# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Xiangming Meng' 'Shuxing Wang' 'Yiming Li' 'Manzhou Zhu' ; Qingxiang Guo ; _publ_contact_author_name 'Dr Xiangming Meng' _publ_contact_author_email mengxm@ahu.edu.cn # Attachment '- 6-MPQ.cif' data_pt100621-100k _database_code_depnum_ccdc_archive 'CCDC 800929' #TrackingRef '- 6-MPQ.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H34 Cl2 N4 O12 Zn' _chemical_formula_weight 790.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.391(5) _cell_length_b 14.404(5) _cell_length_c 22.720(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 110.108(5) _cell_angle_gamma 90.000(5) _cell_volume 6881(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 17938 _cell_measurement_theta_min 2.0690 _cell_measurement_theta_max 62.6113 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3264 _exptl_absorpt_coefficient_mu 3.013 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4101 _exptl_absorpt_correction_T_max 0.4651 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Gemini S Ultra, Oxford Diffraction' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.9149 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27891 _diffrn_reflns_av_R_equivalents 0.0228 _diffrn_reflns_av_sigmaI/netI 0.0252 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 62.71 _reflns_number_total 10849 _reflns_number_gt 9384 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_data_reduction 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (L. J. Farrugia, 2001)' _computing_publication_material SHELXL-97 _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^)+(0.0946P)^2^+6.9548P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10849 _refine_ls_number_parameters 951 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0528 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.1456 _refine_ls_wR_factor_gt 0.1409 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _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 0.655238(18) 0.19404(3) 0.548818(18) 0.01831(13) Uani 1 1 d . . . Zn2 Zn 0.951561(19) 0.19071(3) 0.352086(18) 0.01926(13) Uani 1 1 d . . . Cl3 Cl 0.24119(5) 0.01824(7) 0.51123(4) 0.0431(2) Uani 1 1 d . . . Cl2 Cl 0.22216(4) 0.43158(6) 0.47087(4) 0.0324(2) Uani 1 1 d . . . Cl1 Cl 0.52852(4) 0.46278(7) 0.26900(4) 0.0345(2) Uani 1 1 d . . . Cl4 Cl 0.48099(6) -0.02142(7) 0.24067(5) 0.0470(3) Uani 1 1 d . . . O2 O 0.17475(11) 0.69317(16) 0.16847(11) 0.0301(5) Uani 1 1 d . . . O3 O 1.03099(11) 0.24672(18) 0.34274(12) 0.0283(5) Uani 1 1 d D . . O1 O 0.66759(12) 0.24616(19) 0.47207(11) 0.0288(5) Uani 1 1 d D . . N3 N 0.58591(12) 0.26858(17) 0.57150(11) 0.0174(5) Uani 1 1 d . . . N8 N 0.98287(13) 0.06326(18) 0.39228(12) 0.0234(6) Uani 1 1 d . . . N4 N 0.60750(12) 0.07165(18) 0.51312(12) 0.0208(6) Uani 1 1 d . . . O6 O 0.58025(13) 0.49992(19) 0.32043(13) 0.0443(7) Uani 1 1 d . . . N7 N 0.92692(12) 0.27155(17) 0.41824(12) 0.0196(5) Uani 1 1 d . . . O16 O 0.28235(14) 0.0250(2) 0.57489(14) 0.0500(7) Uani 1 1 d . . . O15 O 0.18265(13) 0.0664(2) 0.50306(14) 0.0468(7) Uani 1 1 d . . . O5 O 0.55155(13) 0.4331(2) 0.22113(12) 0.0446(7) Uani 1 1 d . . . O10 O 0.23547(15) 0.4493(2) 0.53629(13) 0.0551(8) Uani 1 1 d . . . O9 O 0.24220(19) 0.5100(2) 0.44590(17) 0.0665(10) Uani 1 1 d . . . N2 N 0.65989(12) 0.12436(17) 0.63615(12) 0.0192(5) Uani 1 1 d . . . O7 O 0.5020(2) 0.3863(3) 0.29009(17) 0.0852(14) Uani 1 1 d . . . N6 N 0.86140(12) 0.12786(18) 0.34636(12) 0.0216(6) Uani 1 1 d . . . N5 N 0.89897(12) 0.20574(17) 0.25686(12) 0.0207(6) Uani 1 1 d . . . C24 C 0.33131(15) 0.5862(2) 0.24671(15) 0.0219(7) Uani 1 1 d . . . H24 H 0.3708 0.5771 0.2407 0.026 Uiso 1 1 calc R . . C35 C 0.80591(16) 0.1580(2) 0.17353(15) 0.0263(7) Uani 1 1 d . . . H35 H 0.7683 0.1216 0.1597 0.032 Uiso 1 1 calc R . . O4 O 1.32565(13) 0.69908(18) 0.82979(12) 0.0437(7) Uani 1 1 d . . . O11 O 0.2548(3) 0.3516(3) 0.4625(2) 0.0954(15) Uani 1 1 d . . . O20 O 0.54734(16) -0.0027(3) 0.27890(17) 0.0663(9) Uani 1 1 d . . . C20 C 0.26334(15) 0.5620(2) 0.30722(15) 0.0235(7) Uani 1 1 d . . . H20 H 0.2561 0.5377 0.3430 0.028 Uiso 1 1 calc R . . O18 O 0.45898(19) -0.0836(3) 0.27603(16) 0.0689(10) Uani 1 1 d . . . O12 O 0.15480(17) 0.4210(3) 0.44036(18) 0.0842(13) Uani 1 1 d . . . C23 C 0.28402(15) 0.6356(2) 0.20204(14) 0.0226(7) Uani 1 1 d . . . H23 H 0.2914 0.6608 0.1665 0.027 Uiso 1 1 calc R . . O19 O 0.47972(14) -0.06483(19) 0.18325(12) 0.0432(7) Uani 1 1 d . . . C26 C 0.61246(15) 0.0487(2) 0.62122(15) 0.0218(7) Uani 1 1 d . . . H26A H 0.5727 0.0718 0.6259 0.026 Uiso 1 1 calc R . . H26B H 0.6287 -0.0028 0.6513 0.026 Uiso 1 1 calc R . . C11 C 0.48988(14) 0.3613(2) 0.55254(14) 0.0191(6) Uani 1 1 d . . . C42 C 0.94160(15) 0.3722(2) 0.50866(14) 0.0203(6) Uani 1 1 d . . . C3 C 0.87660(16) 0.2224(3) 0.68309(17) 0.0321(8) Uani 1 1 d . . . H3 H 0.9200 0.2249 0.7094 0.039 Uiso 1 1 calc R . . C32 C 0.91388(16) 0.2609(2) 0.21590(15) 0.0252(7) Uani 1 1 d . . . H32 H 0.9515 0.2973 0.2306 0.030 Uiso 1 1 calc R . . C2 C 0.83499(16) 0.1600(2) 0.69513(16) 0.0278(7) Uani 1 1 d . . . H2 H 0.8493 0.1192 0.7301 0.033 Uiso 1 1 calc R . . C52 C 1.23214(17) 0.6122(2) 0.78979(16) 0.0316(8) Uani 1 1 d . . . H52 H 1.2260 0.6205 0.8288 0.038 Uiso 1 1 calc R . . C14 C 0.47955(15) 0.3763(2) 0.42721(14) 0.0231(7) Uani 1 1 d . . . H14 H 0.4758 0.3807 0.3844 0.028 Uiso 1 1 calc R . . C54 C 1.29556(16) 0.6351(2) 0.72407(16) 0.0261(7) Uani 1 1 d . . . H54 H 1.3318 0.6605 0.7172 0.031 Uiso 1 1 calc R . . C47 C 0.98349(15) 0.4232(2) 0.55929(14) 0.0215(7) Uani 1 1 d . . . H47 H 0.9668 0.4558 0.5865 0.026 Uiso 1 1 calc R . . C62 C 1.04093(16) 0.0266(2) 0.40225(15) 0.0278(7) Uani 1 1 d . . . H62 H 1.0720 0.0633 0.3933 0.033 Uiso 1 1 calc R . . C48 C 1.09047(15) 0.4782(2) 0.62347(14) 0.0224(7) Uani 1 1 d . . . H48 H 1.0738 0.4997 0.6542 0.027 Uiso 1 1 calc R . . C40 C 0.83870(16) 0.3093(2) 0.45133(15) 0.0234(7) Uani 1 1 d . . . H40 H 0.7949 0.3015 0.4454 0.028 Uiso 1 1 calc R . . C33 C 0.87641(17) 0.2663(2) 0.15359(16) 0.0291(8) Uani 1 1 d . . . H33 H 0.8883 0.3056 0.1259 0.035 Uiso 1 1 calc R . . C13 C 0.52853(15) 0.3268(2) 0.46716(15) 0.0216(7) Uani 1 1 d . . . H13 H 0.5580 0.2970 0.4517 0.026 Uiso 1 1 calc R . . C37 C 0.83270(16) 0.0907(2) 0.28223(14) 0.0245(7) Uani 1 1 d . . . H37A H 0.7862 0.0836 0.2720 0.029 Uiso 1 1 calc R . . H37B H 0.8508 0.0287 0.2797 0.029 Uiso 1 1 calc R . . C46 C 1.04750(16) 0.4269(2) 0.57005(14) 0.0215(7) Uani 1 1 d . . . C12 C 0.53629(15) 0.3189(2) 0.53155(14) 0.0190(6) Uani 1 1 d . . . C55 C 1.25179(15) 0.5831(2) 0.67814(15) 0.0238(7) Uani 1 1 d . . . H55 H 1.2596 0.5707 0.6404 0.029 Uiso 1 1 calc R . . C6 C 0.72529(15) 0.0899(2) 0.66452(15) 0.0230(7) Uani 1 1 d . . . H6A H 0.7294 0.0297 0.6452 0.028 Uiso 1 1 calc R . . H6B H 0.7348 0.0795 0.7099 0.028 Uiso 1 1 calc R . . C9 C 0.54449(15) 0.2955(2) 0.65437(15) 0.0212(7) Uani 1 1 d . . . H9 H 0.5481 0.2851 0.6967 0.025 Uiso 1 1 calc R . . C19 C 0.32310(15) 0.5492(2) 0.30033(15) 0.0207(7) Uani 1 1 d . . . C45 C 1.07104(16) 0.3770(2) 0.52831(15) 0.0248(7) Uani 1 1 d . . . H45 H 1.1154 0.3781 0.5353 0.030 Uiso 1 1 calc R . . O17 O 0.44932(19) 0.0642(2) 0.22857(19) 0.0759(11) Uani 1 1 d . . . N1 N 0.75031(12) 0.21406(18) 0.60519(12) 0.0211(6) Uani 1 1 d . . . C29 C 0.55511(16) -0.1017(2) 0.47627(17) 0.0311(8) Uani 1 1 d . . . H29 H 0.5381 -0.1619 0.4638 0.037 Uiso 1 1 calc R . . O8 O 0.48225(16) 0.5345(3) 0.24605(15) 0.0791(13) Uani 1 1 d . . . C22 C 0.22543(16) 0.6478(2) 0.20980(15) 0.0239(7) Uani 1 1 d . . . C17 C 0.38062(15) 0.4741(2) 0.40437(15) 0.0229(7) Uani 1 1 d . . . H17 H 0.3471 0.4920 0.4187 0.027 Uiso 1 1 calc R . . C30 C 0.56242(15) -0.0407(2) 0.43260(17) 0.0287(8) Uani 1 1 d . . . H30 H 0.5494 -0.0573 0.3895 0.034 Uiso 1 1 calc R . . C43 C 0.96628(15) 0.3236(2) 0.46720(14) 0.0199(6) Uani 1 1 d . . . C8 C 0.58919(14) 0.2568(2) 0.63043(14) 0.0193(6) Uani 1 1 d . . . C58 C 0.93905(16) 0.0110(2) 0.40498(14) 0.0248(7) Uani 1 1 d . . . C10 C 0.49609(15) 0.3479(2) 0.61611(15) 0.0220(7) Uani 1 1 d . . . H10 H 0.4663 0.3756 0.6321 0.026 Uiso 1 1 calc R . . C25 C 0.18659(18) 0.7414(3) 0.11827(17) 0.0365(9) Uani 1 1 d . . . H25A H 0.2193 0.7888 0.1357 0.055 Uiso 1 1 calc R . . H25B H 0.1473 0.7712 0.0915 0.055 Uiso 1 1 calc R . . H25C H 0.2013 0.6972 0.0934 0.055 Uiso 1 1 calc R . . C34 C 0.82165(17) 0.2143(2) 0.13180(16) 0.0291(8) Uani 1 1 d . . . H34 H 0.7952 0.2171 0.0890 0.035 Uiso 1 1 calc R . . C4 C 0.85374(17) 0.2807(3) 0.63234(16) 0.0314(8) Uani 1 1 d . . . H4 H 0.8811 0.3247 0.6235 0.038 Uiso 1 1 calc R . . C53 C 1.28573(17) 0.6499(2) 0.78072(16) 0.0311(8) Uani 1 1 d . . . C18 C 0.37563(15) 0.4988(2) 0.34571(14) 0.0210(7) Uani 1 1 d . . . H18 H 0.4099 0.4817 0.3324 0.025 Uiso 1 1 calc R . . C49 C 1.15122(16) 0.4972(2) 0.63234(15) 0.0232(7) Uani 1 1 d . . . H49 H 1.1671 0.4753 0.6011 0.028 Uiso 1 1 calc R . . C44 C 1.03201(16) 0.3280(2) 0.47876(15) 0.0240(7) Uani 1 1 d . . . H44 H 1.0494 0.2965 0.4517 0.029 Uiso 1 1 calc R . . C27 C 0.59833(14) 0.0129(2) 0.55531(15) 0.0210(7) Uani 1 1 d . . . C50 C 1.19650(15) 0.5482(2) 0.68508(15) 0.0231(7) Uani 1 1 d . . . C38 C 0.82421(15) 0.2055(2) 0.35828(15) 0.0239(7) Uani 1 1 d . . . H38A H 0.7879 0.1809 0.3689 0.029 Uiso 1 1 calc R . . H38B H 0.8071 0.2440 0.3201 0.029 Uiso 1 1 calc R . . C16 C 0.43941(15) 0.4123(2) 0.50985(15) 0.0214(7) Uani 1 1 d . . . H16 H 0.4087 0.4407 0.5243 0.026 Uiso 1 1 calc R . . C51 C 1.18801(16) 0.5629(2) 0.74242(16) 0.0274(7) Uani 1 1 d . . . H51 H 1.1513 0.5387 0.7490 0.033 Uiso 1 1 calc R . . C56 C 1.3759(2) 0.7493(3) 0.8182(2) 0.0522(12) Uani 1 1 d . . . H56A H 1.4041 0.7056 0.8075 0.078 Uiso 1 1 calc R . . H56B H 1.4003 0.7841 0.8559 0.078 Uiso 1 1 calc R . . H56C H 1.3577 0.7926 0.7833 0.078 Uiso 1 1 calc R . . C21 C 0.21517(15) 0.6096(2) 0.26240(15) 0.0244(7) Uani 1 1 d . . . H21 H 0.1749 0.6166 0.2673 0.029 Uiso 1 1 calc R . . C28 C 0.57270(15) -0.0748(2) 0.53838(16) 0.0254(7) Uani 1 1 d . . . H28 H 0.5673 -0.1158 0.5689 0.030 Uiso 1 1 calc R . . C41 C 0.87593(16) 0.3646(2) 0.49823(14) 0.0237(7) Uani 1 1 d . . . H41 H 0.8577 0.3980 0.5239 0.028 Uiso 1 1 calc R . . C15 C 0.43373(14) 0.4218(2) 0.44790(14) 0.0202(6) Uani 1 1 d . . . C5 C 0.79093(16) 0.2747(2) 0.59449(15) 0.0258(7) Uani 1 1 d . . . H5 H 0.7757 0.3150 0.5594 0.031 Uiso 1 1 calc R . . C59 C 0.95224(18) -0.0785(2) 0.42788(16) 0.0317(8) Uani 1 1 d . . . H59 H 0.9207 -0.1143 0.4366 0.038 Uiso 1 1 calc R . . C31 C 0.58915(15) 0.0452(2) 0.45280(15) 0.0239(7) Uani 1 1 d . . . H31 H 0.5947 0.0872 0.4229 0.029 Uiso 1 1 calc R . . C7 C 0.64446(15) 0.1999(2) 0.67243(14) 0.0196(6) Uani 1 1 d . . . H7A H 0.6821 0.2404 0.6905 0.023 Uiso 1 1 calc R . . H7B H 0.6332 0.1733 0.7074 0.023 Uiso 1 1 calc R . . C57 C 0.87489(16) 0.0551(2) 0.39451(15) 0.0257(7) Uani 1 1 d . . . H57A H 0.8414 0.0070 0.3813 0.031 Uiso 1 1 calc R . . H57B H 0.8743 0.0824 0.4343 0.031 Uiso 1 1 calc R . . C1 C 0.77245(15) 0.1580(2) 0.65541(14) 0.0215(7) Uani 1 1 d . . . C36 C 0.84543(15) 0.1553(2) 0.23561(15) 0.0218(7) Uani 1 1 d . . . C60 C 1.0120(2) -0.1150(3) 0.43785(17) 0.0392(9) Uani 1 1 d . . . H60 H 1.0218 -0.1764 0.4535 0.047 Uiso 1 1 calc R . . C61 C 1.05705(19) -0.0624(3) 0.42506(17) 0.0350(8) Uani 1 1 d . . . H61 H 1.0984 -0.0864 0.4317 0.042 Uiso 1 1 calc R . . C39 C 0.86579(15) 0.2639(2) 0.41152(15) 0.0220(7) Uani 1 1 d . . . O14 O 0.2288(2) -0.0760(3) 0.4960(2) 0.117(2) Uani 1 1 d . . . O13 O 0.2700(2) 0.0577(4) 0.4710(2) 0.124(2) Uani 1 1 d . . . OW4 O 0.14945(13) 0.2066(2) 0.41023(14) 0.0424(7) Uani 1 1 d D . . OW3 O 0.68143(16) 0.1579(2) 0.37484(14) 0.0436(7) Uani 1 1 d D . . OW2 O 0.65724(16) 0.4174(2) 0.43169(15) 0.0516(8) Uani 1 1 d D . . OW1 O 0.5579(3) 0.2014(4) 0.3073(3) 0.132(3) Uani 1 1 d D . . H2B H 1.0679(17) 0.225(3) 0.362(2) 0.055(14) Uiso 1 1 d D . . H1B H 0.665(2) 0.300(2) 0.462(2) 0.052(15) Uiso 1 1 d D . . H1A H 0.677(2) 0.214(3) 0.4478(19) 0.054(15) Uiso 1 1 d D . . H2A H 1.031(2) 0.301(2) 0.334(2) 0.057(16) Uiso 1 1 d D . . H4B H 0.690(3) 0.108(3) 0.386(3) 0.08(2) Uiso 1 1 d D . . H4A H 0.647(2) 0.164(4) 0.349(2) 0.10(2) Uiso 1 1 d D . . H5A H 0.162(3) 0.168(3) 0.443(2) 0.079(19) Uiso 1 1 d D . . H5B H 0.174(2) 0.251(3) 0.421(2) 0.060(15) Uiso 1 1 d D . . H8A H 0.6344(19) 0.430(3) 0.3959(16) 0.052(14) Uiso 1 1 d D . . H8B H 0.689(2) 0.453(3) 0.447(2) 0.072(18) Uiso 1 1 d D . . H3A H 0.544(4) 0.147(5) 0.286(5) 0.22(6) Uiso 1 1 d D . . H3B H 0.552(13) 0.241(7) 0.285(7) 0.55(18) Uiso 1 1 d 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 0.0185(2) 0.0185(2) 0.0181(2) 0.00185(16) 0.00643(17) -0.00021(16) Zn2 0.0210(2) 0.0170(2) 0.0210(2) -0.00072(16) 0.00869(18) -0.00113(16) Cl3 0.0392(5) 0.0548(6) 0.0360(5) 0.0041(4) 0.0136(4) 0.0201(4) Cl2 0.0448(5) 0.0261(4) 0.0344(5) -0.0036(3) 0.0242(4) -0.0023(4) Cl1 0.0265(4) 0.0541(5) 0.0257(4) -0.0054(4) 0.0125(3) -0.0031(4) Cl4 0.0710(7) 0.0354(5) 0.0444(6) 0.0043(4) 0.0326(5) 0.0112(5) O2 0.0263(13) 0.0328(13) 0.0275(12) 0.0081(10) 0.0045(10) 0.0095(10) O3 0.0240(13) 0.0299(14) 0.0331(13) 0.0018(11) 0.0124(11) -0.0024(11) O1 0.0313(13) 0.0325(14) 0.0259(12) 0.0075(11) 0.0138(10) 0.0029(11) N3 0.0178(12) 0.0154(12) 0.0183(12) -0.0006(10) 0.0052(10) -0.0021(10) N8 0.0273(15) 0.0194(13) 0.0205(13) -0.0016(11) 0.0044(11) -0.0003(11) N4 0.0173(13) 0.0219(13) 0.0230(14) -0.0011(11) 0.0067(11) 0.0021(11) O6 0.0393(15) 0.0391(15) 0.0422(15) -0.0047(13) -0.0018(12) 0.0002(12) N7 0.0223(14) 0.0168(13) 0.0209(13) 0.0022(11) 0.0088(11) -0.0016(11) O16 0.0449(17) 0.0512(17) 0.0437(16) -0.0074(14) 0.0022(13) 0.0095(14) O15 0.0313(14) 0.0559(18) 0.0569(18) 0.0116(15) 0.0199(13) 0.0126(13) O5 0.0486(16) 0.0612(18) 0.0311(14) 0.0078(13) 0.0229(12) 0.0207(14) O10 0.0585(19) 0.079(2) 0.0331(15) -0.0017(15) 0.0224(14) 0.0133(17) O9 0.095(3) 0.0501(19) 0.073(2) 0.0086(17) 0.053(2) -0.0122(18) N2 0.0177(13) 0.0170(12) 0.0211(13) 0.0016(11) 0.0044(10) -0.0016(10) O7 0.112(3) 0.101(3) 0.065(2) -0.035(2) 0.059(2) -0.072(3) N6 0.0240(14) 0.0192(13) 0.0218(13) -0.0008(11) 0.0081(11) -0.0017(11) N5 0.0222(14) 0.0180(13) 0.0231(13) -0.0005(11) 0.0095(11) 0.0002(11) C24 0.0203(16) 0.0196(15) 0.0246(16) -0.0035(13) 0.0063(13) -0.0022(13) C35 0.0276(17) 0.0226(16) 0.0272(17) -0.0022(14) 0.0075(14) -0.0020(14) O4 0.0415(16) 0.0411(15) 0.0351(15) -0.0191(12) -0.0040(12) 0.0067(13) O11 0.150(4) 0.060(2) 0.103(3) 0.002(2) 0.078(3) 0.046(3) O20 0.0491(19) 0.079(2) 0.062(2) -0.0079(19) 0.0083(16) -0.0067(18) C20 0.0253(17) 0.0235(16) 0.0200(15) -0.0025(13) 0.0054(13) -0.0011(14) O18 0.099(3) 0.070(2) 0.062(2) 0.0024(18) 0.058(2) -0.009(2) O12 0.055(2) 0.133(4) 0.067(2) -0.039(2) 0.0240(18) -0.037(2) C23 0.0278(17) 0.0182(15) 0.0203(15) -0.0004(13) 0.0062(13) -0.0022(13) O19 0.0654(19) 0.0372(15) 0.0339(14) -0.0013(12) 0.0258(13) -0.0023(13) C26 0.0213(16) 0.0198(15) 0.0244(16) 0.0025(13) 0.0078(13) -0.0040(13) C11 0.0192(15) 0.0161(14) 0.0211(15) -0.0017(12) 0.0059(12) -0.0040(12) C42 0.0266(17) 0.0164(15) 0.0191(15) 0.0054(12) 0.0096(13) 0.0016(13) C3 0.0216(17) 0.040(2) 0.0307(18) -0.0001(16) 0.0043(14) -0.0062(16) C32 0.0242(17) 0.0248(17) 0.0293(17) 0.0011(14) 0.0125(14) -0.0016(14) C2 0.0233(17) 0.0283(18) 0.0290(17) 0.0035(15) 0.0056(14) 0.0002(14) C52 0.038(2) 0.0334(19) 0.0226(17) -0.0038(15) 0.0096(15) 0.0154(16) C14 0.0251(17) 0.0249(17) 0.0187(15) 0.0029(13) 0.0070(13) 0.0010(14) C54 0.0227(16) 0.0214(16) 0.0307(17) 0.0009(14) 0.0046(14) 0.0038(13) C47 0.0309(18) 0.0163(15) 0.0201(15) 0.0032(12) 0.0122(13) 0.0024(13) C62 0.0292(18) 0.0245(17) 0.0253(17) -0.0049(14) 0.0037(14) 0.0007(14) C48 0.0289(18) 0.0196(16) 0.0196(15) 0.0009(13) 0.0097(13) 0.0027(13) C40 0.0230(17) 0.0248(17) 0.0253(17) 0.0049(13) 0.0120(14) 0.0020(13) C33 0.038(2) 0.0274(18) 0.0274(17) 0.0036(14) 0.0175(15) 0.0022(15) C13 0.0225(16) 0.0222(16) 0.0223(16) 0.0007(13) 0.0105(13) 0.0023(13) C37 0.0294(17) 0.0215(16) 0.0212(16) -0.0021(13) 0.0071(13) -0.0075(14) C46 0.0303(18) 0.0150(15) 0.0206(15) 0.0049(12) 0.0107(13) 0.0003(13) C12 0.0196(15) 0.0149(14) 0.0211(15) -0.0006(12) 0.0053(12) -0.0037(12) C55 0.0266(17) 0.0202(16) 0.0233(16) 0.0000(13) 0.0068(13) 0.0037(13) C6 0.0225(16) 0.0187(15) 0.0257(16) 0.0047(13) 0.0055(13) 0.0019(13) C9 0.0226(16) 0.0230(16) 0.0183(15) -0.0018(13) 0.0073(13) -0.0052(13) C19 0.0212(16) 0.0153(14) 0.0234(16) -0.0027(13) 0.0050(13) -0.0025(12) C45 0.0237(16) 0.0253(17) 0.0272(17) -0.0001(14) 0.0110(13) -0.0025(14) O17 0.085(3) 0.050(2) 0.085(3) -0.0019(18) 0.019(2) 0.0397(19) N1 0.0216(14) 0.0226(13) 0.0199(13) -0.0004(11) 0.0081(11) -0.0005(11) C29 0.0238(17) 0.0264(17) 0.042(2) -0.0113(16) 0.0097(15) -0.0044(15) O8 0.052(2) 0.130(3) 0.0475(19) -0.013(2) 0.0083(15) 0.054(2) C22 0.0275(17) 0.0185(15) 0.0212(16) -0.0034(13) 0.0026(13) 0.0013(13) C17 0.0209(16) 0.0200(16) 0.0267(17) -0.0019(13) 0.0068(13) 0.0004(13) C30 0.0210(16) 0.0339(19) 0.0320(18) -0.0106(15) 0.0103(14) 0.0001(14) C43 0.0271(17) 0.0145(14) 0.0189(15) 0.0034(12) 0.0088(13) -0.0003(13) C8 0.0210(16) 0.0167(15) 0.0199(15) -0.0015(12) 0.0066(12) -0.0039(12) C58 0.0347(18) 0.0220(16) 0.0158(15) -0.0011(13) 0.0064(13) -0.0026(14) C10 0.0238(16) 0.0211(16) 0.0238(16) -0.0028(13) 0.0116(13) -0.0027(13) C25 0.037(2) 0.034(2) 0.0316(19) 0.0115(16) 0.0034(16) 0.0071(17) C34 0.0343(19) 0.0285(17) 0.0240(17) 0.0019(14) 0.0094(14) 0.0051(15) C4 0.0273(18) 0.040(2) 0.0289(18) 0.0007(16) 0.0123(15) -0.0101(16) C53 0.0332(19) 0.0228(17) 0.0283(18) -0.0066(14) -0.0010(15) 0.0096(15) C18 0.0209(16) 0.0174(15) 0.0234(16) -0.0026(13) 0.0059(13) -0.0016(13) C49 0.0290(18) 0.0201(15) 0.0209(16) 0.0025(13) 0.0092(13) 0.0024(13) C44 0.0292(18) 0.0229(16) 0.0227(16) -0.0015(14) 0.0124(14) -0.0007(14) C27 0.0154(15) 0.0229(16) 0.0246(16) 0.0005(13) 0.0065(13) 0.0033(13) C50 0.0255(17) 0.0185(15) 0.0232(16) 0.0006(13) 0.0056(13) 0.0073(13) C38 0.0200(16) 0.0268(17) 0.0272(17) -0.0013(14) 0.0110(13) -0.0011(13) C16 0.0199(15) 0.0178(15) 0.0272(17) -0.0027(13) 0.0089(13) -0.0003(12) C51 0.0252(17) 0.0294(18) 0.0274(17) 0.0006(14) 0.0087(14) 0.0070(14) C56 0.047(3) 0.031(2) 0.057(3) -0.015(2) -0.009(2) -0.0041(19) C21 0.0212(16) 0.0263(17) 0.0256(16) -0.0029(14) 0.0079(13) 0.0032(14) C28 0.0210(16) 0.0211(16) 0.0341(18) 0.0002(14) 0.0096(14) -0.0017(13) C41 0.0286(17) 0.0252(16) 0.0202(15) 0.0057(13) 0.0122(13) 0.0041(14) C15 0.0191(15) 0.0165(15) 0.0231(16) -0.0021(12) 0.0048(12) -0.0041(12) C5 0.0284(18) 0.0279(17) 0.0219(16) 0.0007(14) 0.0098(14) -0.0058(15) C59 0.043(2) 0.0247(18) 0.0249(17) 0.0042(14) 0.0084(15) -0.0044(16) C31 0.0193(16) 0.0298(17) 0.0235(16) -0.0018(14) 0.0083(13) 0.0032(13) C7 0.0201(16) 0.0207(16) 0.0169(15) 0.0017(12) 0.0052(12) -0.0010(12) C57 0.0324(18) 0.0221(16) 0.0235(16) 0.0007(13) 0.0106(14) -0.0069(14) C1 0.0239(16) 0.0191(15) 0.0225(16) 0.0001(13) 0.0092(13) 0.0016(13) C36 0.0259(17) 0.0158(15) 0.0249(16) -0.0018(13) 0.0103(13) -0.0001(13) C60 0.059(3) 0.0233(18) 0.0277(18) 0.0059(15) 0.0059(17) 0.0081(18) C61 0.038(2) 0.0300(19) 0.0303(19) -0.0013(16) 0.0036(16) 0.0078(17) C39 0.0258(17) 0.0192(16) 0.0237(16) 0.0047(13) 0.0120(13) 0.0006(13) O14 0.128(4) 0.064(2) 0.090(3) -0.040(2) -0.052(3) 0.049(3) O13 0.078(3) 0.219(6) 0.103(3) 0.098(4) 0.068(3) 0.088(3) OW4 0.0300(15) 0.0348(15) 0.0553(18) -0.0019(14) 0.0057(13) -0.0043(12) OW3 0.0506(19) 0.0491(19) 0.0390(16) 0.0079(14) 0.0257(15) 0.0048(15) OW2 0.0563(19) 0.0448(17) 0.0411(17) 0.0158(14) 0.0006(15) -0.0149(15) OW1 0.094(4) 0.098(4) 0.139(5) 0.023(4) -0.044(3) -0.016(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.003(2) . ? Zn1 N4 2.077(3) . ? Zn1 N3 2.092(3) . ? Zn1 N1 2.093(3) . ? Zn1 N2 2.194(3) . ? Zn2 O3 2.030(2) . ? Zn2 N8 2.063(3) . ? Zn2 N5 2.089(3) . ? Zn2 N7 2.119(3) . ? Zn2 N6 2.175(3) . ? Cl3 O14 1.405(4) . ? Cl3 O13 1.407(4) . ? Cl3 O16 1.426(3) . ? Cl3 O15 1.437(3) . ? Cl2 O9 1.405(3) . ? Cl2 O11 1.412(4) . ? Cl2 O10 1.435(3) . ? Cl2 O12 1.435(4) . ? Cl1 O7 1.412(4) . ? Cl1 O5 1.421(3) . ? Cl1 O8 1.429(3) . ? Cl1 O6 1.436(3) . ? Cl4 O18 1.401(3) . ? Cl4 O17 1.402(3) . ? Cl4 O19 1.438(3) . ? Cl4 O20 1.465(3) . ? O2 C22 1.365(4) . ? O2 C25 1.436(4) . ? O3 H2B 0.85(3) . ? O3 H2A 0.81(3) . ? O1 H1B 0.81(3) . ? O1 H1A 0.80(3) . ? N3 C8 1.326(4) . ? N3 C12 1.375(4) . ? N8 C58 1.345(4) . ? N8 C62 1.348(4) . ? N4 C31 1.343(4) . ? N4 C27 1.346(4) . ? N7 C39 1.329(4) . ? N7 C43 1.379(4) . ? N2 C6 1.469(4) . ? N2 C7 1.476(4) . ? N2 C26 1.477(4) . ? N6 C57 1.469(4) . ? N6 C38 1.474(4) . ? N6 C37 1.476(4) . ? N5 C36 1.342(4) . ? N5 C32 1.350(4) . ? C24 C23 1.385(5) . ? C24 C19 1.398(5) . ? C24 H24 0.9500 . ? C35 C34 1.382(5) . ? C35 C36 1.384(5) . ? C35 H35 0.9500 . ? O4 C53 1.363(4) . ? O4 C56 1.436(6) . ? C20 C21 1.384(5) . ? C20 C19 1.412(5) . ? C20 H20 0.9500 . ? C23 C22 1.394(5) . ? C23 H23 0.9500 . ? C26 C27 1.511(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C11 C10 1.416(4) . ? C11 C16 1.416(4) . ? C11 C12 1.422(4) . ? C42 C41 1.411(5) . ? C42 C47 1.415(4) . ? C42 C43 1.429(4) . ? C3 C4 1.374(5) . ? C3 C2 1.388(5) . ? C3 H3 0.9500 . ? C32 C33 1.377(5) . ? C32 H32 0.9500 . ? C2 C1 1.381(5) . ? C2 H2 0.9500 . ? C52 C51 1.381(5) . ? C52 C53 1.395(6) . ? C52 H52 0.9500 . ? C14 C13 1.360(5) . ? C14 C15 1.426(5) . ? C14 H14 0.9500 . ? C54 C55 1.381(5) . ? C54 C53 1.395(5) . ? C54 H54 0.9500 . ? C47 C46 1.370(5) . ? C47 H47 0.9500 . ? C62 C61 1.383(5) . ? C62 H62 0.9500 . ? C48 C49 1.333(5) . ? C48 C46 1.464(4) . ? C48 H48 0.9500 . ? C40 C41 1.361(5) . ? C40 C39 1.411(5) . ? C40 H40 0.9500 . ? C33 C34 1.375(5) . ? C33 H33 0.9500 . ? C13 C12 1.417(4) . ? C13 H13 0.9500 . ? C37 C36 1.509(4) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C46 C45 1.427(5) . ? C55 C50 1.394(5) . ? C55 H55 0.9500 . ? C6 C1 1.507(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C9 C10 1.361(5) . ? C9 C8 1.408(5) . ? C9 H9 0.9500 . ? C19 C18 1.462(4) . ? C45 C44 1.361(5) . ? C45 H45 0.9500 . ? N1 C5 1.342(4) . ? N1 C1 1.345(4) . ? C29 C30 1.376(5) . ? C29 C28 1.384(5) . ? C29 H29 0.9500 . ? C22 C21 1.404(5) . ? C17 C18 1.346(5) . ? C17 C15 1.467(4) . ? C17 H17 0.9500 . ? C30 C31 1.383(5) . ? C30 H30 0.9500 . ? C43 C44 1.405(5) . ? C8 C7 1.517(4) . ? C58 C59 1.383(5) . ? C58 C57 1.513(5) . ? C10 H10 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C34 H34 0.9500 . ? C4 C5 1.376(5) . ? C4 H4 0.9500 . ? C18 H18 0.9500 . ? C49 C50 1.472(5) . ? C49 H49 0.9500 . ? C44 H44 0.9500 . ? C27 C28 1.386(5) . ? C50 C51 1.396(5) . ? C38 C39 1.504(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C16 C15 1.376(5) . ? C16 H16 0.9500 . ? C51 H51 0.9500 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C21 H21 0.9500 . ? C28 H28 0.9500 . ? C41 H41 0.9500 . ? C5 H5 0.9500 . ? C59 C60 1.383(6) . ? C59 H59 0.9500 . ? C31 H31 0.9500 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C60 C61 1.370(6) . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? OW4 H5A 0.89(3) . ? OW4 H5B 0.83(3) . ? OW3 H4B 0.77(3) . ? OW3 H4A 0.80(3) . ? OW2 H8A 0.82(3) . ? OW2 H8B 0.85(3) . ? OW1 H3A 0.92(5) . ? OW1 H3B 0.74(6) . ? 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 O1 Zn1 N4 100.64(11) . . ? O1 Zn1 N3 110.99(10) . . ? N4 Zn1 N3 101.88(10) . . ? O1 Zn1 N1 93.74(10) . . ? N4 Zn1 N1 129.39(10) . . ? N3 Zn1 N1 117.60(10) . . ? O1 Zn1 N2 168.80(10) . . ? N4 Zn1 N2 79.80(10) . . ? N3 Zn1 N2 79.67(10) . . ? N1 Zn1 N2 77.74(10) . . ? O3 Zn2 N8 102.91(11) . . ? O3 Zn2 N5 93.02(10) . . ? N8 Zn2 N5 122.38(10) . . ? O3 Zn2 N7 107.88(10) . . ? N8 Zn2 N7 107.87(10) . . ? N5 Zn2 N7 119.09(10) . . ? O3 Zn2 N6 171.08(10) . . ? N8 Zn2 N6 79.82(10) . . ? N5 Zn2 N6 78.46(10) . . ? N7 Zn2 N6 78.96(10) . . ? O14 Cl3 O13 109.0(4) . . ? O14 Cl3 O16 108.7(2) . . ? O13 Cl3 O16 110.5(3) . . ? O14 Cl3 O15 109.9(3) . . ? O13 Cl3 O15 108.8(2) . . ? O16 Cl3 O15 109.92(18) . . ? O9 Cl2 O11 110.5(2) . . ? O9 Cl2 O10 107.1(2) . . ? O11 Cl2 O10 110.6(2) . . ? O9 Cl2 O12 108.6(3) . . ? O11 Cl2 O12 110.8(3) . . ? O10 Cl2 O12 109.2(2) . . ? O7 Cl1 O5 109.3(2) . . ? O7 Cl1 O8 110.6(3) . . ? O5 Cl1 O8 110.30(18) . . ? O7 Cl1 O6 109.3(2) . . ? O5 Cl1 O6 109.37(18) . . ? O8 Cl1 O6 108.0(2) . . ? O18 Cl4 O17 114.9(3) . . ? O18 Cl4 O19 109.93(19) . . ? O17 Cl4 O19 110.7(2) . . ? O18 Cl4 O20 105.2(2) . . ? O17 Cl4 O20 107.2(2) . . ? O19 Cl4 O20 108.5(2) . . ? C22 O2 C25 116.2(3) . . ? Zn2 O3 H2B 122(3) . . ? Zn2 O3 H2A 119(3) . . ? H2B O3 H2A 114(4) . . ? Zn1 O1 H1B 127(3) . . ? Zn1 O1 H1A 122(3) . . ? H1B O1 H1A 112(4) . . ? C8 N3 C12 119.0(3) . . ? C8 N3 Zn1 113.3(2) . . ? C12 N3 Zn1 127.4(2) . . ? C58 N8 C62 118.5(3) . . ? C58 N8 Zn2 115.6(2) . . ? C62 N8 Zn2 125.8(2) . . ? C31 N4 C27 118.7(3) . . ? C31 N4 Zn1 125.1(2) . . ? C27 N4 Zn1 116.1(2) . . ? C39 N7 C43 119.0(3) . . ? C39 N7 Zn2 112.5(2) . . ? C43 N7 Zn2 128.4(2) . . ? C6 N2 C7 113.2(2) . . ? C6 N2 C26 112.4(2) . . ? C7 N2 C26 112.6(2) . . ? C6 N2 Zn1 106.36(18) . . ? C7 N2 Zn1 102.72(17) . . ? C26 N2 Zn1 108.84(18) . . ? C57 N6 C38 112.9(3) . . ? C57 N6 C37 112.6(2) . . ? C38 N6 C37 112.0(3) . . ? C57 N6 Zn2 107.65(19) . . ? C38 N6 Zn2 104.17(18) . . ? C37 N6 Zn2 106.87(19) . . ? C36 N5 C32 118.2(3) . . ? C36 N5 Zn2 115.6(2) . . ? C32 N5 Zn2 126.2(2) . . ? C23 C24 C19 122.5(3) . . ? C23 C24 H24 118.7 . . ? C19 C24 H24 118.7 . . ? C34 C35 C36 119.4(3) . . ? C34 C35 H35 120.3 . . ? C36 C35 H35 120.3 . . ? C53 O4 C56 116.5(3) . . ? C21 C20 C19 120.8(3) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C24 C23 C22 119.2(3) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? N2 C26 C27 111.6(2) . . ? N2 C26 H26A 109.3 . . ? C27 C26 H26A 109.3 . . ? N2 C26 H26B 109.3 . . ? C27 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C10 C11 C16 123.0(3) . . ? C10 C11 C12 117.2(3) . . ? C16 C11 C12 119.8(3) . . ? C41 C42 C47 122.6(3) . . ? C41 C42 C43 117.9(3) . . ? C47 C42 C43 119.5(3) . . ? C4 C3 C2 118.6(3) . . ? C4 C3 H3 120.7 . . ? C2 C3 H3 120.7 . . ? N5 C32 C33 122.3(3) . . ? N5 C32 H32 118.9 . . ? C33 C32 H32 118.9 . . ? C1 C2 C3 118.9(3) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C51 C52 C53 120.4(3) . . ? C51 C52 H52 119.8 . . ? C53 C52 H52 119.8 . . ? C13 C14 C15 121.8(3) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C55 C54 C53 118.9(3) . . ? C55 C54 H54 120.5 . . ? C53 C54 H54 120.5 . . ? C46 C47 C42 121.7(3) . . ? C46 C47 H47 119.1 . . ? C42 C47 H47 119.1 . . ? N8 C62 C61 122.6(3) . . ? N8 C62 H62 118.7 . . ? C61 C62 H62 118.7 . . ? C49 C48 C46 125.1(3) . . ? C49 C48 H48 117.5 . . ? C46 C48 H48 117.5 . . ? C41 C40 C39 119.4(3) . . ? C41 C40 H40 120.3 . . ? C39 C40 H40 120.3 . . ? C34 C33 C32 119.5(3) . . ? C34 C33 H33 120.3 . . ? C32 C33 H33 120.3 . . ? C14 C13 C12 121.0(3) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? N6 C37 C36 110.3(3) . . ? N6 C37 H37A 109.6 . . ? C36 C37 H37A 109.6 . . ? N6 C37 H37B 109.6 . . ? C36 C37 H37B 109.6 . . ? H37A C37 H37B 108.1 . . ? C47 C46 C45 117.7(3) . . ? C47 C46 C48 121.1(3) . . ? C45 C46 C48 121.2(3) . . ? N3 C12 C13 120.5(3) . . ? N3 C12 C11 121.5(3) . . ? C13 C12 C11 117.9(3) . . ? C54 C55 C50 122.5(3) . . ? C54 C55 H55 118.7 . . ? C50 C55 H55 118.7 . . ? N2 C6 C1 111.1(2) . . ? N2 C6 H6A 109.4 . . ? C1 C6 H6A 109.4 . . ? N2 C6 H6B 109.4 . . ? C1 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C10 C9 C8 119.2(3) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? C24 C19 C20 117.4(3) . . ? C24 C19 C18 119.3(3) . . ? C20 C19 C18 123.4(3) . . ? C44 C45 C46 122.1(3) . . ? C44 C45 H45 118.9 . . ? C46 C45 H45 118.9 . . ? C5 N1 C1 118.0(3) . . ? C5 N1 Zn1 126.1(2) . . ? C1 N1 Zn1 115.9(2) . . ? C30 C29 C28 119.6(3) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? O2 C22 C23 124.7(3) . . ? O2 C22 C21 115.6(3) . . ? C23 C22 C21 119.7(3) . . ? C18 C17 C15 125.1(3) . . ? C18 C17 H17 117.4 . . ? C15 C17 H17 117.4 . . ? C29 C30 C31 118.5(3) . . ? C29 C30 H30 120.8 . . ? C31 C30 H30 120.8 . . ? N7 C43 C44 120.9(3) . . ? N7 C43 C42 120.9(3) . . ? C44 C43 C42 118.2(3) . . ? N3 C8 C9 122.7(3) . . ? N3 C8 C7 117.0(3) . . ? C9 C8 C7 120.3(3) . . ? N8 C58 C59 121.7(3) . . ? N8 C58 C57 117.0(3) . . ? C59 C58 C57 121.3(3) . . ? C9 C10 C11 120.3(3) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? O2 C25 H25A 109.5 . . ? O2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? O2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C33 C34 C35 118.6(3) . . ? C33 C34 H34 120.7 . . ? C35 C34 H34 120.7 . . ? C3 C4 C5 119.4(3) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? O4 C53 C54 124.5(4) . . ? O4 C53 C52 115.9(3) . . ? C54 C53 C52 119.6(3) . . ? C17 C18 C19 127.0(3) . . ? C17 C18 H18 116.5 . . ? C19 C18 H18 116.5 . . ? C48 C49 C50 127.3(3) . . ? C48 C49 H49 116.3 . . ? C50 C49 H49 116.3 . . ? C45 C44 C43 120.8(3) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? N4 C27 C28 121.7(3) . . ? N4 C27 C26 117.4(3) . . ? C28 C27 C26 120.8(3) . . ? C55 C50 C51 117.5(3) . . ? C55 C50 C49 118.5(3) . . ? C51 C50 C49 124.0(3) . . ? N6 C38 C39 109.8(3) . . ? N6 C38 H38A 109.7 . . ? C39 C38 H38A 109.7 . . ? N6 C38 H38B 109.7 . . ? C39 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? C15 C16 C11 121.6(3) . . ? C15 C16 H16 119.2 . . ? C11 C16 H16 119.2 . . ? C52 C51 C50 121.0(3) . . ? C52 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? O4 C56 H56A 109.5 . . ? O4 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? O4 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C20 C21 C22 120.4(3) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C29 C28 C27 118.9(3) . . ? C29 C28 H28 120.5 . . ? C27 C28 H28 120.5 . . ? C40 C41 C42 120.0(3) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C16 C15 C14 117.9(3) . . ? C16 C15 C17 120.6(3) . . ? C14 C15 C17 121.5(3) . . ? N1 C5 C4 122.6(3) . . ? N1 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C60 C59 C58 119.1(3) . . ? C60 C59 H59 120.5 . . ? C58 C59 H59 120.5 . . ? N4 C31 C30 122.6(3) . . ? N4 C31 H31 118.7 . . ? C30 C31 H31 118.7 . . ? N2 C7 C8 110.1(2) . . ? N2 C7 H7A 109.6 . . ? C8 C7 H7A 109.6 . . ? N2 C7 H7B 109.6 . . ? C8 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? N6 C57 C58 111.0(3) . . ? N6 C57 H57A 109.4 . . ? C58 C57 H57A 109.4 . . ? N6 C57 H57B 109.4 . . ? C58 C57 H57B 109.4 . . ? H57A C57 H57B 108.0 . . ? N1 C1 C2 122.5(3) . . ? N1 C1 C6 115.8(3) . . ? C2 C1 C6 121.6(3) . . ? N5 C36 C35 122.0(3) . . ? N5 C36 C37 116.2(3) . . ? C35 C36 C37 121.6(3) . . ? C61 C60 C59 119.8(3) . . ? C61 C60 H60 120.1 . . ? C59 C60 H60 120.1 . . ? C60 C61 C62 118.4(4) . . ? C60 C61 H61 120.8 . . ? C62 C61 H61 120.8 . . ? N7 C39 C40 122.7(3) . . ? N7 C39 C38 117.9(3) . . ? C40 C39 C38 119.4(3) . . ? H5A OW4 H5B 104(4) . . ? H4B OW3 H4A 115(5) . . ? H8A OW2 H8B 115(4) . . ? H3A OW1 H3B 111(10) . . ? 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 O1 Zn1 N3 C8 -160.6(2) . . . . ? N4 Zn1 N3 C8 93.0(2) . . . . ? N1 Zn1 N3 C8 -54.3(2) . . . . ? N2 Zn1 N3 C8 15.9(2) . . . . ? O1 Zn1 N3 C12 25.8(3) . . . . ? N4 Zn1 N3 C12 -80.7(2) . . . . ? N1 Zn1 N3 C12 132.0(2) . . . . ? N2 Zn1 N3 C12 -157.8(3) . . . . ? O3 Zn2 N8 C58 178.8(2) . . . . ? N5 Zn2 N8 C58 -79.1(2) . . . . ? N7 Zn2 N8 C58 64.9(2) . . . . ? N6 Zn2 N8 C58 -9.9(2) . . . . ? O3 Zn2 N8 C62 -6.3(3) . . . . ? N5 Zn2 N8 C62 95.8(3) . . . . ? N7 Zn2 N8 C62 -120.2(3) . . . . ? N6 Zn2 N8 C62 165.1(3) . . . . ? O1 Zn1 N4 C31 -3.4(3) . . . . ? N3 Zn1 N4 C31 110.9(2) . . . . ? N1 Zn1 N4 C31 -107.3(3) . . . . ? N2 Zn1 N4 C31 -172.1(3) . . . . ? O1 Zn1 N4 C27 172.3(2) . . . . ? N3 Zn1 N4 C27 -73.4(2) . . . . ? N1 Zn1 N4 C27 68.4(2) . . . . ? N2 Zn1 N4 C27 3.6(2) . . . . ? O3 Zn2 N7 C39 156.9(2) . . . . ? N8 Zn2 N7 C39 -92.6(2) . . . . ? N5 Zn2 N7 C39 52.8(2) . . . . ? N6 Zn2 N7 C39 -17.2(2) . . . . ? O3 Zn2 N7 C43 -27.4(3) . . . . ? N8 Zn2 N7 C43 83.1(3) . . . . ? N5 Zn2 N7 C43 -131.5(2) . . . . ? N6 Zn2 N7 C43 158.5(3) . . . . ? O1 Zn1 N2 C6 11.2(6) . . . . ? N4 Zn1 N2 C6 104.48(19) . . . . ? N3 Zn1 N2 C6 -151.3(2) . . . . ? N1 Zn1 N2 C6 -29.87(19) . . . . ? O1 Zn1 N2 C7 130.3(5) . . . . ? N4 Zn1 N2 C7 -136.39(19) . . . . ? N3 Zn1 N2 C7 -32.18(17) . . . . ? N1 Zn1 N2 C7 89.26(18) . . . . ? O1 Zn1 N2 C26 -110.1(5) . . . . ? N4 Zn1 N2 C26 -16.85(19) . . . . ? N3 Zn1 N2 C26 87.4(2) . . . . ? N1 Zn1 N2 C26 -151.2(2) . . . . ? O3 Zn2 N6 C57 131.8(6) . . . . ? N8 Zn2 N6 C57 23.18(19) . . . . ? N5 Zn2 N6 C57 149.5(2) . . . . ? N7 Zn2 N6 C57 -87.5(2) . . . . ? O3 Zn2 N6 C38 -108.1(7) . . . . ? N8 Zn2 N6 C38 143.2(2) . . . . ? N5 Zn2 N6 C38 -90.5(2) . . . . ? N7 Zn2 N6 C38 32.59(19) . . . . ? O3 Zn2 N6 C37 10.6(8) . . . . ? N8 Zn2 N6 C37 -98.0(2) . . . . ? N5 Zn2 N6 C37 28.25(19) . . . . ? N7 Zn2 N6 C37 151.3(2) . . . . ? O3 Zn2 N5 C36 163.1(2) . . . . ? N8 Zn2 N5 C36 55.7(3) . . . . ? N7 Zn2 N5 C36 -84.5(2) . . . . ? N6 Zn2 N5 C36 -14.2(2) . . . . ? O3 Zn2 N5 C32 -17.1(3) . . . . ? N8 Zn2 N5 C32 -124.5(3) . . . . ? N7 Zn2 N5 C32 95.3(3) . . . . ? N6 Zn2 N5 C32 165.6(3) . . . . ? C19 C24 C23 C22 -1.2(5) . . . . ? C6 N2 C26 C27 -91.1(3) . . . . ? C7 N2 C26 C27 139.7(3) . . . . ? Zn1 N2 C26 C27 26.5(3) . . . . ? C36 N5 C32 C33 -0.5(5) . . . . ? Zn2 N5 C32 C33 179.7(2) . . . . ? C4 C3 C2 C1 0.6(5) . . . . ? C41 C42 C47 C46 177.4(3) . . . . ? C43 C42 C47 C46 -0.5(4) . . . . ? C58 N8 C62 C61 -0.1(5) . . . . ? Zn2 N8 C62 C61 -174.9(3) . . . . ? N5 C32 C33 C34 0.3(5) . . . . ? C15 C14 C13 C12 -0.4(5) . . . . ? C57 N6 C37 C36 -155.7(3) . . . . ? C38 N6 C37 C36 75.8(3) . . . . ? Zn2 N6 C37 C36 -37.7(3) . . . . ? C42 C47 C46 C45 -0.1(4) . . . . ? C42 C47 C46 C48 -178.6(3) . . . . ? C49 C48 C46 C47 -169.4(3) . . . . ? C49 C48 C46 C45 12.1(5) . . . . ? C8 N3 C12 C13 -175.1(3) . . . . ? Zn1 N3 C12 C13 -1.7(4) . . . . ? C8 N3 C12 C11 2.3(4) . . . . ? Zn1 N3 C12 C11 175.6(2) . . . . ? C14 C13 C12 N3 179.9(3) . . . . ? C14 C13 C12 C11 2.5(5) . . . . ? C10 C11 C12 N3 -1.3(4) . . . . ? C16 C11 C12 N3 -179.8(3) . . . . ? C10 C11 C12 C13 176.2(3) . . . . ? C16 C11 C12 C13 -2.4(4) . . . . ? C53 C54 C55 C50 3.0(5) . . . . ? C7 N2 C6 C1 -74.1(3) . . . . ? C26 N2 C6 C1 157.0(3) . . . . ? Zn1 N2 C6 C1 38.0(3) . . . . ? C23 C24 C19 C20 1.4(5) . . . . ? C23 C24 C19 C18 -179.3(3) . . . . ? C21 C20 C19 C24 -0.1(5) . . . . ? C21 C20 C19 C18 -179.4(3) . . . . ? C47 C46 C45 C44 0.8(5) . . . . ? C48 C46 C45 C44 179.3(3) . . . . ? O1 Zn1 N1 C5 22.5(3) . . . . ? N4 Zn1 N1 C5 129.6(3) . . . . ? N3 Zn1 N1 C5 -93.6(3) . . . . ? N2 Zn1 N1 C5 -164.8(3) . . . . ? O1 Zn1 N1 C1 -155.1(2) . . . . ? N4 Zn1 N1 C1 -48.0(3) . . . . ? N3 Zn1 N1 C1 88.9(2) . . . . ? N2 Zn1 N1 C1 17.6(2) . . . . ? C25 O2 C22 C23 -8.5(4) . . . . ? C25 O2 C22 C21 173.2(3) . . . . ? C24 C23 C22 O2 -178.5(3) . . . . ? C24 C23 C22 C21 -0.3(5) . . . . ? C28 C29 C30 C31 1.9(5) . . . . ? C39 N7 C43 C44 175.3(3) . . . . ? Zn2 N7 C43 C44 -0.1(4) . . . . ? C39 N7 C43 C42 -2.8(4) . . . . ? Zn2 N7 C43 C42 -178.2(2) . . . . ? C41 C42 C43 N7 0.5(4) . . . . ? C47 C42 C43 N7 178.5(3) . . . . ? C41 C42 C43 C44 -177.6(3) . . . . ? C47 C42 C43 C44 0.4(4) . . . . ? C12 N3 C8 C9 -1.3(4) . . . . ? Zn1 N3 C8 C9 -175.6(2) . . . . ? C12 N3 C8 C7 179.4(3) . . . . ? Zn1 N3 C8 C7 5.1(3) . . . . ? C10 C9 C8 N3 -0.6(5) . . . . ? C10 C9 C8 C7 178.6(3) . . . . ? C62 N8 C58 C59 0.1(5) . . . . ? Zn2 N8 C58 C59 175.4(2) . . . . ? C62 N8 C58 C57 178.7(3) . . . . ? Zn2 N8 C58 C57 -5.9(3) . . . . ? C8 C9 C10 C11 1.6(5) . . . . ? C16 C11 C10 C9 177.8(3) . . . . ? C12 C11 C10 C9 -0.7(4) . . . . ? C32 C33 C34 C35 0.0(5) . . . . ? C36 C35 C34 C33 -0.2(5) . . . . ? C2 C3 C4 C5 -1.0(6) . . . . ? C56 O4 C53 C54 9.1(5) . . . . ? C56 O4 C53 C52 -171.3(3) . . . . ? C55 C54 C53 O4 179.4(3) . . . . ? C55 C54 C53 C52 -0.1(5) . . . . ? C51 C52 C53 O4 178.5(3) . . . . ? C51 C52 C53 C54 -1.9(5) . . . . ? C15 C17 C18 C19 178.7(3) . . . . ? C24 C19 C18 C17 166.6(3) . . . . ? C20 C19 C18 C17 -14.1(5) . . . . ? C46 C48 C49 C50 -179.8(3) . . . . ? C46 C45 C44 C43 -0.9(5) . . . . ? N7 C43 C44 C45 -177.9(3) . . . . ? C42 C43 C44 C45 0.3(5) . . . . ? C31 N4 C27 C28 2.3(4) . . . . ? Zn1 N4 C27 C28 -173.6(2) . . . . ? C31 N4 C27 C26 -173.2(3) . . . . ? Zn1 N4 C27 C26 10.9(3) . . . . ? N2 C26 C27 N4 -25.8(4) . . . . ? N2 C26 C27 C28 158.6(3) . . . . ? C54 C55 C50 C51 -3.7(5) . . . . ? C54 C55 C50 C49 177.2(3) . . . . ? C48 C49 C50 C55 -162.6(3) . . . . ? C48 C49 C50 C51 18.3(5) . . . . ? C57 N6 C38 C39 73.7(3) . . . . ? C37 N6 C38 C39 -158.0(3) . . . . ? Zn2 N6 C38 C39 -42.8(3) . . . . ? C10 C11 C16 C15 -178.1(3) . . . . ? C12 C11 C16 C15 0.4(5) . . . . ? C53 C52 C51 C50 1.2(5) . . . . ? C55 C50 C51 C52 1.5(5) . . . . ? C49 C50 C51 C52 -179.4(3) . . . . ? C19 C20 C21 C22 -1.3(5) . . . . ? O2 C22 C21 C20 179.9(3) . . . . ? C23 C22 C21 C20 1.5(5) . . . . ? C30 C29 C28 C27 -1.0(5) . . . . ? N4 C27 C28 C29 -1.2(5) . . . . ? C26 C27 C28 C29 174.2(3) . . . . ? C39 C40 C41 C42 -3.2(5) . . . . ? C47 C42 C41 C40 -175.5(3) . . . . ? C43 C42 C41 C40 2.5(4) . . . . ? C11 C16 C15 C14 1.7(4) . . . . ? C11 C16 C15 C17 179.3(3) . . . . ? C13 C14 C15 C16 -1.6(5) . . . . ? C13 C14 C15 C17 -179.2(3) . . . . ? C18 C17 C15 C16 169.9(3) . . . . ? C18 C17 C15 C14 -12.6(5) . . . . ? C1 N1 C5 C4 0.6(5) . . . . ? Zn1 N1 C5 C4 -176.9(3) . . . . ? C3 C4 C5 N1 0.4(5) . . . . ? N8 C58 C59 C60 -0.1(5) . . . . ? C57 C58 C59 C60 -178.7(3) . . . . ? C27 N4 C31 C30 -1.4(4) . . . . ? Zn1 N4 C31 C30 174.2(2) . . . . ? C29 C30 C31 N4 -0.8(5) . . . . ? C6 N2 C7 C8 157.5(2) . . . . ? C26 N2 C7 C8 -73.6(3) . . . . ? Zn1 N2 C7 C8 43.3(3) . . . . ? N3 C8 C7 N2 -35.2(4) . . . . ? C9 C8 C7 N2 145.5(3) . . . . ? C38 N6 C57 C58 -146.4(3) . . . . ? C37 N6 C57 C58 85.5(3) . . . . ? Zn2 N6 C57 C58 -32.0(3) . . . . ? N8 C58 C57 N6 26.7(4) . . . . ? C59 C58 C57 N6 -154.7(3) . . . . ? C5 N1 C1 C2 -1.0(5) . . . . ? Zn1 N1 C1 C2 176.7(3) . . . . ? C5 N1 C1 C6 -178.7(3) . . . . ? Zn1 N1 C1 C6 -1.0(3) . . . . ? C3 C2 C1 N1 0.4(5) . . . . ? C3 C2 C1 C6 178.0(3) . . . . ? N2 C6 C1 N1 -26.4(4) . . . . ? N2 C6 C1 C2 155.9(3) . . . . ? C32 N5 C36 C35 0.4(5) . . . . ? Zn2 N5 C36 C35 -179.8(2) . . . . ? C32 N5 C36 C37 176.7(3) . . . . ? Zn2 N5 C36 C37 -3.5(3) . . . . ? C34 C35 C36 N5 0.0(5) . . . . ? C34 C35 C36 C37 -176.1(3) . . . . ? N6 C37 C36 N5 28.9(4) . . . . ? N6 C37 C36 C35 -154.8(3) . . . . ? C58 C59 C60 C61 0.1(5) . . . . ? C59 C60 C61 C62 -0.1(5) . . . . ? N8 C62 C61 C60 0.1(5) . . . . ? C43 N7 C39 C40 2.1(4) . . . . ? Zn2 N7 C39 C40 178.2(2) . . . . ? C43 N7 C39 C38 -179.1(3) . . . . ? Zn2 N7 C39 C38 -3.0(3) . . . . ? C41 C40 C39 N7 0.9(5) . . . . ? C41 C40 C39 C38 -177.9(3) . . . . ? N6 C38 C39 N7 32.8(4) . . . . ? N6 C38 C39 C40 -148.4(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3 H2B OW4 0.85(3) 1.80(3) 2.631(4) 167(5) 1_655 O1 H1B OW2 0.81(3) 1.80(3) 2.614(4) 175(5) . O1 H1A OW3 0.80(3) 1.88(3) 2.658(4) 164(5) . O3 H2A O19 0.81(3) 1.96(3) 2.771(4) 172(5) 2_655 OW3 H4B O16 0.77(3) 2.11(3) 2.874(5) 175(6) 3_656 OW3 H4A OW1 0.80(3) 1.96(4) 2.734(6) 161(5) . OW4 H5A O15 0.89(3) 1.95(3) 2.828(4) 169(5) . OW4 H5B O11 0.83(3) 2.25(3) 3.068(6) 169(5) . OW2 H8A O6 0.82(3) 2.00(3) 2.789(4) 162(5) . OW2 H8B O10 0.85(3) 2.13(4) 2.964(5) 167(5) 3_666 OW2 H8B O9 0.85(3) 2.45(4) 3.097(5) 134(4) 3_666 OW1 H3A O20 0.92(5) 2.16(7) 3.003(7) 152(8) . OW1 H3A O17 0.92(5) 2.39(6) 3.167(7) 142(7) . OW1 H3B O7 0.74(6) 2.4(2) 2.911(8) 129(25) . _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 62.71 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 2.266 _refine_diff_density_min -1.542 _refine_diff_density_rms 0.076 data_pt101112 _database_code_depnum_ccdc_archive 'CCDC 863785' #TrackingRef '- 6-MPVQ-Zn(II)-revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H33 Cl2 N5 O10 Zn' _chemical_formula_weight 807.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.9920(5) _cell_length_b 14.2885(5) _cell_length_c 20.9414(7) _cell_angle_alpha 100.626(3) _cell_angle_beta 106.166(3) _cell_angle_gamma 91.344(3) _cell_volume 3658.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12319 _cell_measurement_theta_min 3.1540 _cell_measurement_theta_max 62.7001 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 2.816 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4854 _exptl_absorpt_correction_T_max 0.5514 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Gemini S Ultra, Oxford Diffraction' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.9149 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37638 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 62.76 _reflns_number_total 11646 _reflns_number_gt 9066 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_data_reduction 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (L. J. Farrugia, 2001)' _computing_publication_material SHELXL-97 _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^)+(0.0994P)^2^+4.9977P] 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 11646 _refine_ls_number_parameters 955 _refine_ls_number_restraints 172 _refine_ls_R_factor_all 0.0901 _refine_ls_R_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.2141 _refine_ls_wR_factor_gt 0.1989 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.155 _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 0.06644(5) 0.27344(5) 0.11914(3) 0.0600(2) Uani 1 1 d . . . Zn2 Zn 0.65007(6) 0.77521(5) 0.25675(4) 0.0733(2) Uani 1 1 d . . . Cl1 Cl 0.78830(13) 0.64467(11) 0.04300(8) 0.0824(4) Uani 1 1 d . . . Cl3 Cl 0.71204(13) 0.06868(11) 0.05578(10) 0.0869(5) Uani 1 1 d . . . Cl2 Cl 1.35487(12) 0.86547(12) 0.28305(9) 0.0845(4) Uani 1 1 d . . . Cl4 Cl 0.57119(18) 0.3751(2) 0.28339(16) 0.1377(9) Uani 1 1 d D . . N4 N -0.0066(4) 0.1958(3) 0.0226(2) 0.0645(11) Uani 1 1 d . . . O4 O 0.6279(4) 0.6980(3) 0.3252(2) 0.0879(12) Uani 1 1 d . . . N3 N 0.1475(3) 0.4092(3) 0.1442(2) 0.0642(10) Uani 1 1 d . . . N1 N -0.0174(3) 0.2604(3) 0.1885(2) 0.0586(10) Uani 1 1 d . . . N8 N 0.5577(4) 0.6908(3) 0.1685(3) 0.0704(12) Uani 1 1 d . . . O2 O 0.2017(3) 0.2042(3) 0.1363(2) 0.0805(11) Uani 1 1 d . . . N2 N -0.0651(3) 0.3620(3) 0.0854(2) 0.0592(10) Uani 1 1 d . . . N6 N 0.8020(4) 0.7631(3) 0.2448(2) 0.0661(11) Uani 1 1 d . . . O9 O 1.4111(5) 0.8126(4) 0.2405(3) 0.1195(17) Uani 1 1 d . . . N9 N 0.6650(4) 0.9051(4) 0.3253(3) 0.0808(13) Uani 1 1 d . . . C46 C 0.8730(4) 0.6979(4) 0.2647(3) 0.0654(13) Uani 1 1 d . . . N7 N 0.6393(4) 0.8770(3) 0.1890(3) 0.0811(12) Uani 1 1 d U . . C20 C 0.0926(4) 0.4752(4) 0.1148(3) 0.0628(12) Uani 1 1 d . . . C51 C 0.8281(5) 0.8269(4) 0.2126(3) 0.0707(14) Uani 1 1 d . . . O6 O 0.8993(5) 0.6685(4) 0.0534(4) 0.149(2) Uani 1 1 d . . . C12 C -0.0039(4) 0.1947(4) 0.2297(3) 0.0627(12) Uani 1 1 d . . . C60 C 0.6416(5) 0.9800(4) 0.2966(4) 0.0860(19) Uani 1 1 d . . . C24 C 0.2459(5) 0.4343(5) 0.1874(3) 0.0788(16) Uani 1 1 d . . . H24 H 0.2835 0.3886 0.2086 0.095 Uiso 1 1 calc R . . C25 C -0.1476(4) 0.3022(4) 0.0294(3) 0.0676(13) Uani 1 1 d . . . H25B H -0.1851 0.3418 -0.0012 0.081 Uiso 1 1 calc R . . H25A H -0.1996 0.2742 0.0473 0.081 Uiso 1 1 calc R . . C17 C -0.0944(4) 0.3187(4) 0.1879(3) 0.0632(12) Uani 1 1 d . . . C21 C 0.1340(5) 0.5692(4) 0.1272(3) 0.0749(15) Uani 1 1 d . . . H21 H 0.0940 0.6145 0.1069 0.090 Uiso 1 1 calc R . . C18 C -0.1028(4) 0.3939(4) 0.1449(3) 0.0698(14) Uani 1 1 d . . . H18B H -0.1771 0.4090 0.1302 0.084 Uiso 1 1 calc R . . H18A H -0.0604 0.4518 0.1720 0.084 Uiso 1 1 calc R . . C45 C 0.8438(5) 0.6251(4) 0.2948(3) 0.0775(15) Uani 1 1 d . . . H45 H 0.7759 0.6218 0.3012 0.093 Uiso 1 1 calc R . . C13 C 0.0787(5) 0.1333(4) 0.2327(3) 0.0699(14) Uani 1 1 d . . . H13 H 0.1249 0.1372 0.2062 0.084 Uiso 1 1 calc R . . C26 C -0.1006(4) 0.2234(3) -0.0097(3) 0.0635(13) Uani 1 1 d . . . C30 C 0.0329(5) 0.1210(4) -0.0098(3) 0.0754(15) Uani 1 1 d . . . H30 H 0.0990 0.1018 0.0124 0.090 Uiso 1 1 calc R . . C43 C 1.0184(5) 0.5630(4) 0.3055(3) 0.0738(15) Uani 1 1 d . . . C14 C 0.0928(5) 0.0679(4) 0.2736(3) 0.0793(16) Uani 1 1 d . . . H14 H 0.1486 0.0280 0.2749 0.095 Uiso 1 1 calc R . . C19 C -0.0156(4) 0.4406(4) 0.0647(3) 0.0660(13) Uani 1 1 d . . . H19A H -0.0620 0.4928 0.0624 0.079 Uiso 1 1 calc R . . H19B H -0.0069 0.4186 0.0199 0.079 Uiso 1 1 calc R . . C44 C 0.9142(5) 0.5594(4) 0.3146(3) 0.0795(16) Uani 1 1 d . . . H44 H 0.8936 0.5117 0.3344 0.095 Uiso 1 1 calc R . . C58 C 0.5286(5) 0.5974(4) 0.1608(4) 0.0834(17) Uani 1 1 d . . . H58 H 0.5511 0.5680 0.1979 0.100 Uiso 1 1 calc R . . C47 C 0.9759(4) 0.7004(4) 0.2541(3) 0.0681(13) Uani 1 1 d . . . O13 O 0.6641(6) 0.1290(6) 0.0162(5) 0.178(3) Uani 1 1 d U . . C41 C 1.1449(5) 0.4319(5) 0.3455(3) 0.0799(16) Uani 1 1 d . . . C11 C -0.0742(5) 0.1880(4) 0.2705(3) 0.0687(13) Uani 1 1 d . . . N5 N 0.3589(4) 0.1681(4) 0.1185(3) 0.0919(14) Uani 1 1 d U . . C29 C -0.0190(6) 0.0724(4) -0.0733(4) 0.0847(18) Uani 1 1 d . . . H29 H 0.0103 0.0204 -0.0937 0.102 Uiso 1 1 calc R . . C49 C 1.0020(5) 0.7724(5) 0.2221(3) 0.0804(16) Uani 1 1 d . . . H49 H 1.0696 0.7776 0.2154 0.096 Uiso 1 1 calc R . . C54 C 0.5288(5) 0.7308(5) 0.1142(3) 0.0764(14) Uani 1 1 d U . . C7 C 0.0555(6) -0.0706(5) 0.3895(3) 0.0891(19) Uani 1 1 d . . . C50 C 0.9286(5) 0.8337(4) 0.2012(3) 0.0796(16) Uani 1 1 d . . . H50 H 0.9449 0.8804 0.1792 0.095 Uiso 1 1 calc R . . C27 C -0.1565(5) 0.1778(4) -0.0756(3) 0.0791(16) Uani 1 1 d . . . H27 H -0.2212 0.1991 -0.0981 0.095 Uiso 1 1 calc R . . C10 C -0.0578(5) 0.1188(5) 0.3120(3) 0.0795(16) Uani 1 1 d . . . H10 H -0.1038 0.1132 0.3383 0.095 Uiso 1 1 calc R . . C48 C 1.0465(5) 0.6325(4) 0.2759(3) 0.0759(15) Uani 1 1 d . . . H48 H 1.1147 0.6351 0.2698 0.091 Uiso 1 1 calc R . . N10 N 0.5419(7) 0.6434(5) 0.3913(3) 0.1171(17) Uani 1 1 d U . . C16 C -0.1654(5) 0.3153(4) 0.2270(3) 0.0757(15) Uani 1 1 d . . . H16 H -0.2197 0.3569 0.2249 0.091 Uiso 1 1 calc R . . C4 C 0.0712(6) -0.1444(5) 0.4278(3) 0.0894(17) Uani 1 1 d U . . C9 C 0.0235(6) 0.0600(4) 0.3143(3) 0.0778(16) Uani 1 1 d . . . C15 C -0.1544(5) 0.2514(5) 0.2676(3) 0.0815(16) Uani 1 1 d . . . H15 H -0.2009 0.2495 0.2942 0.098 Uiso 1 1 calc R . . C59 C 0.5974(5) 0.9616(4) 0.2213(4) 0.091(2) Uani 1 1 d . . . H59B H 0.5196 0.9524 0.2090 0.109 Uiso 1 1 calc R . . H59A H 0.6160 1.0168 0.2046 0.109 Uiso 1 1 calc R . . C32 C 0.2759(5) 0.2141(5) 0.1106(3) 0.0793(16) Uani 1 1 d . . . H32 H 0.2698 0.2594 0.0833 0.095 Uiso 1 1 calc R . . C35 C 1.3144(12) 0.2130(8) 0.4187(6) 0.143(3) Uani 1 1 d U . . C8 C 0.0404(6) -0.0100(5) 0.3566(3) 0.0901(19) Uani 1 1 d . . . C38 C 1.2073(5) 0.3564(5) 0.3692(3) 0.0845(17) Uani 1 1 d . . . C52 C 0.7498(6) 0.8977(5) 0.1886(4) 0.092(2) Uani 1 1 d . . . H52A H 0.7759 0.9601 0.2170 0.110 Uiso 1 1 calc R . . H52B H 0.7491 0.9015 0.1428 0.110 Uiso 1 1 calc R . . C42 C 1.0890(5) 0.4917(5) 0.3270(3) 0.0810(16) Uani 1 1 d . . . C28 C -0.1152(6) 0.1014(5) -0.1068(4) 0.0883(19) Uani 1 1 d . . . H28 H -0.1521 0.0695 -0.1504 0.106 Uiso 1 1 calc R . . O7 O 0.7430(8) 0.7321(6) 0.0480(5) 0.200(4) Uani 1 1 d . . . O12 O 1.2641(7) 0.8193(7) 0.2772(6) 0.216(4) Uani 1 1 d U . . C22 C 0.2364(6) 0.5937(5) 0.1707(4) 0.093(2) Uani 1 1 d . . . H22 H 0.2667 0.6560 0.1793 0.112 Uiso 1 1 calc R . . O5 O 0.7531(7) 0.5885(6) -0.0184(3) 0.189(4) Uani 1 1 d . . . O1 O 0.0915(7) -0.3632(6) 0.5353(4) 0.166(3) Uani 1 1 d U . . C5 C 0.1454(7) -0.2077(5) 0.4243(4) 0.0971(19) Uani 1 1 d U . . H5 H 0.1906 -0.2014 0.3975 0.117 Uiso 1 1 calc R . . O11 O 1.4190(7) 0.8798(6) 0.3498(4) 0.168(3) Uani 1 1 d U . . C65 C 0.5474(7) 0.6863(5) 0.3429(4) 0.100(2) Uani 1 1 d . . . H65 H 0.4850 0.7101 0.3196 0.120 Uiso 1 1 calc R . . O14 O 0.8152(7) 0.0967(7) 0.0905(5) 0.192(3) Uani 1 1 d U . . C57 C 0.4675(6) 0.5444(5) 0.1007(5) 0.105(2) Uani 1 1 d . . . H57 H 0.4484 0.4800 0.0968 0.126 Uiso 1 1 calc R . . C6 C 0.1569(8) -0.2827(6) 0.4596(4) 0.113(3) Uani 1 1 d . . . H6 H 0.2091 -0.3256 0.4572 0.136 Uiso 1 1 calc R . . O16 O 0.6404(7) 0.0243(6) 0.0775(5) 0.184(3) Uani 1 1 d U . . C40 C 1.3634(8) 0.2650(7) 0.3848(5) 0.124(2) Uani 1 1 d U . . H40 H 1.4303 0.2518 0.3788 0.149 Uiso 1 1 calc R . . C56 C 0.4346(6) 0.5878(6) 0.0460(4) 0.105(2) Uani 1 1 d . . . H56 H 0.3916 0.5532 0.0047 0.125 Uiso 1 1 calc R . . C34 C 0.4428(6) 0.1811(7) 0.0868(5) 0.117(2) Uani 1 1 d U . . H34A H 0.4199 0.2214 0.0544 0.176 Uiso 1 1 calc R . . H34C H 0.4570 0.1201 0.0641 0.176 Uiso 1 1 calc R . . H34B H 0.5071 0.2102 0.1208 0.176 Uiso 1 1 calc R . . C3 C 0.0069(8) -0.1519(8) 0.4695(5) 0.138(3) Uani 1 1 d U . . H3 H -0.0452 -0.1090 0.4722 0.165 Uiso 1 1 calc R . . C39 C 1.3049(7) 0.3412(7) 0.3591(4) 0.118(2) Uani 1 1 d U . . H39 H 1.3337 0.3795 0.3359 0.141 Uiso 1 1 calc R . . C53 C 0.5709(7) 0.8329(5) 0.1217(4) 0.1024(17) Uani 1 1 d U . . H53B H 0.6112 0.8348 0.0893 0.123 Uiso 1 1 calc R . . H53A H 0.5101 0.8709 0.1100 0.123 Uiso 1 1 calc R . . C23 C 0.2932(6) 0.5267(6) 0.2011(4) 0.095(2) Uani 1 1 d . . . H23 H 0.3622 0.5426 0.2305 0.115 Uiso 1 1 calc R . . C1 C 0.0889(9) -0.2909(7) 0.4978(4) 0.122(2) Uani 1 1 d U . . C61 C 0.6541(7) 1.0725(6) 0.3371(7) 0.122(3) Uani 1 1 d . . . H61 H 0.6379 1.1255 0.3173 0.147 Uiso 1 1 calc R . . C37 C 1.1660(8) 0.2991(6) 0.4033(5) 0.120(3) Uani 1 1 d . . . H37 H 1.0992 0.3098 0.4102 0.144 Uiso 1 1 calc R . . C64 C 0.7003(6) 0.9170(6) 0.3923(4) 0.108(2) Uani 1 1 d . . . H64 H 0.7178 0.8638 0.4117 0.130 Uiso 1 1 calc R . . C33 C 0.3704(9) 0.0966(7) 0.1604(6) 0.143(3) Uani 1 1 d U . . H33B H 0.3248 0.1086 0.1896 0.215 Uiso 1 1 calc R . . H33A H 0.4438 0.0994 0.1874 0.215 Uiso 1 1 calc R . . H33C H 0.3502 0.0343 0.1320 0.215 Uiso 1 1 calc R . . C55 C 0.4654(5) 0.6825(5) 0.0525(4) 0.0886(18) Uani 1 1 d . . . H55 H 0.4438 0.7130 0.0159 0.106 Uiso 1 1 calc R . . C66 C 0.4408(9) 0.6301(8) 0.4082(6) 0.150(2) Uani 1 1 d U . . H66C H 0.4428 0.6742 0.4492 0.225 Uiso 1 1 calc R . . H66A H 0.4319 0.5659 0.4146 0.225 Uiso 1 1 calc R . . H66B H 0.3817 0.6415 0.3719 0.225 Uiso 1 1 calc R . . O3 O 1.3593(8) 0.1352(6) 0.4515(5) 0.181(3) Uani 1 1 d U . . O10 O 1.3430(8) 0.9559(6) 0.2685(5) 0.191(3) Uani 1 1 d U . . C2 C 0.0193(9) -0.2233(7) 0.5076(5) 0.136(3) Uani 1 1 d U . . H2 H -0.0189 -0.2249 0.5389 0.163 Uiso 1 1 calc R . . C63 C 0.7117(9) 1.0052(9) 0.4339(6) 0.148(4) Uani 1 1 d . . . H63 H 0.7340 1.0119 0.4808 0.178 Uiso 1 1 calc R . . C68 C 1.4492(13) 0.1137(11) 0.4419(8) 0.216(6) Uani 1 1 d U . . H68A H 1.4749 0.0624 0.4643 0.323 Uiso 1 1 calc R . . H68B H 1.5003 0.1684 0.4600 0.323 Uiso 1 1 calc R . . H68C H 1.4402 0.0942 0.3942 0.323 Uiso 1 1 calc R . . C67 C 0.6321(9) 0.5991(8) 0.4269(6) 0.148(2) Uani 1 1 d U . . H67C H 0.6531 0.6288 0.4741 0.222 Uiso 1 1 calc R . . H67A H 0.6910 0.6065 0.4085 0.222 Uiso 1 1 calc R . . H67B H 0.6127 0.5323 0.4220 0.222 Uiso 1 1 calc R . . C62 C 0.6897(10) 1.0825(9) 0.4047(8) 0.158(5) Uani 1 1 d . . . H62 H 0.6996 1.1432 0.4319 0.190 Uiso 1 1 calc R . . C31 C 0.1630(11) -0.4326(9) 0.5301(6) 0.171(4) Uani 1 1 d U . . H31A H 0.1443 -0.4681 0.4843 0.256 Uiso 1 1 calc R . . H31B H 0.1596 -0.4751 0.5602 0.256 Uiso 1 1 calc R . . H31C H 0.2346 -0.4027 0.5423 0.256 Uiso 1 1 calc R . . O15 O 0.7362(12) -0.0109(10) 0.0159(8) 0.291(6) Uani 1 1 d U . . O8 O 0.7765(7) 0.6027(6) 0.0945(4) 0.161(3) Uani 1 1 d . . . C36 C 1.2214(11) 0.2258(7) 0.4278(6) 0.155(4) Uani 1 1 d . . . H36 H 1.1922 0.1867 0.4503 0.186 Uiso 1 1 calc R . . O20 O 0.5345(18) 0.3701(14) 0.2107(6) 0.238(7) Uani 0.569(9) 1 d PDU A 2 O19 O 0.5945(14) 0.2813(6) 0.2911(11) 0.195(5) Uani 0.569(9) 1 d PDU A 2 O18 O 0.5021(11) 0.4339(13) 0.3107(9) 0.169(5) Uani 0.569(9) 1 d PDU A 2 O17 O 0.6709(12) 0.4335(13) 0.3085(9) 0.163(5) Uani 0.569(9) 1 d PDU A 2 O19' O 0.6009(18) 0.3439(15) 0.3456(6) 0.195(5) Uani 0.431(9) 1 d PD A 1 O20' O 0.560(2) 0.2859(11) 0.2358(11) 0.238(7) Uani 0.431(9) 1 d PD A 1 O18' O 0.4720(11) 0.4161(18) 0.2755(12) 0.169(5) Uani 0.431(9) 1 d PD A 1 O17' O 0.6536(18) 0.4395(17) 0.2787(11) 0.163(5) Uani 0.431(9) 1 d PD A 1 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 0.0558(4) 0.0604(4) 0.0732(4) 0.0222(3) 0.0269(3) 0.0156(3) Zn2 0.0749(5) 0.0620(4) 0.0854(5) 0.0176(4) 0.0247(4) 0.0092(3) Cl1 0.0811(10) 0.0819(9) 0.0875(10) 0.0144(8) 0.0300(8) 0.0195(7) Cl3 0.0745(9) 0.0748(9) 0.1153(12) 0.0268(9) 0.0292(9) -0.0009(7) Cl2 0.0620(8) 0.0889(10) 0.0979(11) 0.0130(8) 0.0187(8) 0.0084(7) Cl4 0.0874(13) 0.1434(19) 0.165(2) -0.0189(16) 0.0388(14) 0.0176(13) N4 0.070(3) 0.053(2) 0.081(3) 0.021(2) 0.032(2) 0.010(2) O4 0.092(3) 0.084(3) 0.099(3) 0.027(2) 0.040(3) 0.021(2) N3 0.054(2) 0.071(3) 0.070(3) 0.019(2) 0.020(2) 0.005(2) N1 0.055(2) 0.057(2) 0.067(2) 0.0110(19) 0.0237(19) 0.0042(18) N8 0.061(3) 0.064(3) 0.093(3) 0.016(2) 0.033(2) 0.006(2) O2 0.070(2) 0.093(3) 0.099(3) 0.045(2) 0.039(2) 0.032(2) N2 0.054(2) 0.052(2) 0.074(3) 0.0126(19) 0.021(2) 0.0076(17) N6 0.070(3) 0.059(2) 0.071(3) 0.015(2) 0.022(2) 0.009(2) O9 0.122(4) 0.114(4) 0.132(4) 0.005(3) 0.066(4) 0.011(3) N9 0.061(3) 0.072(3) 0.101(4) 0.005(3) 0.019(3) 0.006(2) C46 0.068(3) 0.065(3) 0.059(3) 0.010(2) 0.015(2) 0.005(3) N7 0.079(3) 0.061(2) 0.104(3) 0.028(2) 0.019(2) 0.011(2) C20 0.062(3) 0.061(3) 0.069(3) 0.012(2) 0.025(3) 0.005(2) C51 0.079(4) 0.055(3) 0.075(3) 0.008(3) 0.020(3) 0.007(3) O6 0.110(4) 0.115(4) 0.228(8) 0.011(5) 0.074(5) 0.002(3) C12 0.067(3) 0.059(3) 0.063(3) 0.006(2) 0.024(2) 0.000(2) C60 0.063(3) 0.067(4) 0.126(6) 0.001(4) 0.038(4) 0.001(3) C24 0.061(3) 0.093(4) 0.084(4) 0.025(3) 0.021(3) 0.002(3) C25 0.056(3) 0.061(3) 0.082(4) 0.013(3) 0.015(3) 0.005(2) C17 0.059(3) 0.060(3) 0.071(3) 0.007(2) 0.024(2) 0.007(2) C21 0.082(4) 0.061(3) 0.083(4) 0.011(3) 0.030(3) 0.001(3) C18 0.060(3) 0.064(3) 0.091(4) 0.013(3) 0.031(3) 0.015(2) C45 0.074(4) 0.081(4) 0.089(4) 0.028(3) 0.033(3) 0.016(3) C13 0.078(4) 0.070(3) 0.072(3) 0.021(3) 0.033(3) 0.015(3) C26 0.065(3) 0.052(3) 0.077(3) 0.017(2) 0.024(3) -0.001(2) C30 0.088(4) 0.060(3) 0.094(4) 0.025(3) 0.045(3) 0.017(3) C43 0.070(3) 0.084(4) 0.063(3) 0.014(3) 0.011(3) 0.017(3) C14 0.096(4) 0.074(4) 0.076(4) 0.020(3) 0.033(3) 0.014(3) C19 0.064(3) 0.057(3) 0.080(4) 0.021(3) 0.021(3) 0.009(2) C44 0.084(4) 0.075(4) 0.088(4) 0.025(3) 0.031(3) 0.018(3) C58 0.078(4) 0.070(4) 0.109(5) 0.020(3) 0.037(4) -0.002(3) C47 0.060(3) 0.077(3) 0.061(3) 0.009(3) 0.012(2) 0.004(3) O13 0.122(5) 0.189(6) 0.259(7) 0.149(6) 0.044(5) 0.016(4) C41 0.070(4) 0.096(4) 0.076(4) 0.027(3) 0.017(3) 0.018(3) C11 0.067(3) 0.075(3) 0.066(3) 0.009(3) 0.026(3) -0.002(3) N5 0.053(3) 0.093(3) 0.124(4) 0.004(3) 0.027(3) 0.021(2) C29 0.116(5) 0.059(3) 0.091(5) 0.011(3) 0.052(4) 0.008(3) C49 0.065(3) 0.086(4) 0.090(4) 0.022(3) 0.021(3) -0.002(3) C54 0.060(3) 0.090(3) 0.079(4) 0.014(3) 0.022(3) 0.006(2) C7 0.117(5) 0.082(4) 0.068(4) 0.019(3) 0.025(4) -0.010(4) C50 0.079(4) 0.077(4) 0.088(4) 0.025(3) 0.028(3) -0.005(3) C27 0.077(4) 0.072(4) 0.085(4) 0.018(3) 0.018(3) -0.007(3) C10 0.083(4) 0.088(4) 0.072(4) 0.015(3) 0.033(3) -0.009(3) C48 0.062(3) 0.093(4) 0.069(3) 0.015(3) 0.013(3) 0.009(3) N10 0.177(4) 0.094(4) 0.095(4) 0.019(3) 0.062(4) 0.019(4) C16 0.063(3) 0.078(4) 0.095(4) 0.014(3) 0.039(3) 0.011(3) C4 0.095(2) 0.092(2) 0.082(2) 0.0215(19) 0.0240(19) -0.0015(17) C9 0.096(4) 0.073(4) 0.066(3) 0.014(3) 0.027(3) -0.007(3) C15 0.072(4) 0.094(4) 0.087(4) 0.012(3) 0.040(3) 0.003(3) C59 0.072(4) 0.070(4) 0.142(7) 0.038(4) 0.037(4) 0.016(3) C32 0.070(4) 0.092(4) 0.091(4) 0.034(3) 0.036(3) 0.028(3) C35 0.153(5) 0.124(4) 0.134(5) 0.012(3) 0.019(4) 0.021(4) C8 0.115(5) 0.087(4) 0.071(4) 0.018(3) 0.030(4) -0.003(4) C38 0.083(4) 0.089(4) 0.076(4) 0.020(3) 0.012(3) 0.018(3) C52 0.099(5) 0.076(4) 0.125(6) 0.042(4) 0.057(4) 0.027(3) C42 0.074(4) 0.097(4) 0.070(4) 0.017(3) 0.015(3) 0.017(3) C28 0.113(6) 0.069(4) 0.080(4) -0.002(3) 0.036(4) -0.014(4) O7 0.203(8) 0.189(7) 0.230(9) 0.063(6) 0.074(7) 0.136(7) O12 0.141(6) 0.254(8) 0.248(8) -0.030(6) 0.104(6) -0.055(5) C22 0.091(5) 0.079(4) 0.105(5) 0.001(4) 0.032(4) -0.021(4) O5 0.204(8) 0.221(8) 0.105(5) -0.045(5) 0.042(5) -0.086(7) O1 0.197(5) 0.165(4) 0.160(4) 0.091(4) 0.054(4) 0.018(4) C5 0.131(6) 0.089(4) 0.079(4) 0.014(4) 0.043(4) 0.011(3) O11 0.161(6) 0.190(6) 0.122(5) -0.007(4) 0.013(4) 0.048(5) C65 0.103(5) 0.095(5) 0.117(6) 0.036(4) 0.046(5) 0.036(4) O14 0.146(6) 0.190(6) 0.211(7) 0.052(6) -0.002(5) -0.013(5) C57 0.102(5) 0.074(4) 0.127(7) 0.004(4) 0.026(5) -0.014(4) C6 0.154(8) 0.095(5) 0.085(5) 0.013(4) 0.026(5) 0.023(5) O16 0.156(6) 0.204(6) 0.249(7) 0.145(6) 0.082(5) 0.032(5) C40 0.107(6) 0.145(7) 0.114(6) 0.007(4) 0.029(4) 0.055(4) C56 0.089(5) 0.107(6) 0.103(5) -0.005(5) 0.022(4) -0.016(4) C34 0.069(4) 0.144(7) 0.135(6) -0.002(4) 0.043(4) 0.015(4) C3 0.125(7) 0.163(7) 0.153(8) 0.057(6) 0.065(7) 0.040(6) C39 0.099(5) 0.158(6) 0.095(5) 0.022(4) 0.026(4) 0.049(5) C53 0.108(3) 0.094(2) 0.101(2) 0.0244(18) 0.0207(18) -0.0003(18) C23 0.067(4) 0.113(6) 0.100(5) 0.014(4) 0.020(3) -0.011(4) C1 0.158(8) 0.127(6) 0.099(5) 0.042(4) 0.056(5) 0.011(4) C61 0.109(6) 0.079(5) 0.185(10) 0.000(6) 0.069(7) -0.001(4) C37 0.114(6) 0.111(6) 0.130(7) 0.060(5) 0.006(5) -0.002(5) C64 0.087(5) 0.117(6) 0.099(6) -0.005(5) 0.012(4) -0.001(4) C33 0.143(4) 0.139(3) 0.148(3) 0.038(2) 0.036(2) 0.019(2) C55 0.077(4) 0.098(5) 0.091(5) 0.021(4) 0.023(3) 0.003(3) C66 0.149(2) 0.152(3) 0.151(3) 0.0298(12) 0.0465(13) 0.0107(11) O3 0.175(5) 0.174(4) 0.193(5) 0.059(4) 0.034(4) 0.055(4) O10 0.239(8) 0.144(5) 0.214(7) 0.058(5) 0.085(6) 0.073(5) C2 0.138(3) 0.136(3) 0.136(3) 0.0320(12) 0.0396(13) 0.0095(11) C63 0.149(9) 0.135(8) 0.130(8) -0.045(7) 0.041(7) -0.024(7) C68 0.197(7) 0.209(9) 0.212(10) -0.002(7) 0.034(7) 0.090(7) C67 0.149(2) 0.148(3) 0.147(3) 0.0302(12) 0.0420(12) 0.0123(11) C62 0.154(10) 0.117(8) 0.182(12) -0.054(9) 0.070(9) -0.034(7) C31 0.208(9) 0.152(7) 0.155(8) 0.053(6) 0.037(7) 0.047(7) O15 0.285(10) 0.269(9) 0.298(10) -0.028(8) 0.101(8) 0.070(8) O8 0.193(7) 0.186(7) 0.143(5) 0.075(5) 0.085(5) 0.021(5) C36 0.174(11) 0.118(7) 0.154(9) 0.056(7) -0.002(8) -0.008(7) O20 0.269(11) 0.195(10) 0.218(10) 0.023(8) 0.030(8) 0.031(9) O19 0.197(9) 0.164(9) 0.214(10) 0.060(7) 0.032(8) 0.021(7) O18 0.110(7) 0.210(8) 0.182(11) 0.013(8) 0.047(7) 0.037(6) O17 0.128(6) 0.194(7) 0.166(11) 0.002(7) 0.062(7) -0.001(5) O19' 0.197(9) 0.164(9) 0.214(10) 0.060(7) 0.032(8) 0.021(7) O20' 0.269(11) 0.195(10) 0.218(10) 0.023(8) 0.030(8) 0.031(9) O18' 0.110(7) 0.210(8) 0.182(11) 0.013(8) 0.047(7) 0.037(6) O17' 0.128(6) 0.194(7) 0.166(11) 0.002(7) 0.062(7) -0.001(5) _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 2.015(4) . ? Zn1 N4 2.068(5) . ? Zn1 N1 2.074(4) . ? Zn1 N3 2.091(4) . ? Zn1 N2 2.187(4) . ? Zn2 O4 2.038(4) . ? Zn2 N8 2.046(5) . ? Zn2 N6 2.065(5) . ? Zn2 N9 2.094(5) . ? Zn2 N7 2.193(5) . ? Cl1 O5 1.334(6) . ? Cl1 O8 1.368(6) . ? Cl1 O7 1.393(7) . ? Cl1 O6 1.420(6) . ? Cl3 O16 1.338(7) . ? Cl3 O14 1.345(8) . ? Cl3 O13 1.348(6) . ? Cl3 O15 1.379(12) . ? Cl2 O12 1.301(8) . ? Cl2 O10 1.384(8) . ? Cl2 O11 1.388(7) . ? Cl2 O9 1.427(5) . ? Cl4 O19 1.408(4) . ? Cl4 O18' 1.408(4) . ? Cl4 O18 1.409(4) . ? Cl4 O19' 1.409(4) . ? Cl4 O17' 1.431(9) . ? Cl4 O17 1.435(9) . ? Cl4 O20' 1.442(9) . ? Cl4 O20 1.451(10) . ? N4 C26 1.328(7) . ? N4 C30 1.349(7) . ? O4 C65 1.220(8) . ? N3 C20 1.333(7) . ? N3 C24 1.340(7) . ? N1 C17 1.316(6) . ? N1 C12 1.371(6) . ? N8 C54 1.331(7) . ? N8 C58 1.346(7) . ? O2 C32 1.244(7) . ? N2 C25 1.463(7) . ? N2 C18 1.463(7) . ? N2 C19 1.472(6) . ? N6 C51 1.319(7) . ? N6 C46 1.365(7) . ? N9 C60 1.324(8) . ? N9 C64 1.326(9) . ? C46 C45 1.406(8) . ? C46 C47 1.416(8) . ? N7 C53 1.456(9) . ? N7 C52 1.461(8) . ? N7 C59 1.466(8) . ? C20 C21 1.387(7) . ? C20 C19 1.509(7) . ? C51 C50 1.395(8) . ? C51 C52 1.503(8) . ? C12 C13 1.397(7) . ? C12 C11 1.425(7) . ? C60 C61 1.412(11) . ? C60 C59 1.490(10) . ? C24 C23 1.388(9) . ? C24 H24 0.9300 . ? C25 C26 1.511(7) . ? C25 H25B 0.9700 . ? C25 H25A 0.9700 . ? C17 C16 1.398(8) . ? C17 C18 1.512(8) . ? C21 C22 1.381(9) . ? C21 H21 0.9300 . ? C18 H18B 0.9700 . ? C18 H18A 0.9700 . ? C45 C44 1.365(8) . ? C45 H45 0.9300 . ? C13 C14 1.364(8) . ? C13 H13 0.9300 . ? C26 C27 1.395(8) . ? C30 C29 1.358(9) . ? C30 H30 0.9300 . ? C43 C48 1.357(8) . ? C43 C44 1.420(9) . ? C43 C42 1.437(8) . ? C14 C9 1.417(9) . ? C14 H14 0.9300 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C44 H44 0.9300 . ? C58 C57 1.360(10) . ? C58 H58 0.9300 . ? C47 C48 1.401(8) . ? C47 C49 1.410(8) . ? C41 C42 1.184(8) . ? C41 C38 1.443(9) . ? C11 C15 1.393(8) . ? C11 C10 1.415(8) . ? N5 C32 1.263(7) . ? N5 C34 1.450(9) . ? N5 C33 1.451(11) . ? C29 C28 1.367(10) . ? C29 H29 0.9300 . ? C49 C50 1.348(9) . ? C49 H49 0.9300 . ? C54 C55 1.370(9) . ? C54 C53 1.510(9) . ? C7 C8 1.190(9) . ? C7 C4 1.425(9) . ? C50 H50 0.9300 . ? C27 C28 1.366(9) . ? C27 H27 0.9300 . ? C10 C9 1.360(9) . ? C10 H10 0.9300 . ? C48 H48 0.9300 . ? N10 C65 1.295(9) . ? N10 C67 1.434(12) . ? N10 C66 1.469(12) . ? C16 C15 1.342(9) . ? C16 H16 0.9300 . ? C4 C5 1.346(10) . ? C4 C3 1.381(11) . ? C9 C8 1.435(9) . ? C15 H15 0.9300 . ? C59 H59B 0.9700 . ? C59 H59A 0.9700 . ? C32 H32 0.9300 . ? C35 C36 1.287(16) . ? C35 C40 1.372(15) . ? C35 O3 1.462(13) . ? C38 C39 1.359(10) . ? C38 C37 1.370(10) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C28 H28 0.9300 . ? C22 C23 1.365(10) . ? C22 H22 0.9300 . ? O1 C31 1.384(13) . ? O1 C1 1.404(10) . ? C5 C6 1.400(10) . ? C5 H5 0.9300 . ? C65 H65 0.9300 . ? C57 C56 1.372(11) . ? C57 H57 0.9300 . ? C6 C1 1.361(12) . ? C6 H6 0.9300 . ? C40 C39 1.443(12) . ? C40 H40 0.9300 . ? C56 C55 1.374(10) . ? C56 H56 0.9300 . ? C34 H34A 0.9600 . ? C34 H34C 0.9600 . ? C34 H34B 0.9600 . ? C3 C2 1.392(13) . ? C3 H3 0.9300 . ? C39 H39 0.9300 . ? C53 H53B 0.9700 . ? C53 H53A 0.9700 . ? C23 H23 0.9300 . ? C1 C2 1.365(13) . ? C61 C62 1.339(16) . ? C61 H61 0.9300 . ? C37 C36 1.380(13) . ? C37 H37 0.9300 . ? C64 C63 1.373(12) . ? C64 H64 0.9300 . ? C33 H33B 0.9600 . ? C33 H33A 0.9600 . ? C33 H33C 0.9600 . ? C55 H55 0.9300 . ? C66 H66C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? O3 C68 1.274(15) . ? C2 H2 0.9300 . ? C63 C62 1.357(17) . ? C63 H63 0.9300 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C67 H67C 0.9600 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C62 H62 0.9300 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C36 H36 0.9300 . ? 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 N4 96.66(18) . . ? O2 Zn1 N1 111.80(16) . . ? N4 Zn1 N1 113.84(16) . . ? O2 Zn1 N3 94.51(17) . . ? N4 Zn1 N3 126.64(16) . . ? N1 Zn1 N3 109.67(16) . . ? O2 Zn1 N2 167.34(16) . . ? N4 Zn1 N2 79.67(16) . . ? N1 Zn1 N2 80.63(16) . . ? N3 Zn1 N2 78.42(16) . . ? O4 Zn2 N8 100.20(19) . . ? O4 Zn2 N6 110.87(18) . . ? N8 Zn2 N6 101.33(18) . . ? O4 Zn2 N9 92.5(2) . . ? N8 Zn2 N9 145.57(19) . . ? N6 Zn2 N9 103.72(18) . . ? O4 Zn2 N7 165.35(19) . . ? N8 Zn2 N7 80.94(19) . . ? N6 Zn2 N7 82.99(18) . . ? N9 Zn2 N7 79.1(2) . . ? O5 Cl1 O8 114.1(5) . . ? O5 Cl1 O7 113.9(6) . . ? O8 Cl1 O7 108.5(5) . . ? O5 Cl1 O6 106.0(5) . . ? O8 Cl1 O6 109.1(5) . . ? O7 Cl1 O6 104.7(5) . . ? O16 Cl3 O14 126.6(6) . . ? O16 Cl3 O13 110.7(5) . . ? O14 Cl3 O13 113.8(5) . . ? O16 Cl3 O15 97.2(8) . . ? O14 Cl3 O15 94.6(8) . . ? O13 Cl3 O15 109.5(8) . . ? O12 Cl2 O10 113.3(7) . . ? O12 Cl2 O11 109.7(7) . . ? O10 Cl2 O11 105.3(6) . . ? O12 Cl2 O9 110.6(5) . . ? O10 Cl2 O9 109.2(5) . . ? O11 Cl2 O9 108.5(4) . . ? O19 Cl4 O18' 128.5(15) . . ? O19 Cl4 O18 128.4(13) . . ? O18' Cl4 O18 29.8(11) . . ? O19 Cl4 O19' 54.7(10) . . ? O18' Cl4 O19' 109.4(15) . . ? O18 Cl4 O19' 86.6(13) . . ? O19 Cl4 O17' 119.4(16) . . ? O18' Cl4 O17' 112.1(18) . . ? O18 Cl4 O17' 105.0(15) . . ? O19' Cl4 O17' 111.1(11) . . ? O19 Cl4 O17 107.4(10) . . ? O18' Cl4 O17 121.0(15) . . ? O18 Cl4 O17 101.8(12) . . ? O19' Cl4 O17 86.1(12) . . ? O17' Cl4 O17 25.2(13) . . ? O19 Cl4 O20' 46.9(10) . . ? O18' Cl4 O20' 110.9(11) . . ? O18 Cl4 O20' 136.3(13) . . ? O19' Cl4 O20' 101.2(10) . . ? O17' Cl4 O20' 111.6(12) . . ? O17 Cl4 O20' 121.5(15) . . ? O19 Cl4 O20 105.1(11) . . ? O18' Cl4 O20 78.1(13) . . ? O18 Cl4 O20 105.8(12) . . ? O19' Cl4 O20 159.2(11) . . ? O17' Cl4 O20 82.2(13) . . ? O17 Cl4 O20 107.0(12) . . ? O20' Cl4 O20 58.3(11) . . ? C26 N4 C30 118.1(5) . . ? C26 N4 Zn1 116.1(4) . . ? C30 N4 Zn1 125.8(4) . . ? C65 O4 Zn2 128.6(5) . . ? C20 N3 C24 119.2(5) . . ? C20 N3 Zn1 115.0(3) . . ? C24 N3 Zn1 125.8(4) . . ? C17 N1 C12 119.5(4) . . ? C17 N1 Zn1 114.0(3) . . ? C12 N1 Zn1 126.4(3) . . ? C54 N8 C58 118.1(6) . . ? C54 N8 Zn2 117.0(4) . . ? C58 N8 Zn2 124.9(5) . . ? C32 O2 Zn1 125.0(4) . . ? C25 N2 C18 112.5(4) . . ? C25 N2 C19 113.1(4) . . ? C18 N2 C19 113.0(4) . . ? C25 N2 Zn1 107.7(3) . . ? C18 N2 Zn1 105.1(3) . . ? C19 N2 Zn1 104.8(3) . . ? C51 N6 C46 119.4(5) . . ? C51 N6 Zn2 112.7(4) . . ? C46 N6 Zn2 127.9(4) . . ? C60 N9 C64 119.9(6) . . ? C60 N9 Zn2 114.5(5) . . ? C64 N9 Zn2 125.5(5) . . ? N6 C46 C45 120.2(5) . . ? N6 C46 C47 121.0(5) . . ? C45 C46 C47 118.7(5) . . ? C53 N7 C52 111.7(6) . . ? C53 N7 C59 114.0(6) . . ? C52 N7 C59 111.1(5) . . ? C53 N7 Zn2 109.0(4) . . ? C52 N7 Zn2 105.2(4) . . ? C59 N7 Zn2 105.2(4) . . ? N3 C20 C21 122.2(5) . . ? N3 C20 C19 116.1(4) . . ? C21 C20 C19 121.7(5) . . ? N6 C51 C50 122.2(5) . . ? N6 C51 C52 120.2(5) . . ? C50 C51 C52 117.6(5) . . ? N1 C12 C13 120.8(5) . . ? N1 C12 C11 120.4(5) . . ? C13 C12 C11 118.9(5) . . ? N9 C60 C61 120.1(8) . . ? N9 C60 C59 117.3(5) . . ? C61 C60 C59 122.5(8) . . ? N3 C24 C23 121.7(6) . . ? N3 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? N2 C25 C26 112.2(4) . . ? N2 C25 H25B 109.2 . . ? C26 C25 H25B 109.2 . . ? N2 C25 H25A 109.2 . . ? C26 C25 H25A 109.2 . . ? H25B C25 H25A 107.9 . . ? N1 C17 C16 122.5(5) . . ? N1 C17 C18 117.9(4) . . ? C16 C17 C18 119.6(5) . . ? C22 C21 C20 118.0(6) . . ? C22 C21 H21 121.0 . . ? C20 C21 H21 121.0 . . ? N2 C18 C17 111.8(4) . . ? N2 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? N2 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? H18B C18 H18A 107.9 . . ? C44 C45 C46 120.6(6) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C14 C13 C12 121.2(5) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? N4 C26 C27 121.3(5) . . ? N4 C26 C25 117.3(5) . . ? C27 C26 C25 121.3(5) . . ? N4 C30 C29 123.2(6) . . ? N4 C30 H30 118.4 . . ? C29 C30 H30 118.4 . . ? C48 C43 C44 118.7(5) . . ? C48 C43 C42 122.8(6) . . ? C44 C43 C42 118.5(6) . . ? C13 C14 C9 120.7(6) . . ? C13 C14 H14 119.6 . . ? C9 C14 H14 119.6 . . ? N2 C19 C20 110.1(4) . . ? N2 C19 H19A 109.6 . . ? C20 C19 H19A 109.6 . . ? N2 C19 H19B 109.6 . . ? C20 C19 H19B 109.6 . . ? H19A C19 H19B 108.2 . . ? C45 C44 C43 120.9(6) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? N8 C58 C57 122.4(7) . . ? N8 C58 H58 118.8 . . ? C57 C58 H58 118.8 . . ? C48 C47 C49 123.4(6) . . ? C48 C47 C46 119.1(5) . . ? C49 C47 C46 117.6(5) . . ? C42 C41 C38 176.2(7) . . ? C15 C11 C10 123.9(5) . . ? C15 C11 C12 117.6(5) . . ? C10 C11 C12 118.5(5) . . ? C32 N5 C34 123.9(7) . . ? C32 N5 C33 118.4(7) . . ? C34 N5 C33 117.7(7) . . ? C30 C29 C28 118.7(6) . . ? C30 C29 H29 120.7 . . ? C28 C29 H29 120.7 . . ? C50 C49 C47 119.6(6) . . ? C50 C49 H49 120.2 . . ? C47 C49 H49 120.2 . . ? N8 C54 C55 122.6(6) . . ? N8 C54 C53 117.7(6) . . ? C55 C54 C53 119.6(6) . . ? C8 C7 C4 178.6(8) . . ? C49 C50 C51 120.1(6) . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C28 C27 C26 119.3(6) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C9 C10 C11 121.7(5) . . ? C9 C10 H10 119.1 . . ? C11 C10 H10 119.1 . . ? C43 C48 C47 122.0(6) . . ? C43 C48 H48 119.0 . . ? C47 C48 H48 119.0 . . ? C65 N10 C67 121.2(9) . . ? C65 N10 C66 121.9(9) . . ? C67 N10 C66 116.6(8) . . ? C15 C16 C17 119.4(5) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C5 C4 C3 118.8(7) . . ? C5 C4 C7 122.4(7) . . ? C3 C4 C7 118.8(8) . . ? C10 C9 C14 119.1(6) . . ? C10 C9 C8 121.7(6) . . ? C14 C9 C8 119.3(6) . . ? C16 C15 C11 120.7(5) . . ? C16 C15 H15 119.6 . . ? C11 C15 H15 119.6 . . ? N7 C59 C60 111.6(5) . . ? N7 C59 H59B 109.3 . . ? C60 C59 H59B 109.3 . . ? N7 C59 H59A 109.3 . . ? C60 C59 H59A 109.3 . . ? H59B C59 H59A 108.0 . . ? O2 C32 N5 125.7(6) . . ? O2 C32 H32 117.2 . . ? N5 C32 H32 117.2 . . ? C36 C35 C40 125.5(12) . . ? C36 C35 O3 108.4(12) . . ? C40 C35 O3 126.1(12) . . ? C7 C8 C9 177.2(8) . . ? C39 C38 C37 119.6(7) . . ? C39 C38 C41 122.1(7) . . ? C37 C38 C41 118.3(7) . . ? N7 C52 C51 115.8(5) . . ? N7 C52 H52A 108.3 . . ? C51 C52 H52A 108.3 . . ? N7 C52 H52B 108.3 . . ? C51 C52 H52B 108.3 . . ? H52A C52 H52B 107.4 . . ? C41 C42 C43 178.0(7) . . ? C27 C28 C29 119.4(6) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C23 C22 C21 120.2(6) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C31 O1 C1 118.0(9) . . ? C4 C5 C6 122.0(8) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? O4 C65 N10 125.3(8) . . ? O4 C65 H65 117.4 . . ? N10 C65 H65 117.4 . . ? C58 C57 C56 118.7(7) . . ? C58 C57 H57 120.6 . . ? C56 C57 H57 120.6 . . ? C1 C6 C5 117.7(8) . . ? C1 C6 H6 121.1 . . ? C5 C6 H6 121.1 . . ? C35 C40 C39 115.9(9) . . ? C35 C40 H40 122.0 . . ? C39 C40 H40 122.0 . . ? C57 C56 C55 119.7(7) . . ? C57 C56 H56 120.2 . . ? C55 C56 H56 120.2 . . ? N5 C34 H34A 109.5 . . ? N5 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? N5 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? H34C C34 H34B 109.5 . . ? C4 C3 C2 120.5(9) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C38 C39 C40 119.2(9) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? N7 C53 C54 115.3(6) . . ? N7 C53 H53B 108.5 . . ? C54 C53 H53B 108.5 . . ? N7 C53 H53A 108.5 . . ? C54 C53 H53A 108.5 . . ? H53B C53 H53A 107.5 . . ? C22 C23 C24 118.6(6) . . ? C22 C23 H23 120.7 . . ? C24 C23 H23 120.7 . . ? C6 C1 C2 121.8(9) . . ? C6 C1 O1 123.4(9) . . ? C2 C1 O1 114.5(9) . . ? C62 C61 C60 118.8(10) . . ? C62 C61 H61 120.6 . . ? C60 C61 H61 120.6 . . ? C38 C37 C36 121.5(10) . . ? C38 C37 H37 119.3 . . ? C36 C37 H37 119.3 . . ? N9 C64 C63 122.1(10) . . ? N9 C64 H64 118.9 . . ? C63 C64 H64 118.9 . . ? N5 C33 H33B 109.5 . . ? N5 C33 H33A 109.5 . . ? H33B C33 H33A 109.5 . . ? N5 C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? C54 C55 C56 118.3(7) . . ? C54 C55 H55 120.8 . . ? C56 C55 H55 120.8 . . ? N10 C66 H66C 109.5 . . ? N10 C66 H66A 109.5 . . ? H66C C66 H66A 109.5 . . ? N10 C66 H66B 109.5 . . ? H66C C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C68 O3 C35 112.9(13) . . ? C1 C2 C3 118.5(10) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C62 C63 C64 118.3(11) . . ? C62 C63 H63 120.9 . . ? C64 C63 H63 120.9 . . ? O3 C68 H68A 109.5 . . ? O3 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? O3 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? N10 C67 H67C 109.5 . . ? N10 C67 H67A 109.5 . . ? H67C C67 H67A 109.5 . . ? N10 C67 H67B 109.5 . . ? H67C C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C61 C62 C63 120.8(10) . . ? C61 C62 H62 119.6 . . ? C63 C62 H62 119.6 . . ? O1 C31 H31A 109.5 . . ? O1 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? O1 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C35 C36 C37 118.3(12) . . ? C35 C36 H36 120.8 . . ? C37 C36 H36 120.8 . . ? 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 O2 Zn1 N4 C26 -176.9(4) . . . . ? N1 Zn1 N4 C26 65.7(4) . . . . ? N3 Zn1 N4 C26 -76.2(4) . . . . ? N2 Zn1 N4 C26 -9.1(3) . . . . ? O2 Zn1 N4 C30 2.9(4) . . . . ? N1 Zn1 N4 C30 -114.5(4) . . . . ? N3 Zn1 N4 C30 103.6(4) . . . . ? N2 Zn1 N4 C30 170.7(4) . . . . ? N8 Zn2 O4 C65 -70.9(7) . . . . ? N6 Zn2 O4 C65 -177.3(6) . . . . ? N9 Zn2 O4 C65 77.0(7) . . . . ? N7 Zn2 O4 C65 22.2(12) . . . . ? O2 Zn1 N3 C20 153.7(4) . . . . ? N4 Zn1 N3 C20 51.9(4) . . . . ? N1 Zn1 N3 C20 -91.2(4) . . . . ? N2 Zn1 N3 C20 -15.7(4) . . . . ? O2 Zn1 N3 C24 -28.0(5) . . . . ? N4 Zn1 N3 C24 -129.7(5) . . . . ? N1 Zn1 N3 C24 87.1(5) . . . . ? N2 Zn1 N3 C24 162.6(5) . . . . ? O2 Zn1 N1 C17 167.6(4) . . . . ? N4 Zn1 N1 C17 -84.1(4) . . . . ? N3 Zn1 N1 C17 64.2(4) . . . . ? N2 Zn1 N1 C17 -9.9(4) . . . . ? O2 Zn1 N1 C12 -16.8(5) . . . . ? N4 Zn1 N1 C12 91.5(4) . . . . ? N3 Zn1 N1 C12 -120.2(4) . . . . ? N2 Zn1 N1 C12 165.7(4) . . . . ? O4 Zn2 N8 C54 162.1(4) . . . . ? N6 Zn2 N8 C54 -84.0(4) . . . . ? N9 Zn2 N8 C54 52.1(6) . . . . ? N7 Zn2 N8 C54 -3.1(4) . . . . ? O4 Zn2 N8 C58 -21.2(5) . . . . ? N6 Zn2 N8 C58 92.7(5) . . . . ? N9 Zn2 N8 C58 -131.2(5) . . . . ? N7 Zn2 N8 C58 173.6(5) . . . . ? N4 Zn1 O2 C32 74.6(5) . . . . ? N1 Zn1 O2 C32 -166.4(5) . . . . ? N3 Zn1 O2 C32 -53.1(5) . . . . ? N2 Zn1 O2 C32 2.3(11) . . . . ? O2 Zn1 N2 C25 94.8(8) . . . . ? N4 Zn1 N2 C25 20.7(3) . . . . ? N1 Zn1 N2 C25 -95.8(3) . . . . ? N3 Zn1 N2 C25 151.7(4) . . . . ? O2 Zn1 N2 C18 -145.1(7) . . . . ? N4 Zn1 N2 C18 140.8(3) . . . . ? N1 Zn1 N2 C18 24.3(3) . . . . ? N3 Zn1 N2 C18 -88.2(3) . . . . ? O2 Zn1 N2 C19 -25.8(9) . . . . ? N4 Zn1 N2 C19 -99.9(3) . . . . ? N1 Zn1 N2 C19 143.6(3) . . . . ? N3 Zn1 N2 C19 31.1(3) . . . . ? O4 Zn2 N6 C51 -166.4(4) . . . . ? N8 Zn2 N6 C51 87.9(4) . . . . ? N9 Zn2 N6 C51 -68.3(4) . . . . ? N7 Zn2 N6 C51 8.7(4) . . . . ? O4 Zn2 N6 C46 15.0(5) . . . . ? N8 Zn2 N6 C46 -90.7(5) . . . . ? N9 Zn2 N6 C46 113.1(5) . . . . ? N7 Zn2 N6 C46 -169.9(5) . . . . ? O4 Zn2 N9 C60 -156.0(4) . . . . ? N8 Zn2 N9 C60 -43.7(6) . . . . ? N6 Zn2 N9 C60 91.8(4) . . . . ? N7 Zn2 N9 C60 11.9(4) . . . . ? O4 Zn2 N9 C64 27.7(6) . . . . ? N8 Zn2 N9 C64 139.9(5) . . . . ? N6 Zn2 N9 C64 -84.5(6) . . . . ? N7 Zn2 N9 C64 -164.4(6) . . . . ? C51 N6 C46 C45 -175.5(5) . . . . ? Zn2 N6 C46 C45 3.0(8) . . . . ? C51 N6 C46 C47 2.9(8) . . . . ? Zn2 N6 C46 C47 -178.6(4) . . . . ? O4 Zn2 N7 C53 -93.0(9) . . . . ? N8 Zn2 N7 C53 2.7(5) . . . . ? N6 Zn2 N7 C53 105.4(5) . . . . ? N9 Zn2 N7 C53 -149.1(5) . . . . ? O4 Zn2 N7 C52 147.1(7) . . . . ? N8 Zn2 N7 C52 -117.3(4) . . . . ? N6 Zn2 N7 C52 -14.6(4) . . . . ? N9 Zn2 N7 C52 90.9(4) . . . . ? O4 Zn2 N7 C59 29.6(10) . . . . ? N8 Zn2 N7 C59 125.3(4) . . . . ? N6 Zn2 N7 C59 -132.0(4) . . . . ? N9 Zn2 N7 C59 -26.5(4) . . . . ? C24 N3 C20 C21 0.1(8) . . . . ? Zn1 N3 C20 C21 178.5(4) . . . . ? C24 N3 C20 C19 177.5(5) . . . . ? Zn1 N3 C20 C19 -4.0(6) . . . . ? C46 N6 C51 C50 -3.6(8) . . . . ? Zn2 N6 C51 C50 177.7(5) . . . . ? C46 N6 C51 C52 178.3(5) . . . . ? Zn2 N6 C51 C52 -0.4(7) . . . . ? C17 N1 C12 C13 -178.5(5) . . . . ? Zn1 N1 C12 C13 6.1(7) . . . . ? C17 N1 C12 C11 1.4(7) . . . . ? Zn1 N1 C12 C11 -174.0(4) . . . . ? C64 N9 C60 C61 0.0(9) . . . . ? Zn2 N9 C60 C61 -176.6(5) . . . . ? C64 N9 C60 C59 -177.1(6) . . . . ? Zn2 N9 C60 C59 6.3(7) . . . . ? C20 N3 C24 C23 -1.4(9) . . . . ? Zn1 N3 C24 C23 -179.7(5) . . . . ? C18 N2 C25 C26 -143.9(4) . . . . ? C19 N2 C25 C26 86.6(5) . . . . ? Zn1 N2 C25 C26 -28.7(5) . . . . ? C12 N1 C17 C16 -1.3(8) . . . . ? Zn1 N1 C17 C16 174.6(4) . . . . ? C12 N1 C17 C18 176.6(5) . . . . ? Zn1 N1 C17 C18 -7.5(6) . . . . ? N3 C20 C21 C22 1.2(9) . . . . ? C19 C20 C21 C22 -176.1(6) . . . . ? C25 N2 C18 C17 82.5(5) . . . . ? C19 N2 C18 C17 -148.0(4) . . . . ? Zn1 N2 C18 C17 -34.3(5) . . . . ? N1 C17 C18 N2 30.2(7) . . . . ? C16 C17 C18 N2 -151.8(5) . . . . ? N6 C46 C45 C44 179.8(5) . . . . ? C47 C46 C45 C44 1.3(9) . . . . ? N1 C12 C13 C14 179.8(5) . . . . ? C11 C12 C13 C14 0.0(8) . . . . ? C30 N4 C26 C27 -1.1(7) . . . . ? Zn1 N4 C26 C27 178.7(4) . . . . ? C30 N4 C26 C25 175.3(5) . . . . ? Zn1 N4 C26 C25 -4.8(6) . . . . ? N2 C25 C26 N4 23.8(7) . . . . ? N2 C25 C26 C27 -159.8(5) . . . . ? C26 N4 C30 C29 -0.5(8) . . . . ? Zn1 N4 C30 C29 179.7(4) . . . . ? C12 C13 C14 C9 0.3(9) . . . . ? C25 N2 C19 C20 -158.7(4) . . . . ? C18 N2 C19 C20 72.1(5) . . . . ? Zn1 N2 C19 C20 -41.8(5) . . . . ? N3 C20 C19 N2 32.6(6) . . . . ? C21 C20 C19 N2 -150.0(5) . . . . ? C46 C45 C44 C43 0.1(10) . . . . ? C48 C43 C44 C45 -0.8(9) . . . . ? C42 C43 C44 C45 -179.7(6) . . . . ? C54 N8 C58 C57 -2.9(9) . . . . ? Zn2 N8 C58 C57 -179.6(5) . . . . ? N6 C46 C47 C48 179.4(5) . . . . ? C45 C46 C47 C48 -2.1(8) . . . . ? N6 C46 C47 C49 -0.2(8) . . . . ? C45 C46 C47 C49 178.3(5) . . . . ? N1 C12 C11 C15 -1.2(8) . . . . ? C13 C12 C11 C15 178.7(5) . . . . ? N1 C12 C11 C10 179.6(5) . . . . ? C13 C12 C11 C10 -0.5(8) . . . . ? N4 C30 C29 C28 1.2(9) . . . . ? C48 C47 C49 C50 178.5(6) . . . . ? C46 C47 C49 C50 -1.9(9) . . . . ? C58 N8 C54 C55 4.3(8) . . . . ? Zn2 N8 C54 C55 -178.8(5) . . . . ? C58 N8 C54 C53 -174.2(6) . . . . ? Zn2 N8 C54 C53 2.8(7) . . . . ? C47 C49 C50 C51 1.4(10) . . . . ? N6 C51 C50 C49 1.4(10) . . . . ? C52 C51 C50 C49 179.6(6) . . . . ? N4 C26 C27 C28 2.0(8) . . . . ? C25 C26 C27 C28 -174.4(5) . . . . ? C15 C11 C10 C9 -178.2(6) . . . . ? C12 C11 C10 C9 0.8(9) . . . . ? C44 C43 C48 C47 -0.1(9) . . . . ? C42 C43 C48 C47 178.9(5) . . . . ? C49 C47 C48 C43 -178.9(6) . . . . ? C46 C47 C48 C43 1.5(9) . . . . ? N1 C17 C16 C15 1.0(9) . . . . ? C18 C17 C16 C15 -176.8(6) . . . . ? C8 C7 C4 C5 108(34) . . . . ? C8 C7 C4 C3 -71(35) . . . . ? C11 C10 C9 C14 -0.6(9) . . . . ? C11 C10 C9 C8 179.8(6) . . . . ? C13 C14 C9 C10 0.1(9) . . . . ? C13 C14 C9 C8 179.7(6) . . . . ? C17 C16 C15 C11 -0.9(9) . . . . ? C10 C11 C15 C16 -179.9(6) . . . . ? C12 C11 C15 C16 1.0(9) . . . . ? C53 N7 C59 C60 156.6(6) . . . . ? C52 N7 C59 C60 -76.1(7) . . . . ? Zn2 N7 C59 C60 37.2(6) . . . . ? N9 C60 C59 N7 -31.2(8) . . . . ? C61 C60 C59 N7 151.8(6) . . . . ? Zn1 O2 C32 N5 -176.6(5) . . . . ? C34 N5 C32 O2 179.0(7) . . . . ? C33 N5 C32 O2 0.4(11) . . . . ? C4 C7 C8 C9 -75(43) . . . . ? C10 C9 C8 C7 143(17) . . . . ? C14 C9 C8 C7 -37(17) . . . . ? C42 C41 C38 C39 172(11) . . . . ? C42 C41 C38 C37 -8(11) . . . . ? C53 N7 C52 C51 -99.7(7) . . . . ? C59 N7 C52 C51 131.8(6) . . . . ? Zn2 N7 C52 C51 18.5(7) . . . . ? N6 C51 C52 N7 -13.6(9) . . . . ? C50 C51 C52 N7 168.2(6) . . . . ? C38 C41 C42 C43 2(30) . . . . ? C48 C43 C42 C41 180(100) . . . . ? C44 C43 C42 C41 -1(22) . . . . ? C26 C27 C28 C29 -1.2(9) . . . . ? C30 C29 C28 C27 -0.3(9) . . . . ? C20 C21 C22 C23 -1.2(10) . . . . ? C3 C4 C5 C6 2.3(12) . . . . ? C7 C4 C5 C6 -176.9(7) . . . . ? Zn2 O4 C65 N10 -173.3(6) . . . . ? C67 N10 C65 O4 -4.1(13) . . . . ? C66 N10 C65 O4 -178.4(8) . . . . ? N8 C58 C57 C56 0.2(11) . . . . ? C4 C5 C6 C1 0.7(12) . . . . ? C36 C35 C40 C39 1.4(18) . . . . ? O3 C35 C40 C39 -177.4(9) . . . . ? C58 C57 C56 C55 1.3(12) . . . . ? C5 C4 C3 C2 0.5(14) . . . . ? C7 C4 C3 C2 179.7(9) . . . . ? C37 C38 C39 C40 -0.2(12) . . . . ? C41 C38 C39 C40 179.4(7) . . . . ? C35 C40 C39 C38 -0.4(13) . . . . ? C52 N7 C53 C54 113.7(7) . . . . ? C59 N7 C53 C54 -119.3(7) . . . . ? Zn2 N7 C53 C54 -2.1(8) . . . . ? N8 C54 C53 N7 -0.2(9) . . . . ? C55 C54 C53 N7 -178.7(6) . . . . ? C21 C22 C23 C24 0.0(11) . . . . ? N3 C24 C23 C22 1.4(10) . . . . ? C5 C6 C1 C2 -6.8(14) . . . . ? C5 C6 C1 O1 179.6(8) . . . . ? C31 O1 C1 C6 -3.7(15) . . . . ? C31 O1 C1 C2 -177.7(10) . . . . ? N9 C60 C61 C62 0.0(12) . . . . ? C59 C60 C61 C62 176.9(8) . . . . ? C39 C38 C37 C36 -0.1(13) . . . . ? C41 C38 C37 C36 -179.6(8) . . . . ? C60 N9 C64 C63 1.3(12) . . . . ? Zn2 N9 C64 C63 177.4(7) . . . . ? N8 C54 C55 C56 -2.9(10) . . . . ? C53 C54 C55 C56 175.5(7) . . . . ? C57 C56 C55 C54 0.0(11) . . . . ? C36 C35 O3 C68 176.3(12) . . . . ? C40 C35 O3 C68 -4.7(18) . . . . ? C6 C1 C2 C3 9.5(16) . . . . ? O1 C1 C2 C3 -176.4(9) . . . . ? C4 C3 C2 C1 -6.3(16) . . . . ? N9 C64 C63 C62 -2.4(16) . . . . ? C60 C61 C62 C63 -1.2(17) . . . . ? C64 C63 C62 C61 2.3(18) . . . . ? C40 C35 C36 C37 -2(2) . . . . ? O3 C35 C36 C37 177.3(9) . . . . ? C38 C37 C36 C35 1.0(16) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 62.76 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.943 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.075