . C37 . N5 . 108.7(5) yes C36 . C35 . C37 . N5 . -69.8(6) yes N5 . C38 . C39 . N6 . 24.4(6) yes N5 . C38 . C39 . C40 . -158.3(5) yes N6 . C39 . C40 . C41 . 0.2(8) yes C38 . C39 . C40 . C41 . -177.0(6) yes C39 . C40 . C41 . C42 . 1.3(9) yes C40 . C41 . C42 . C43 . -2.2(9) yes C41 . C42 . C43 . N6 . 1.8(9) yes N5 . C44 . C45 . O6 . 57.3(6) yes O6 . C46 . C47 . O7 . -73.0(5) yes O7 . C48 . C49 . O8 . -66.5(6) yes O8 . C50 . C51 . N7 . 58.5(5) yes N7 . C52 . C53 . N8 . -25.3(7) yes N7 . C52 . C53 . C54 . 158.1(5) yes N8 . C53 . C54 . C55 . -1.6(1) yes C52 . C53 . C54 . C55 . 174.8(7) yes C53 . C54 . C55 . C56 . 0.6(1) yes C54 . C55 . C56 . C57 . 1.6(1) yes C55 . C56 . C57 . N8 . -3.2(2) yes O9 . C59 . C60 . O10 . -0.9(5) yes O9 . C59 . C60 . C61 . 178.9(3) yes C64 . C59 . C60 . O10 . 179.0(4) yes C64 . C59 . C60 . C61 . -1.2(6) yes O9 . C59 . C64 . Cl3 . -2.0(5) yes O9 . C59 . C64 . C63 . 177.9(3) yes C60 . C59 . C64 . Cl3 . 178.2(3) yes C60 . C59 . C64 . C63 . -1.9(6) yes O10 . C60 . C61 . Cl4 . 4.4(5) yes O10 . C60 . C61 . C62 . -172.9(3) yes C59 . C60 . C61 . Cl4 . -175.4(3) yes C59 . C60 . C61 . C62 . 7.3(6) yes Cl4 . C61 . C62 . O11 . -6.7(5) yes Cl4 . C61 . C62 . C63 . 172.8(2) yes C60 . C61 . C62 . O11 . 170.6(4) yes C60 . C61 . C62 . C63 . -9.9(6) yes O11 . C62 . C63 . O12 . 4.4(5) yes O11 . C62 . C63 . C64 . -173.8(4) yes C61 . C62 . C63 . O12 . -175.2(4) yes C61 . C62 . C63 . C64 . 6.6(6) yes O12 . C63 . C64 . Cl3 . 1.2(5) yes O12 . C63 . C64 . C59 . -178.6(3) yes C62 . C63 . C64 . Cl3 . 179.2(3) yes C62 . C63 . C64 . C59 . -0.7(6) yes O15 . C65 . C66 . O16 . -1.2(5) yes O15 . C65 . C66 . C67 . 178.6(3) yes C70 . C65 . C66 . O16 . 179.3(4) yes C70 . C65 . C66 . C67 . -0.9(6) yes O15 . C65 . C70 . Cl1 . 3.2(5) yes O15 . C65 . C70 . C69 . -173.3(3) yes C66 . C65 . C70 . Cl1 . -177.3(3) yes C66 . C65 . C70 . C69 . 6.2(6) yes O16 . C66 . C67 . Cl2 . -0.7(5) yes O16 . C66 . C67 . C68 . 176.4(3) yes C65 . C66 . C67 . Cl2 . 179.5(3) yes C65 . C66 . C67 . C68 . -3.3(6) yes Cl2 . C67 . C68 . O13 . 1.5(5) yes Cl2 . C67 . C68 . C69 . 179.6(2) yes C66 . C67 . C68 . O13 . -175.7(4) yes C66 . C67 . C68 . C69 . 2.5(6) yes O13 . C68 . C69 . O14 . -0.1(5) yes O13 . C68 . C69 . C70 . -179.0(3) yes C67 . C68 . C69 . O14 . -178.5(4) yes C67 . C68 . C69 . C70 . 2.6(6) yes O14 . C69 . C70 . Cl1 . -2.3(5) yes O14 . C69 . C70 . C65 . 174.2(3) yes C68 . C69 . C70 . Cl1 . 176.5(3) yes C68 . C69 . C70 . C65 . -7.0(6) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Zn1 . O1 . 2.032(2) yes Zn1 . O2 . 2.834(2) yes Zn1 . O9 . 2.0380(19) yes Zn1 . O10 . 2.053(2) yes Zn1 . O15 . 3.576(2) yes Zn1 . N1 . 2.122(2) yes Zn1 . N2 . 2.063(3) yes Zn1 . C5 . 2.838(3) yes Zn1 . C6 . 3.178(3) yes Zn1 . C8 . 2.876(3) yes Zn1 . C9 . 2.960(3) yes Zn1 . C10 . 2.890(3) yes Zn1 . C14 . 3.033(3) yes Zn1 . C15 . 3.016(3) yes Zn1 . C16 . 3.502(3) yes Zn1 . C59 . 2.781(3) yes Zn1 . C60 . 2.790(3) yes Zn2 . O4 . 2.539(2) yes Zn2 . O5 . 2.0250(19) yes Zn2 . O11 . 2.037(2) yes Zn2 . O12 . 2.088(2) yes Zn2 . N3 . 2.115(3) yes Zn2 . N4 . 2.085(3) yes Zn2 . C21 . 3.256(4) yes Zn2 . C22 . 2.970(4) yes Zn2 . C23 . 2.961(3) yes Zn2 . C24 . 2.901(3) yes Zn2 . C28 . 3.067(4) yes Zn2 . C29 . 2.898(3) yes Zn2 . C30 . 3.262(3) yes Zn2 . C36 . 2.921(3) yes Zn2 . C62 . 2.794(3) yes Zn2 . C63 . 2.829(3) yes Zn3 . O5 . 2.0415(18) yes Zn3 . O6 . 3.079(2) yes Zn3 . O12 . 3.352(2) yes Zn3 . O13 . 2.040(2) yes Zn3 . O14 . 2.039(2) yes Zn3 . N5 . 2.124(3) yes Zn3 . N6 . 2.073(3) yes Zn3 . C35 . 3.204(3) yes Zn3 . C36 . 2.853(3) yes Zn3 . C37 . 2.883(3) yes Zn3 . C38 . 2.942(3) yes Zn3 . C39 . 2.875(3) yes Zn3 . C43 . 3.049(3) yes Zn3 . C44 . 3.071(4) yes Zn3 . C68 . 2.797(3) yes Zn3 . C69 . 2.798(3) yes Zn4 . O1 . 2.013(2) yes Zn4 . O8 . 2.543(2) yes Zn4 . O15 . 2.056(2) yes Zn4 . O16 . 2.031(2) yes Zn4 . N7 . 2.129(3) yes Zn4 . N8 . 2.084(3) yes Zn4 . C4 . 3.266(3) yes Zn4 . C5 . 2.926(3) yes Zn4 . C49 . 3.579(4) yes Zn4 . C50 . 3.277(3) yes Zn4 . C51 . 2.944(3) yes Zn4 . C52 . 2.949(3) yes Zn4 . C53 . 2.890(3) yes Zn4 . C57 . 3.063(4) yes Zn4 . C58 . 2.910(3) yes Zn4 . C65 . 2.798(3) yes Zn4 . C66 . 2.782(3) yes Cl1 . O7 2_657 3.360(3) yes Cl1 . O14 . 3.008(2) yes Cl1 . O15 . 2.979(2) yes Cl1 . C47 2_657 3.455(4) yes Cl1 . C50 2_657 3.465(4) yes Cl1 . C65 . 2.686(3) yes Cl1 . C69 . 2.698(3) yes Cl1 . C70 . 1.720(3) yes Cl2 . O13 . 2.990(2) yes Cl2 . O16 . 2.970(2) yes Cl2 . N11 2_557 3.537(8) yes Cl2 . C66 . 2.700(3) yes Cl2 . C67 . 1.721(3) yes Cl2 . C68 . 2.690(3) yes Cl3 . O9 . 2.980(2) yes Cl3 . O12 . 2.985(2) yes Cl3 . O14 . 3.529(2) yes Cl3 . C59 . 2.690(3) yes Cl3 . C63 . 2.685(3) yes Cl3 . C64 . 1.717(3) yes Cl4 . O10 . 2.998(2) yes Cl4 . O11 . 2.972(2) yes Cl4 . C60 . 2.698(3) yes Cl4 . C61 . 1.714(3) yes Cl4 . C62 . 2.685(3) yes Cl4 . C75 . 3.579(7) yes Cl5 . O17 . 1.484(7) yes Cl5 . O18 . 1.327(8) yes Cl5 . O19 . 1.380(9) yes Cl5 . O20 . 1.373(5) yes Cl6 . O21 . 1.480(5) yes Cl6 . O22 . 1.388(5) yes Cl6 . O23 . 1.390(5) yes Cl6 . O24 . 1.405(4) yes O1 . O9 . 3.526(3) yes O1 . O10 . 3.128(3) yes O1 . O15 . 2.951(3) yes O1 . O16 . 3.236(3) yes O1 . N1 . 3.121(3) yes O1 . N2 . 3.032(3) yes O1 . N7 . 3.083(3) yes O1 . N8 . 3.389(3) yes O1 . C4 . 2.390(3) yes O1 . C5 . 1.354(3) yes O1 . C6 . 2.370(3) yes O1 . C8 . 2.829(3) yes O1 . C58 . 2.877(3) yes O2 . O3 . 2.957(4) yes O2 . O9 . 3.074(3) yes O2 . O10 . 2.901(3) yes O2 . N1 . 2.832(3) yes O2 . C9 . 3.302(4) yes O2 . C15 . 2.375(4) yes O2 . C16 . 1.417(4) yes O2 . C17 . 1.416(5) yes O2 . C18 . 2.459(5) yes O2 . C59 . 3.062(3) yes O2 . C60 . 2.953(4) yes O3 . O4 . 2.913(4) yes O3 . C17 . 2.388(6) yes O3 . C18 . 1.419(6) yes O3 . C19 . 1.418(6) yes O3 . C20 . 2.372(6) yes O3 . C61 . 3.482(4) yes O3 . C62 . 3.478(4) yes O3 . C63 . 3.569(3) yes O4 . O11 . 2.912(3) yes O4 . O12 . 2.985(3) yes O4 . N3 . 2.852(3) yes O4 . N4 . 3.144(4) yes O4 . C19 . 2.420(5) yes O4 . C20 . 1.412(5) yes O4 . C21 . 1.440(5) yes O4 . C22 . 2.367(4) yes O4 . C23 . 3.558(4) yes O4 . C24 . 3.514(4) yes O4 . C62 . 3.193(3) yes O4 . C63 . 3.279(3) yes O5 . O11 . 3.343(3) yes O5 . O12 . 2.845(3) yes O5 . O13 . 3.045(3) yes O5 . N3 . 3.096(3) yes O5 . N4 . 3.343(3) yes O5 . N5 . 3.110(3) yes O5 . N6 . 2.981(3) yes O5 . C29 . 2.898(4) yes O5 . C30 . 2.402(3) yes O5 . C35 . 2.379(4) yes O5 . C36 . 1.346(3) yes O5 . C37 . 2.806(4) yes O5 . C43 . 3.574(4) yes O6 . O7 . 3.007(3) yes O6 . O13 . 3.114(3) yes O6 . O14 . 3.003(3) yes O6 . N5 . 2.950(3) yes O6 . C38 . 3.502(4) yes O6 . C44 . 2.394(4) yes O6 . C45 . 1.403(4) yes O6 . C46 . 1.420(4) yes O6 . C47 . 2.469(4) yes O6 . C68 . 3.083(3) yes O6 . C69 . 3.021(3) yes O7 . O8 . 2.897(3) yes O7 . C46 . 2.372(4) yes O7 . C47 . 1.404(4) yes O7 . C48 . 1.423(4) yes O7 . C49 . 2.376(5) yes O7 . C65 . 3.583(3) yes O7 . C73 2_557 3.496(9) yes O8 . O15 . 2.878(3) yes O8 . O16 . 3.070(3) yes O8 . N7 . 2.834(4) yes O8 . N8 . 2.975(3) yes O8 . C48 . 2.439(4) yes O8 . C49 . 1.417(5) yes O8 . C50 . 1.435(5) yes O8 . C51 . 2.345(5) yes O8 . C52 . 3.426(4) yes O8 . C53 . 3.249(4) yes O8 . C65 . 3.222(3) yes O8 . C66 . 3.329(4) yes O9 . O10 . 2.614(3) yes O9 . O15 . 3.269(3) yes O9 . N2 . 2.912(3) yes O9 . C14 . 3.203(4) yes O9 . C17 . 3.556(5) yes O9 . C59 . 1.238(3) yes O9 . C60 . 2.351(3) yes O9 . C63 . 3.578(3) yes O9 . C64 . 2.341(3) yes O9 . C65 . 3.237(3) yes O9 . C70 . 3.480(3) yes O10 . O16 . 3.269(3) yes O10 . N1 . 3.178(3) yes O10 . C15 . 3.171(4) yes O10 . C16 . 3.553(4) yes O10 . C59 . 2.357(3) yes O10 . C60 . 1.249(3) yes O10 . C61 . 2.344(3) yes O10 . C62 . 3.588(3) yes O10 . C66 . 3.383(3) yes O10 . C75 . 3.347(7) yes O11 . O12 . 2.634(3) yes O11 . O13 . 3.290(3) yes O11 . N4 . 2.916(3) yes O11 . C20 . 3.257(6) yes O11 . C28 . 3.061(4) yes O11 . C60 . 3.581(3) yes O11 . C61 . 2.333(3) yes O11 . C62 . 1.245(4) yes O11 . C63 . 2.374(3) yes O12 . O14 . 3.442(3) yes O12 . N3 . 3.255(3) yes O12 . C22 . 3.417(4) yes O12 . C29 . 3.530(3) yes O12 . C59 . 3.590(3) yes O12 . C62 . 2.359(3) yes O12 . C63 . 1.247(3) yes O12 . C64 . 2.331(3) yes O13 . O14 . 2.623(3) yes O13 . N5 . 3.253(3) yes O13 . C44 . 3.387(5) yes O13 . C62 . 3.324(3) yes O13 . C63 . 3.516(3) yes O13 . C66 . 3.599(3) yes O13 . C67 . 2.346(3) yes O13 . C68 . 1.261(3) yes O13 . C69 . 2.373(3) yes O14 . N6 . 2.887(3) yes O14 . C43 . 3.315(4) yes O14 . C46 . 3.525(4) yes O14 . C63 . 3.450(3) yes O14 . C64 . 3.450(3) yes O14 . C65 . 3.594(3) yes O14 . C68 . 2.361(3) yes O14 . C69 . 1.252(3) yes O14 . C70 . 2.344(3) yes O15 . O16 . 2.627(3) yes O15 . N7 . 3.134(3) yes O15 . C51 . 3.188(4) yes O15 . C58 . 3.494(4) yes O15 . C65 . 1.251(3) yes O15 . C66 . 2.350(3) yes O15 . C69 . 3.590(3) yes O15 . C70 . 2.348(3) yes O16 . N8 . 2.963(3) yes O16 . C49 . 3.419(4) yes O16 . C57 . 3.086(5) yes O16 . C65 . 2.361(3) yes O16 . C66 . 1.253(3) yes O16 . C67 . 2.335(3) yes O16 . C68 . 3.581(3) yes O16 . C75 . 3.592(7) yes O17 . O18 . 2.398(12) yes O17 . O19 . 2.213(14) yes O17 . O20 . 2.237(8) yes O17 . C27 2_546 3.505(11) yes O17 . C34 . 3.524(8) yes O17 . C38 . 3.550(8) yes O17 . C54 1_544 3.220(9) yes O18 . O19 . 2.34(2) yes O18 . O20 . 2.19(1) yes O19 . O20 . 2.210(11) yes O19 . C9 1_545 3.293(9) yes O19 . C26 2_546 3.45(1) yes O19 . C27 2_546 3.560(13) yes O20 . C3 2_657 3.400(6) yes O20 . C38 . 3.530(7) yes O20 . C40 . 3.313(8) yes O20 . C41 2_646 3.425(8) yes O21 . O22 . 2.243(8) yes O21 . O23 . 2.304(9) yes O21 . O24 . 2.293(7) yes O21 . C45 . 3.538(7) yes O21 . C73 2_557 3.595(9) yes O22 . O23 . 2.272(8) yes O22 . O24 . 2.398(8) yes O22 . C25 2_546 3.507(8) yes O22 . C71 2_557 3.438(11) yes O23 . O24 . 2.328(7) yes O24 . C7 1_545 3.500(6) yes O24 . C23 1_556 3.567(6) yes O24 . C29 1_556 3.561(6) yes O24 . C71 1_545 3.323(11) yes N1 . N2 . 2.730(4) yes N1 . C5 . 3.159(4) yes N1 . C6 . 2.497(4) yes N1 . C7 . 3.491(4) yes N1 . C8 . 1.493(4) yes N1 . C9 . 1.473(4) yes N1 . C10 . 2.493(4) yes N1 . C15 . 1.496(4) yes N1 . C16 . 2.533(4) yes N2 . C5 . 3.073(4) yes N2 . C6 . 3.330(4) yes N2 . C8 . 3.565(4) yes N2 . C9 . 2.422(4) yes N2 . C10 . 1.317(4) yes N2 . C11 . 2.359(4) yes N2 . C12 . 2.724(5) yes N2 . C13 . 2.381(5) yes N2 . C14 . 1.347(4) yes N3 . N4 . 2.748(4) yes N3 . C21 . 2.492(4) yes N3 . C22 . 1.493(5) yes N3 . C23 . 1.483(4) yes N3 . C24 . 2.489(4) yes N3 . C29 . 1.489(4) yes N3 . C30 . 2.497(4) yes N3 . C31 . 3.544(4) yes N3 . C36 . 3.141(4) yes N4 . C21 . 3.580(6) yes N4 . C23 . 2.425(5) yes N4 . C24 . 1.335(5) yes N4 . C25 . 2.374(4) yes N4 . C26 . 2.750(4) yes N4 . C27 . 2.365(5) yes N4 . C28 . 1.336(5) yes N5 . N6 . 2.757(4) yes N5 . C34 . 3.504(4) yes N5 . C35 . 2.506(4) yes N5 . C36 . 3.166(4) yes N5 . C37 . 1.497(4) yes N5 . C38 . 1.479(4) yes N5 . C39 . 2.486(4) yes N5 . C44 . 1.482(4) yes N5 . C45 . 2.551(4) yes N6 . C35 . 3.281(4) yes N6 . C36 . 3.009(4) yes N6 . C37 . 3.547(4) yes N6 . C38 . 2.417(5) yes N6 . C39 . 1.321(4) yes N6 . C40 . 2.374(4) yes N6 . C41 . 2.737(5) yes N6 . C42 . 2.371(4) yes N6 . C43 . 1.340(5) yes N7 . N8 . 2.747(4) yes N7 . C3 . 3.561(4) yes N7 . C4 . 2.500(4) yes N7 . C5 . 3.143(4) yes N7 . C50 . 2.488(4) yes N7 . C51 . 1.477(4) yes N7 . C52 . 1.467(4) yes N7 . C53 . 2.485(5) yes N7 . C58 . 1.487(5) yes N8 . C49 . 3.466(5) yes N8 . C50 . 3.501(4) yes N8 . C52 . 2.404(5) yes N8 . C53 . 1.315(5) yes N8 . C54 . 2.376(5) yes N8 . C55 . 2.726(6) yes N8 . C56 . 2.385(6) yes N8 . C57 . 1.353(6) yes N9 . C21 2_556 3.457(7) yes N9 . C25 2_556 3.463(7) yes N9 . C71 . 2.538(9) yes N9 . C72 . 1.099(7) yes N10 . C21 2_556 3.476(9) yes N10 . C49 2_557 3.277(11) yes N10 . C73 . 2.58(2) yes N10 . C74 . 1.198(18) yes N10 . C75 . 3.291(15) yes N10 . C76 . 3.491(11) yes N11 . C57 . 3.50(1) yes N11 . C74 . 3.59(1) yes N11 . C75 . 2.55(1) yes N11 . C76 . 1.141(9) yes N12 . C24 1_566 3.486(11) yes N12 . C25 1_566 3.427(11) yes N12 . C71 . 3.341(14) yes N12 . C77 . 2.533(15) yes N12 . C78 . 1.14(1) yes C1 . C2 . 1.503(4) yes C1 . C3 . 2.510(4) yes C1 . C7 . 2.518(4) yes C1 . C12 2_667 3.493(6) yes C2 . C3 . 1.378(5) yes C2 . C4 . 2.431(4) yes C2 . C5 . 2.814(4) yes C2 . C6 . 2.440(4) yes C2 . C7 . 1.390(5) yes C3 . C4 . 1.409(4) yes C3 . C5 . 2.420(4) yes C3 . C6 . 2.780(4) yes C3 . C7 . 2.371(4) yes C3 . C58 . 2.500(4) yes C4 . C5 . 1.392(4) yes C4 . C6 . 2.411(4) yes C4 . C7 . 2.764(4) yes C4 . C52 . 2.959(5) yes C4 . C58 . 1.497(4) yes C5 . C6 . 1.394(4) yes C5 . C7 . 2.405(4) yes C5 . C8 . 2.516(4) yes C5 . C10 . 3.447(4) yes C5 . C58 . 2.523(4) yes C6 . C7 . 1.397(4) yes C6 . C8 . 1.494(4) yes C6 . C9 . 2.927(4) yes C6 . C10 . 3.186(4) yes C7 . C8 . 2.501(4) yes C7 . C9 . 3.441(4) yes C8 . C9 . 2.443(5) yes C8 . C10 . 3.326(5) yes C8 . C15 . 2.421(4) yes C9 . C10 . 1.515(5) yes C9 . C11 . 2.524(5) yes C9 . C15 . 2.463(5) yes C9 . C16 . 2.971(5) yes C10 . C11 . 1.385(5) yes C10 . C12 . 2.375(5) yes C10 . C13 . 2.738(5) yes C10 . C14 . 2.305(5) yes C11 . C12 . 1.389(6) yes C11 . C12 2_667 3.522(6) yes C11 . C13 . 2.400(6) yes C11 . C14 . 2.712(5) yes C12 . C13 . 1.369(7) yes C12 . C14 . 2.339(6) yes C13 . C14 . 1.368(5) yes C15 . C16 . 1.507(5) yes C16 . C17 . 2.365(5) yes C16 . C18 . 2.984(5) yes C17 . C18 . 1.481(8) yes C17 . C59 . 3.449(5) yes C18 . C19 . 2.365(9) yes C19 . C20 . 1.473(9) yes C19 . C21 . 3.108(6) yes C20 . C21 . 2.373(6) yes C20 . C62 . 3.456(5) yes C21 . C22 . 1.500(6) yes C21 . C23 . 3.014(6) yes C21 . C24 . 3.395(6) yes C22 . C23 . 2.465(6) yes C22 . C24 . 3.420(6) yes C22 . C29 . 2.412(5) yes C23 . C24 . 1.490(6) yes C23 . C25 . 2.506(6) yes C23 . C29 . 2.463(5) yes C23 . C30 . 2.929(4) yes C23 . C31 . 3.575(5) yes C24 . C25 . 1.392(5) yes C24 . C26 . 2.380(5) yes C24 . C27 . 2.712(6) yes C24 . C28 . 2.306(6) yes C25 . C26 . 1.366(7) yes C25 . C27 . 2.357(7) yes C25 . C28 . 2.708(6) yes C26 . C27 . 1.369(8) yes C26 . C28 . 2.369(6) yes C27 . C28 . 1.372(6) yes C29 . C30 . 1.501(5) yes C29 . C31 . 2.489(4) yes C29 . C36 . 2.535(4) yes C30 . C31 . 1.388(4) yes C30 . C32 . 2.426(4) yes C30 . C34 . 2.776(5) yes C30 . C35 . 2.426(4) yes C30 . C36 . 1.405(4) yes C31 . C32 . 1.392(5) yes C31 . C33 . 2.506(5) yes C31 . C34 . 2.377(5) yes C31 . C35 . 2.774(4) yes C31 . C36 . 2.413(4) yes C32 . C33 . 1.511(4) yes C32 . C34 . 1.374(5) yes C32 . C35 . 2.418(4) yes C32 . C36 . 2.811(4) yes C32 . C78 1_544 3.527(7) yes C33 . C34 . 2.525(5) yes C33 . C53 1_544 3.549(5) yes C34 . C35 . 1.392(4) yes C34 . C36 . 2.420(4) yes C34 . C37 . 2.510(5) yes C34 . C38 . 3.394(5) yes C34 . C39 . 3.475(4) yes C34 . C78 1_544 3.537(7) yes C35 . C36 . 1.411(5) yes C35 . C37 . 1.491(5) yes C35 . C38 . 2.878(4) yes C35 . C39 . 3.034(4) yes C36 . C37 . 2.507(5) yes C36 . C39 . 3.309(4) yes C36 . C43 . 3.584(4) yes C37 . C38 . 2.426(5) yes C37 . C39 . 3.238(5) yes C37 . C44 . 2.391(5) yes C38 . C39 . 1.499(5) yes C38 . C40 . 2.535(6) yes C38 . C44 . 2.464(5) yes C38 . C45 . 3.023(5) yes C39 . C40 . 1.409(5) yes C39 . C41 . 2.386(5) yes C39 . C42 . 2.731(5) yes C39 . C43 . 2.305(5) yes C40 . C41 . 1.368(7) yes C40 . C42 . 2.377(7) yes C40 . C43 . 2.713(6) yes C41 . C42 . 1.375(7) yes C41 . C43 . 2.357(6) yes C42 . C43 . 1.369(5) yes C44 . C45 . 1.514(5) yes C45 . C46 . 2.351(5) yes C45 . C47 . 3.065(5) yes C46 . C47 . 1.500(5) yes C46 . C69 . 3.422(4) yes C47 . C48 . 2.328(5) yes C48 . C49 . 1.510(5) yes C48 . C50 . 3.119(6) yes C48 . C74 2_557 3.490(9) yes C49 . C50 . 2.399(7) yes C49 . C74 2_557 3.507(11) yes C50 . C51 . 1.488(6) yes C50 . C52 . 2.931(5) yes C50 . C53 . 3.216(5) yes C51 . C52 . 2.422(5) yes C51 . C53 . 3.321(5) yes C51 . C58 . 2.428(5) yes C52 . C53 . 1.503(6) yes C52 . C54 . 2.518(7) yes C52 . C58 . 2.466(5) yes C53 . C54 . 1.396(6) yes C53 . C55 . 2.376(7) yes C53 . C56 . 2.730(8) yes C53 . C57 . 2.304(7) yes C54 . C55 . 1.400(11) yes C54 . C56 . 2.40(1) yes C54 . C57 . 2.728(8) yes C55 . C56 . 1.353(11) yes C55 . C57 . 2.334(9) yes C56 . C57 . 1.371(7) yes C57 . C76 . 3.383(8) yes C59 . C60 . 1.528(4) yes C59 . C61 . 2.529(4) yes C59 . C62 . 2.872(4) yes C59 . C63 . 2.424(4) yes C59 . C64 . 1.400(4) yes C59 . C65 . 3.340(3) yes C59 . C69 . 3.584(4) yes C59 . C70 . 3.405(4) yes C60 . C61 . 1.397(4) yes C60 . C62 . 2.425(4) yes C60 . C63 . 2.864(4) yes C60 . C64 . 2.525(4) yes C60 . C66 . 3.341(3) yes C60 . C67 . 3.480(4) yes C61 . C62 . 1.392(4) yes C61 . C63 . 2.526(4) yes C61 . C64 . 2.899(4) yes C61 . C67 . 3.471(4) yes C62 . C63 . 1.538(4) yes C62 . C64 . 2.524(4) yes C62 . C68 . 3.379(3) yes C63 . C64 . 1.381(4) yes C63 . C68 . 3.455(4) yes C63 . C69 . 3.418(3) yes C64 . C69 . 3.235(4) yes C64 . C70 . 3.463(4) yes C65 . C66 . 1.515(4) yes C65 . C67 . 2.523(4) yes C65 . C68 . 2.868(4) yes C65 . C69 . 2.424(4) yes C65 . C70 . 1.396(4) yes C66 . C67 . 1.398(4) yes C66 . C68 . 2.421(4) yes C66 . C69 . 2.857(4) yes C66 . C70 . 2.511(4) yes C67 . C68 . 1.386(4) yes C67 . C69 . 2.521(4) yes C67 . C70 . 2.893(4) yes C68 . C69 . 1.534(4) yes C68 . C70 . 2.523(4) yes C69 . C70 . 1.388(4) yes C71 . C72 . 1.441(9) yes C73 . C74 . 1.382(17) yes C74 . C76 . 3.420(9) yes C75 . C76 . 1.407(11) yes C77 . C78 . 1.398(12) yes #========================================================================== #=== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #========================================================================== #=== # End of CIF #========================================================================== #===