# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'J. Reek' 'Arjan W. Kleij' 'Martin Lutz' 'Anthony L. Spek' 'van Leeuwen,Piet W.N.M' _publ_contact_author_name 'Dr J. Reek' _publ_contact_author_address ; Van 't Hoff Institute for Molecular Sciences Nieuwe Achtergracht 166 Amsterdam 1018 WV NETHERLANDS ; _publ_contact_author_email REEK@SCIENCE.UVA.NL _publ_requested_journal 'Chemical Communications' _publ_section_title ; Encapsulated Transition Metal Catalysts Comprising Peripheral Zn(II)salen Building Blocks: Template-Controlled Reactivity and Selectivity in Hydroformylation Catalysis ; data_s3153a _database_code_depnum_ccdc_archive 'CCDC 251478' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C99 H96 Cl6 N9 O6 P Zn3, 5(C2 H3 N)' _chemical_formula_sum 'C109 H111 Cl6 N14 O6 P Zn3' _chemical_formula_weight 2152.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4818(3) _cell_length_b 17.0579(3) _cell_length_c 23.2334(4) _cell_angle_alpha 78.2385(6) _cell_angle_beta 87.6536(6) _cell_angle_gamma 71.2122(9) _cell_volume 5317.55(17) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 177289 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 23.26 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2236 _exptl_absorpt_coefficient_mu 0.897 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57108 _diffrn_reflns_av_R_equivalents 0.0821 _diffrn_reflns_av_sigmaI/netI 0.0777 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 23.24 _reflns_number_total 15149 _reflns_number_gt 9394 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement HKL2000 _computing_data_reduction 'HKL2000, SortAV' _computing_structure_solution 'SIR-97 (Beurskens et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15149 _refine_ls_number_parameters 1270 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0958 _refine_ls_wR_factor_gt 0.0794 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.86901(3) 0.36445(3) 0.58950(2) 0.03215(13) Uani 1 1 d . . . Cl11 Cl 0.89267(8) 0.59261(7) 0.31100(5) 0.0547(3) Uani 1 1 d . . . Cl12 Cl 0.98956(7) 0.40234(7) 0.29772(5) 0.0489(3) Uani 1 1 d . . . O11 O 0.85155(18) 0.42227(16) 0.65517(11) 0.0382(7) Uani 1 1 d . . . O12 O 0.90708(18) 0.24817(16) 0.63541(11) 0.0393(7) Uani 1 1 d . . . N11 N 0.8714(2) 0.47673(19) 0.53322(13) 0.0292(8) Uani 1 1 d . . . N12 N 0.9553(2) 0.31867(19) 0.52242(13) 0.0304(8) Uani 1 1 d . . . C11 C 0.8178(3) 0.5024(3) 0.65582(17) 0.0335(10) Uani 1 1 d . . . C12 C 0.7855(3) 0.5281(2) 0.71089(18) 0.0335(10) Uani 1 1 d . . . C13 C 0.7481(3) 0.6129(3) 0.71027(19) 0.0417(11) Uani 1 1 d . . . H13 H 0.7264 0.6301 0.7463 0.050 Uiso 1 1 calc R . . C14 C 0.7398(3) 0.6759(3) 0.6597(2) 0.0428(11) Uani 1 1 d . . . H14 H 0.7117 0.7338 0.6616 0.051 Uiso 1 1 calc R . . C15 C 0.7723(3) 0.6535(2) 0.60792(18) 0.0365(11) Uani 1 1 d . . . H15 H 0.7686 0.6961 0.5738 0.044 Uiso 1 1 calc R . . C16 C 0.8119(3) 0.5669(2) 0.60426(18) 0.0322(10) Uani 1 1 d . . . C17 C 0.8437(2) 0.5503(3) 0.54760(17) 0.0329(10) Uani 1 1 d . . . H17 H 0.8446 0.5973 0.5178 0.039 Uiso 1 1 calc R . . C18 C 0.9012(2) 0.4652(2) 0.47598(17) 0.0305(10) Uani 1 1 d . . . C19 C 0.8858(3) 0.5300(2) 0.42604(17) 0.0338(10) Uani 1 1 d . . . H19 H 0.8559 0.5872 0.4295 0.041 Uiso 1 1 calc R . . C110 C 0.9141(3) 0.5108(3) 0.37194(18) 0.0372(11) Uani 1 1 d . . . C111 C 0.9573(3) 0.4274(3) 0.36626(17) 0.0353(10) Uani 1 1 d . . . C112 C 0.9729(3) 0.3629(2) 0.41519(18) 0.0333(10) Uani 1 1 d . . . H112 H 1.0019 0.3059 0.4110 0.040 Uiso 1 1 calc R . . C113 C 0.9467(2) 0.3805(2) 0.47031(17) 0.0294(10) Uani 1 1 d . . . C114 C 1.0226(3) 0.2451(2) 0.52939(17) 0.0333(10) Uani 1 1 d . . . H114 H 1.0668 0.2358 0.4982 0.040 Uiso 1 1 calc R . . C115 C 1.0370(3) 0.1771(2) 0.57857(18) 0.0325(10) Uani 1 1 d . . . C116 C 1.1132(3) 0.1014(2) 0.57499(18) 0.0355(10) Uani 1 1 d . . . H116 H 1.1528 0.0994 0.5413 0.043 Uiso 1 1 calc R . . C117 C 1.1307(3) 0.0318(3) 0.61888(19) 0.0434(11) Uani 1 1 d . . . H117 H 1.1810 -0.0190 0.6156 0.052 Uiso 1 1 calc R . . C118 C 1.0735(3) 0.0359(3) 0.66898(19) 0.0446(12) Uani 1 1 d . . . H118 H 1.0860 -0.0133 0.6992 0.054 Uiso 1 1 calc R . . C119 C 0.9999(3) 0.1077(2) 0.67667(18) 0.0372(11) Uani 1 1 d . . . C120 C 0.9786(3) 0.1811(2) 0.62953(18) 0.0340(10) Uani 1 1 d . . . C121 C 0.7911(3) 0.4618(2) 0.76705(17) 0.0378(11) Uani 1 1 d . . . C122 C 0.7278(3) 0.4067(3) 0.76032(19) 0.0558(13) Uani 1 1 d . . . H12A H 0.6599 0.4427 0.7519 0.084 Uiso 1 1 calc R . . H12B H 0.7316 0.3652 0.7969 0.084 Uiso 1 1 calc R . . H12C H 0.7517 0.3773 0.7279 0.084 Uiso 1 1 calc R . . C123 C 0.7569(3) 0.5016(3) 0.82096(18) 0.0527(13) Uani 1 1 d . . . H12D H 0.7956 0.5378 0.8256 0.079 Uiso 1 1 calc R . . H12E H 0.7656 0.4568 0.8562 0.079 Uiso 1 1 calc R . . H12F H 0.6878 0.5356 0.8155 0.079 Uiso 1 1 calc R . . C124 C 0.8987(3) 0.4048(2) 0.78108(17) 0.0444(11) Uani 1 1 d . . . H12G H 0.9236 0.3759 0.7485 0.067 Uiso 1 1 calc R . . H12H H 0.9018 0.3627 0.8173 0.067 Uiso 1 1 calc R . . H12I H 0.9385 0.4397 0.7863 0.067 Uiso 1 1 calc R . . C125 C 0.9459(3) 0.1116(3) 0.73465(18) 0.0466(12) Uani 1 1 d . . . C126 C 0.9806(3) 0.0265(3) 0.77950(19) 0.0660(15) Uani 1 1 d . . . H12J H 0.9478 0.0331 0.8168 0.099 Uiso 1 1 calc R . . H12K H 1.0513 0.0096 0.7860 0.099 Uiso 1 1 calc R . . H12L H 0.9646 -0.0170 0.7641 0.099 Uiso 1 1 calc R . . C127 C 0.8350(3) 0.1337(3) 0.72644(19) 0.0612(14) Uani 1 1 d . . . H12M H 0.8091 0.1890 0.7001 0.092 Uiso 1 1 calc R . . H12N H 0.8042 0.1355 0.7647 0.092 Uiso 1 1 calc R . . H12O H 0.8212 0.0906 0.7092 0.092 Uiso 1 1 calc R . . C128 C 0.9659(3) 0.1792(3) 0.76276(19) 0.0552(13) Uani 1 1 d . . . H12P H 0.9391 0.2348 0.7370 0.083 Uiso 1 1 calc R . . H12Q H 1.0364 0.1660 0.7681 0.083 Uiso 1 1 calc R . . H12R H 0.9348 0.1797 0.8010 0.083 Uiso 1 1 calc R . . Zn2 Zn 0.18605(3) 0.79126(3) 0.656857(19) 0.03028(13) Uani 1 1 d . . . Cl21 Cl -0.29481(7) 0.85020(7) 0.73641(5) 0.0515(3) Uani 1 1 d . . . Cl22 Cl -0.30802(7) 0.90049(7) 0.59678(5) 0.0516(3) Uani 1 1 d . . . O21 O 0.27214(17) 0.78770(16) 0.72053(11) 0.0399(7) Uani 1 1 d . . . O22 O 0.26588(16) 0.83148(15) 0.59580(11) 0.0322(6) Uani 1 1 d . . . N21 N 0.0765(2) 0.79651(19) 0.71846(14) 0.0327(8) Uani 1 1 d . . . N22 N 0.0638(2) 0.84783(18) 0.60258(14) 0.0301(8) Uani 1 1 d . . . C21 C 0.2722(3) 0.7572(2) 0.77614(17) 0.0325(10) Uani 1 1 d . . . C22 C 0.3600(3) 0.7355(2) 0.81101(17) 0.0321(10) Uani 1 1 d . . . C23 C 0.3579(3) 0.7042(2) 0.86984(18) 0.0372(11) Uani 1 1 d . . . H23 H 0.4155 0.6908 0.8931 0.045 Uiso 1 1 calc R . . C24 C 0.2749(3) 0.6907(3) 0.89769(19) 0.0467(12) Uani 1 1 d . . . H24 H 0.2769 0.6681 0.9387 0.056 Uiso 1 1 calc R . . C25 C 0.1916(3) 0.7103(3) 0.86533(19) 0.0472(12) Uani 1 1 d . . . H25 H 0.1353 0.7012 0.8841 0.057 Uiso 1 1 calc R . . C26 C 0.1869(3) 0.7438(2) 0.80457(17) 0.0345(10) Uani 1 1 d . . . C27 C 0.0950(3) 0.7667(2) 0.77472(18) 0.0369(11) Uani 1 1 d . . . H27 H 0.0418 0.7596 0.7981 0.044 Uiso 1 1 calc R . . C28 C -0.0170(3) 0.8216(2) 0.69334(17) 0.0292(10) Uani 1 1 d . . . C29 C -0.1027(3) 0.8246(2) 0.72428(18) 0.0347(10) Uani 1 1 d . . . H29 H -0.0994 0.8097 0.7660 0.042 Uiso 1 1 calc R . . C210 C -0.1916(3) 0.8487(2) 0.69535(19) 0.0353(10) Uani 1 1 d . . . C211 C -0.1979(3) 0.8718(2) 0.63435(19) 0.0356(11) Uani 1 1 d . . . C212 C -0.1152(3) 0.8727(2) 0.60329(18) 0.0345(10) Uani 1 1 d . . . H212 H -0.1201 0.8899 0.5617 0.041 Uiso 1 1 calc R . . C213 C -0.0245(3) 0.8489(2) 0.63129(18) 0.0303(10) Uani 1 1 d . . . C214 C 0.0667(3) 0.8806(2) 0.54693(18) 0.0323(10) Uani 1 1 d . . . H214 H 0.0059 0.9050 0.5259 0.039 Uiso 1 1 calc R . . C215 C 0.1513(3) 0.8838(2) 0.51423(16) 0.0296(10) Uani 1 1 d . . . C216 C 0.1364(3) 0.9151(2) 0.45254(17) 0.0342(10) Uani 1 1 d . . . H216 H 0.0725 0.9327 0.4357 0.041 Uiso 1 1 calc R . . C217 C 0.2127(3) 0.9200(2) 0.41752(17) 0.0359(10) Uani 1 1 d . . . H217 H 0.2021 0.9398 0.3763 0.043 Uiso 1 1 calc R . . C218 C 0.3062(3) 0.8959(2) 0.44198(18) 0.0379(11) Uani 1 1 d . . . H218 H 0.3582 0.8996 0.4164 0.045 Uiso 1 1 calc R . . C219 C 0.3273(3) 0.8668(2) 0.50151(18) 0.0330(10) Uani 1 1 d . . . C220 C 0.2471(3) 0.8593(2) 0.53928(18) 0.0298(10) Uani 1 1 d . . . C221 C 0.4528(3) 0.7454(3) 0.78105(18) 0.0388(11) Uani 1 1 d . . . C222 C 0.4371(3) 0.8389(3) 0.75255(19) 0.0538(13) Uani 1 1 d . . . H22A H 0.3794 0.8605 0.7262 0.081 Uiso 1 1 calc R . . H22B H 0.4945 0.8434 0.7300 0.081 Uiso 1 1 calc R . . H22C H 0.4276 0.8722 0.7833 0.081 Uiso 1 1 calc R . . C223 C 0.4814(3) 0.6901(3) 0.73416(18) 0.0557(13) Uani 1 1 d . . . H22D H 0.4968 0.6304 0.7533 0.084 Uiso 1 1 calc R . . H22E H 0.5386 0.6991 0.7135 0.084 Uiso 1 1 calc R . . H22F H 0.4268 0.7057 0.7059 0.084 Uiso 1 1 calc R . . C224 C 0.5399(3) 0.7174(3) 0.82462(18) 0.0489(12) Uani 1 1 d . . . H22G H 0.5248 0.7524 0.8545 0.073 Uiso 1 1 calc R . . H22H H 0.5977 0.7240 0.8035 0.073 Uiso 1 1 calc R . . H22I H 0.5526 0.6580 0.8436 0.073 Uiso 1 1 calc R . . C225 C 0.4303(3) 0.8435(3) 0.52757(18) 0.0414(11) Uani 1 1 d . . . C226 C 0.4303(3) 0.8988(3) 0.57252(19) 0.0602(14) Uani 1 1 d . . . H22J H 0.4090 0.9585 0.5528 0.090 Uiso 1 1 calc R . . H22K H 0.4963 0.8833 0.5892 0.090 Uiso 1 1 calc R . . H22L H 0.3855 0.8898 0.6041 0.090 Uiso 1 1 calc R . . C227 C 0.5035(3) 0.8577(3) 0.48027(19) 0.0588(14) Uani 1 1 d . . . H22M H 0.5059 0.8228 0.4512 0.088 Uiso 1 1 calc R . . H22N H 0.5684 0.8421 0.4987 0.088 Uiso 1 1 calc R . . H22O H 0.4831 0.9175 0.4607 0.088 Uiso 1 1 calc R . . C228 C 0.4673(3) 0.7491(3) 0.55764(18) 0.0532(13) Uani 1 1 d . . . H22P H 0.4233 0.7379 0.5891 0.080 Uiso 1 1 calc R . . H22Q H 0.5331 0.7351 0.5743 0.080 Uiso 1 1 calc R . . H22R H 0.4689 0.7143 0.5286 0.080 Uiso 1 1 calc R . . Zn3 Zn 0.45330(3) 0.20215(3) 0.905943(19) 0.02840(13) Uani 1 1 d . . . Cl31 Cl 0.87562(7) 0.28897(6) 0.95224(5) 0.0421(3) Uani 1 1 d . . . Cl32 Cl 0.95249(7) 0.09854(6) 0.93568(5) 0.0429(3) Uani 1 1 d . . . O31 O 0.33171(16) 0.28643(15) 0.92021(11) 0.0354(7) Uani 1 1 d . . . O32 O 0.40416(16) 0.10967(15) 0.89717(11) 0.0325(7) Uani 1 1 d . . . N31 N 0.5275(2) 0.27142(18) 0.94082(13) 0.0282(8) Uani 1 1 d . . . N32 N 0.5908(2) 0.11469(18) 0.92545(13) 0.0263(7) Uani 1 1 d . . . C31 C 0.3106(3) 0.3507(2) 0.94622(16) 0.0294(10) Uani 1 1 d . . . C32 C 0.2105(3) 0.4037(2) 0.94715(17) 0.0358(10) Uani 1 1 d . . . C33 C 0.1904(3) 0.4696(3) 0.97665(18) 0.0441(12) Uani 1 1 d . . . H33 H 0.1247 0.5052 0.9767 0.053 Uiso 1 1 calc R . . C34 C 0.2614(3) 0.4872(3) 1.00654(19) 0.0463(12) Uani 1 1 d . . . H34 H 0.2435 0.5313 1.0281 0.056 Uiso 1 1 calc R . . C35 C 0.3568(3) 0.4394(2) 1.00403(17) 0.0381(11) Uani 1 1 d . . . H35 H 0.4059 0.4515 1.0232 0.046 Uiso 1 1 calc R . . C36 C 0.3836(3) 0.3720(2) 0.97320(16) 0.0289(10) Uani 1 1 d . . . C37 C 0.4867(3) 0.3304(2) 0.96979(16) 0.0306(10) Uani 1 1 d . . . H37 H 0.5288 0.3479 0.9908 0.037 Uiso 1 1 calc R . . C38 C 0.6299(3) 0.2350(2) 0.94127(16) 0.0280(9) Uani 1 1 d . . . C39 C 0.6955(3) 0.2772(2) 0.94588(15) 0.0308(10) Uani 1 1 d . . . H39 H 0.6727 0.3347 0.9497 0.037 Uiso 1 1 calc R . . C310 C 0.7947(3) 0.2351(2) 0.94484(16) 0.0305(10) Uani 1 1 d . . . C311 C 0.8284(3) 0.1522(2) 0.93745(16) 0.0301(10) Uani 1 1 d . . . C312 C 0.7636(3) 0.1100(2) 0.93066(16) 0.0328(10) Uani 1 1 d . . . H312 H 0.7872 0.0535 0.9247 0.039 Uiso 1 1 calc R . . C313 C 0.6630(3) 0.1510(2) 0.93259(16) 0.0262(9) Uani 1 1 d . . . C314 C 0.6080(3) 0.0333(2) 0.93911(15) 0.0287(10) Uani 1 1 d . . . H314 H 0.6711 0.0003 0.9552 0.034 Uiso 1 1 calc R . . C315 C 0.5428(3) -0.0118(2) 0.93269(15) 0.0268(9) Uani 1 1 d . . . C316 C 0.5825(3) -0.1006(2) 0.94747(15) 0.0290(10) Uani 1 1 d . . . H316 H 0.6482 -0.1257 0.9617 0.035 Uiso 1 1 calc R . . C317 C 0.5288(3) -0.1506(2) 0.94179(16) 0.0319(10) Uani 1 1 d . . . H317 H 0.5568 -0.2104 0.9509 0.038 Uiso 1 1 calc R . . C318 C 0.4314(3) -0.1128(2) 0.92234(16) 0.0334(10) Uani 1 1 d . . . H318 H 0.3943 -0.1487 0.9189 0.040 Uiso 1 1 calc R . . C319 C 0.3860(3) -0.0268(2) 0.90785(16) 0.0298(10) Uani 1 1 d . . . C320 C 0.4434(3) 0.0278(2) 0.91190(16) 0.0287(9) Uani 1 1 d . . . C321 C 0.1308(3) 0.3867(3) 0.91521(19) 0.0453(12) Uani 1 1 d . . . C322 C 0.1257(3) 0.2984(3) 0.9405(2) 0.0707(16) Uani 1 1 d . . . H32A H 0.1044 0.2956 0.9813 0.106 Uiso 1 1 calc R . . H32B H 0.1904 0.2566 0.9396 0.106 Uiso 1 1 calc R . . H32C H 0.0791 0.2864 0.9171 0.106 Uiso 1 1 calc R . . C323 C 0.0288(3) 0.4496(3) 0.9220(2) 0.0682(15) Uani 1 1 d . . . H32D H 0.0119 0.4425 0.9636 0.102 Uiso 1 1 calc R . . H32E H -0.0197 0.4388 0.8993 0.102 Uiso 1 1 calc R . . H32F H 0.0295 0.5076 0.9076 0.102 Uiso 1 1 calc R . . C324 C 0.1520(3) 0.3966(3) 0.8494(2) 0.0845(19) Uani 1 1 d . . . H32G H 0.1047 0.3806 0.8292 0.127 Uiso 1 1 calc R . . H32H H 0.2181 0.3599 0.8439 0.127 Uiso 1 1 calc R . . H32I H 0.1467 0.4555 0.8329 0.127 Uiso 1 1 calc R . . C325 C 0.2797(3) 0.0111(2) 0.88542(18) 0.0380(11) Uani 1 1 d . . . C326 C 0.2304(3) -0.0576(2) 0.88735(19) 0.0494(12) Uani 1 1 d . . . H32J H 0.2652 -0.0965 0.8620 0.074 Uiso 1 1 calc R . . H32K H 0.1624 -0.0306 0.8734 0.074 Uiso 1 1 calc R . . H32L H 0.2323 -0.0890 0.9278 0.074 Uiso 1 1 calc R . . C327 C 0.2184(3) 0.0731(3) 0.9227(2) 0.0524(13) Uani 1 1 d . . . H32M H 0.2135 0.0421 0.9625 0.079 Uiso 1 1 calc R . . H32N H 0.1529 0.1010 0.9048 0.079 Uiso 1 1 calc R . . H32O H 0.2496 0.1157 0.9245 0.079 Uiso 1 1 calc R . . C328 C 0.2769(3) 0.0566(2) 0.82064(18) 0.0515(13) Uani 1 1 d . . . H32P H 0.3036 0.1031 0.8179 0.077 Uiso 1 1 calc R . . H32Q H 0.2092 0.0790 0.8055 0.077 Uiso 1 1 calc R . . H32R H 0.3159 0.0164 0.7973 0.077 Uiso 1 1 calc R . . P41 P 0.39912(7) 0.39080(6) 0.61918(5) 0.0309(3) Uani 1 1 d . . . N41 N 0.7186(2) 0.37838(19) 0.57732(13) 0.0287(8) Uani 1 1 d . . . N42 N 0.2358(2) 0.66383(18) 0.64474(14) 0.0292(8) Uani 1 1 d . . . N43 N 0.4528(2) 0.25303(17) 0.81450(13) 0.0293(8) Uani 1 1 d . . . C41 C 0.6868(3) 0.3121(2) 0.58356(16) 0.0331(10) Uani 1 1 d . . . H41 H 0.7327 0.2588 0.5809 0.040 Uiso 1 1 calc R . . C42 C 0.5906(3) 0.3168(2) 0.59370(16) 0.0310(10) Uani 1 1 d . . . H42 H 0.5713 0.2679 0.5971 0.037 Uiso 1 1 calc R . . C43 C 0.5222(3) 0.3938(2) 0.59884(15) 0.0283(9) Uani 1 1 d . . . C44 C 0.5541(3) 0.4635(2) 0.59075(16) 0.0323(10) Uani 1 1 d . . . H44 H 0.5096 0.5178 0.5924 0.039 Uiso 1 1 calc R . . C45 C 0.6518(3) 0.4529(2) 0.58026(16) 0.0341(10) Uani 1 1 d . . . H45 H 0.6727 0.5012 0.5748 0.041 Uiso 1 1 calc R . . C46 C 0.2636(3) 0.6463(2) 0.59220(17) 0.0344(10) Uani 1 1 d . . . H46 H 0.2494 0.6915 0.5589 0.041 Uiso 1 1 calc R . . C47 C 0.3123(3) 0.5652(2) 0.58375(17) 0.0359(10) Uani 1 1 d . . . H47 H 0.3292 0.5555 0.5453 0.043 Uiso 1 1 calc R . . C48 C 0.3363(2) 0.4985(2) 0.63156(17) 0.0269(9) Uani 1 1 d . . . C49 C 0.3042(3) 0.5163(2) 0.68585(17) 0.0340(10) Uani 1 1 d . . . H49 H 0.3160 0.4721 0.7197 0.041 Uiso 1 1 calc R . . C410 C 0.2544(3) 0.5994(2) 0.69045(17) 0.0344(10) Uani 1 1 d . . . H410 H 0.2326 0.6106 0.7280 0.041 Uiso 1 1 calc R . . C411 C 0.3782(3) 0.2545(2) 0.78185(17) 0.0320(10) Uani 1 1 d . . . H411 H 0.3333 0.2274 0.7998 0.038 Uiso 1 1 calc R . . C412 C 0.3634(3) 0.2934(2) 0.72351(17) 0.0306(10) Uani 1 1 d . . . H412 H 0.3096 0.2923 0.7020 0.037 Uiso 1 1 calc R . . C413 C 0.4267(3) 0.3342(2) 0.69605(16) 0.0281(10) Uani 1 1 d . . . C414 C 0.5052(3) 0.3324(2) 0.72963(17) 0.0351(10) Uani 1 1 d . . . H414 H 0.5511 0.3590 0.7126 0.042 Uiso 1 1 calc R . . C415 C 0.5154(3) 0.2914(2) 0.78817(18) 0.0394(11) Uani 1 1 d . . . H415 H 0.5692 0.2904 0.8107 0.047 Uiso 1 1 calc R . . N51 N 0.4572(3) 0.5173(3) 0.10751(19) 0.0676(13) Uani 1 1 d . . . C51 C 0.5273(4) 0.5072(3) 0.1311(2) 0.0505(13) Uani 1 1 d . . . C52 C 0.6201(4) 0.4950(3) 0.1604(2) 0.0701(15) Uani 1 1 d . . . H52A H 0.6740 0.4750 0.1345 0.105 Uiso 1 1 d . . . H52B H 0.6279 0.4530 0.1971 0.105 Uiso 1 1 d . . . H52C H 0.6204 0.5487 0.1691 0.105 Uiso 1 1 d . . . N61 N 0.5535(3) 0.1283(3) 0.68244(18) 0.0671(13) Uani 1 1 d . . . C61 C 0.5740(4) 0.0911(3) 0.7281(2) 0.0584(14) Uani 1 1 d . . . C62 C 0.5993(5) 0.0439(3) 0.7879(2) 0.120(3) Uani 1 1 d . . . H62A H 0.5839 0.0829 0.8150 0.180 Uiso 1 1 d . . . H62B H 0.6691 0.0119 0.7909 0.180 Uiso 1 1 d . . . H62C H 0.5617 0.0044 0.7978 0.180 Uiso 1 1 d . . . N71 N 0.0514(3) 0.3142(3) 0.1179(2) 0.0936(17) Uani 1 1 d . . . C71 C 0.1318(4) 0.3055(3) 0.1125(2) 0.0534(13) Uani 1 1 d . . . C72 C 0.2351(3) 0.2918(3) 0.1051(2) 0.0595(14) Uani 1 1 d . . . H72A H 0.2721 0.2362 0.1280 0.089 Uiso 1 1 d . . . H72B H 0.2528 0.3358 0.1188 0.089 Uiso 1 1 d . . . H72C H 0.2502 0.2941 0.0634 0.089 Uiso 1 1 d . . . N81 N 0.1904(3) 0.0862(3) 0.1275(2) 0.0819(15) Uani 1 1 d . . . C81 C 0.1159(4) 0.1076(3) 0.1069(2) 0.0535(14) Uani 1 1 d . . . C82 C 0.0187(4) 0.1337(3) 0.0807(2) 0.0811(17) Uani 1 1 d . . . H82A H 0.0133 0.0909 0.0598 0.122 Uiso 1 1 d . . . H82B H 0.0063 0.1879 0.0531 0.122 Uiso 1 1 d . . . H82C H -0.0297 0.1399 0.1118 0.122 Uiso 1 1 d . . . N91 N 0.7597(3) 0.7432(3) 0.4324(2) 0.0854(16) Uani 1 1 d . . . C91 C 0.7282(4) 0.8009(4) 0.3980(3) 0.0660(16) Uani 1 1 d . . . C92 C 0.6824(4) 0.8789(4) 0.3549(3) 0.100(2) Uani 1 1 d . . . H92A H 0.6212 0.8770 0.3398 0.150 Uiso 1 1 d . . . H92B H 0.7267 0.8838 0.3221 0.150 Uiso 1 1 d . . . H92C H 0.6694 0.9277 0.3736 0.150 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0318(3) 0.0308(3) 0.0318(3) -0.0031(2) 0.0009(2) -0.0090(2) Cl11 0.0513(7) 0.0538(7) 0.0408(7) 0.0104(6) 0.0089(6) -0.0051(6) Cl12 0.0466(7) 0.0617(8) 0.0368(7) -0.0092(6) 0.0112(5) -0.0170(6) O11 0.0496(18) 0.0313(17) 0.0313(17) -0.0061(14) 0.0010(13) -0.0101(14) O12 0.0382(17) 0.0348(17) 0.0371(18) 0.0015(14) 0.0020(14) -0.0064(14) N11 0.0266(19) 0.030(2) 0.030(2) -0.0070(17) 0.0021(15) -0.0081(16) N12 0.0294(19) 0.028(2) 0.031(2) -0.0008(16) -0.0030(16) -0.0077(17) C11 0.027(2) 0.040(3) 0.034(3) -0.009(2) -0.008(2) -0.009(2) C12 0.030(2) 0.030(3) 0.042(3) -0.011(2) -0.003(2) -0.008(2) C13 0.035(3) 0.049(3) 0.044(3) -0.015(3) -0.001(2) -0.015(2) C14 0.040(3) 0.035(3) 0.057(3) -0.018(3) 0.001(2) -0.012(2) C15 0.038(3) 0.035(3) 0.041(3) -0.009(2) -0.001(2) -0.018(2) C16 0.032(2) 0.030(3) 0.037(3) -0.004(2) -0.005(2) -0.013(2) C17 0.029(2) 0.033(3) 0.034(3) 0.000(2) -0.003(2) -0.010(2) C18 0.020(2) 0.036(3) 0.036(3) -0.003(2) -0.0034(19) -0.0106(19) C19 0.029(2) 0.032(2) 0.035(3) 0.001(2) 0.001(2) -0.0071(19) C110 0.028(2) 0.041(3) 0.038(3) 0.005(2) 0.003(2) -0.014(2) C111 0.027(2) 0.048(3) 0.034(3) -0.011(2) 0.007(2) -0.014(2) C112 0.030(2) 0.032(2) 0.038(3) -0.005(2) 0.003(2) -0.012(2) C113 0.023(2) 0.034(3) 0.031(3) -0.003(2) 0.0009(19) -0.0110(19) C114 0.030(2) 0.035(3) 0.036(3) -0.007(2) 0.001(2) -0.013(2) C115 0.027(2) 0.028(2) 0.040(3) -0.004(2) -0.001(2) -0.008(2) C116 0.031(2) 0.035(3) 0.042(3) -0.010(2) -0.005(2) -0.011(2) C117 0.042(3) 0.028(3) 0.055(3) -0.009(2) -0.008(2) -0.003(2) C118 0.052(3) 0.035(3) 0.046(3) 0.001(2) -0.009(2) -0.017(2) C119 0.040(3) 0.029(3) 0.040(3) -0.005(2) -0.008(2) -0.008(2) C120 0.032(3) 0.029(3) 0.040(3) -0.004(2) -0.009(2) -0.009(2) C121 0.035(3) 0.045(3) 0.035(3) -0.013(2) 0.006(2) -0.013(2) C122 0.055(3) 0.066(3) 0.052(3) -0.002(3) 0.003(2) -0.033(3) C123 0.059(3) 0.056(3) 0.039(3) -0.011(2) 0.010(2) -0.012(2) C124 0.048(3) 0.047(3) 0.036(3) -0.007(2) 0.002(2) -0.013(2) C125 0.061(3) 0.043(3) 0.034(3) 0.001(2) -0.005(2) -0.019(2) C126 0.102(4) 0.052(3) 0.037(3) 0.005(2) -0.004(3) -0.024(3) C127 0.065(3) 0.081(4) 0.038(3) 0.001(3) 0.010(2) -0.033(3) C128 0.075(3) 0.044(3) 0.046(3) -0.011(2) -0.007(3) -0.016(3) Zn2 0.0264(3) 0.0332(3) 0.0295(3) -0.0040(2) 0.0023(2) -0.0088(2) Cl21 0.0326(6) 0.0666(8) 0.0656(8) -0.0280(7) 0.0166(6) -0.0227(6) Cl22 0.0290(6) 0.0466(7) 0.0725(9) 0.0064(6) -0.0095(6) -0.0130(5) O21 0.0325(16) 0.0589(19) 0.0291(18) -0.0023(15) 0.0007(13) -0.0196(14) O22 0.0291(15) 0.0380(16) 0.0281(17) -0.0016(13) 0.0031(13) -0.0123(13) N21 0.027(2) 0.038(2) 0.032(2) -0.0028(17) 0.0022(17) -0.0117(16) N22 0.0265(19) 0.0277(19) 0.034(2) -0.0062(16) 0.0039(16) -0.0065(15) C21 0.037(3) 0.037(3) 0.026(3) -0.008(2) 0.002(2) -0.014(2) C22 0.034(3) 0.036(2) 0.026(3) -0.010(2) -0.002(2) -0.008(2) C23 0.033(3) 0.049(3) 0.032(3) -0.014(2) -0.003(2) -0.014(2) C24 0.050(3) 0.059(3) 0.031(3) -0.007(2) 0.000(2) -0.019(3) C25 0.042(3) 0.065(3) 0.038(3) -0.007(2) 0.008(2) -0.023(2) C26 0.031(3) 0.044(3) 0.029(3) -0.002(2) -0.001(2) -0.015(2) C27 0.033(3) 0.037(3) 0.040(3) -0.008(2) 0.011(2) -0.013(2) C28 0.026(2) 0.027(2) 0.039(3) -0.012(2) 0.008(2) -0.0115(19) C29 0.034(3) 0.040(3) 0.033(3) -0.011(2) 0.006(2) -0.015(2) C210 0.025(2) 0.037(3) 0.050(3) -0.020(2) 0.014(2) -0.014(2) C211 0.022(2) 0.030(2) 0.055(3) -0.007(2) -0.001(2) -0.0097(19) C212 0.032(3) 0.028(2) 0.043(3) -0.004(2) 0.000(2) -0.011(2) C213 0.020(2) 0.027(2) 0.043(3) -0.008(2) 0.003(2) -0.0067(19) C214 0.032(2) 0.027(2) 0.037(3) -0.003(2) -0.005(2) -0.0101(19) C215 0.030(2) 0.031(2) 0.027(3) 0.0001(19) -0.003(2) -0.0110(19) C216 0.038(3) 0.028(2) 0.035(3) -0.003(2) -0.002(2) -0.011(2) C217 0.055(3) 0.030(2) 0.028(3) -0.005(2) 0.004(2) -0.022(2) C218 0.041(3) 0.038(3) 0.041(3) -0.009(2) 0.009(2) -0.021(2) C219 0.039(3) 0.030(2) 0.032(3) -0.007(2) 0.006(2) -0.014(2) C220 0.034(3) 0.025(2) 0.031(3) -0.005(2) 0.003(2) -0.0108(19) C221 0.026(2) 0.054(3) 0.037(3) -0.010(2) 0.000(2) -0.014(2) C222 0.045(3) 0.069(3) 0.051(3) 0.001(3) -0.002(2) -0.031(3) C223 0.040(3) 0.091(4) 0.044(3) -0.029(3) 0.006(2) -0.024(3) C224 0.039(3) 0.062(3) 0.050(3) -0.017(2) 0.000(2) -0.019(2) C225 0.032(3) 0.058(3) 0.038(3) -0.009(2) 0.008(2) -0.020(2) C226 0.053(3) 0.097(4) 0.051(3) -0.026(3) 0.009(2) -0.047(3) C227 0.044(3) 0.086(4) 0.053(3) -0.012(3) 0.012(2) -0.034(3) C228 0.030(3) 0.076(4) 0.045(3) -0.004(3) 0.002(2) -0.010(2) Zn3 0.0258(3) 0.0264(3) 0.0314(3) -0.0043(2) 0.0014(2) -0.0074(2) Cl31 0.0325(6) 0.0407(6) 0.0562(8) -0.0058(5) -0.0017(5) -0.0183(5) Cl32 0.0249(6) 0.0474(7) 0.0543(8) -0.0129(6) 0.0017(5) -0.0073(5) O31 0.0288(15) 0.0350(17) 0.0442(18) -0.0205(14) 0.0024(13) -0.0053(13) O32 0.0281(15) 0.0271(16) 0.0387(18) -0.0009(13) -0.0058(13) -0.0065(13) N31 0.028(2) 0.0206(18) 0.035(2) -0.0058(16) 0.0043(16) -0.0074(15) N32 0.0255(18) 0.0239(19) 0.031(2) -0.0091(15) 0.0031(15) -0.0079(15) C31 0.031(2) 0.030(2) 0.026(2) -0.002(2) 0.0069(19) -0.011(2) C32 0.029(3) 0.036(3) 0.038(3) -0.007(2) 0.009(2) -0.006(2) C33 0.035(3) 0.042(3) 0.050(3) -0.013(2) 0.014(2) -0.003(2) C34 0.043(3) 0.045(3) 0.053(3) -0.017(2) 0.014(2) -0.015(2) C35 0.037(3) 0.039(3) 0.041(3) -0.009(2) 0.008(2) -0.017(2) C36 0.029(2) 0.027(2) 0.028(2) -0.0027(19) 0.0087(19) -0.008(2) C37 0.040(3) 0.028(2) 0.027(2) 0.001(2) -0.001(2) -0.019(2) C38 0.026(2) 0.031(2) 0.027(2) -0.0035(19) 0.0021(18) -0.011(2) C39 0.032(3) 0.033(2) 0.026(2) -0.0011(19) -0.0007(19) -0.011(2) C310 0.024(2) 0.040(3) 0.032(3) -0.001(2) -0.0029(19) -0.019(2) C311 0.025(2) 0.033(3) 0.031(3) -0.004(2) 0.0019(18) -0.008(2) C312 0.035(3) 0.027(2) 0.033(3) -0.0021(19) -0.001(2) -0.008(2) C313 0.020(2) 0.027(2) 0.031(2) -0.0020(19) 0.0003(18) -0.0078(19) C314 0.027(2) 0.029(2) 0.027(2) -0.0055(19) 0.0022(18) -0.0040(19) C315 0.027(2) 0.030(2) 0.022(2) -0.0019(19) -0.0002(18) -0.010(2) C316 0.023(2) 0.034(3) 0.026(2) -0.002(2) 0.0015(18) -0.007(2) C317 0.033(3) 0.029(2) 0.033(3) -0.003(2) 0.000(2) -0.012(2) C318 0.034(3) 0.037(3) 0.034(3) -0.003(2) 0.003(2) -0.020(2) C319 0.032(2) 0.029(2) 0.027(2) -0.0010(19) 0.0018(19) -0.010(2) C320 0.030(2) 0.033(3) 0.022(2) -0.0020(19) 0.0015(18) -0.010(2) C321 0.021(2) 0.061(3) 0.051(3) -0.025(3) 0.000(2) -0.001(2) C322 0.036(3) 0.068(4) 0.123(5) -0.052(3) 0.005(3) -0.018(3) C323 0.032(3) 0.088(4) 0.080(4) -0.039(3) 0.000(3) 0.000(3) C324 0.036(3) 0.141(5) 0.060(4) -0.039(4) -0.008(3) 0.006(3) C325 0.029(2) 0.040(3) 0.046(3) 0.002(2) -0.009(2) -0.017(2) C326 0.042(3) 0.046(3) 0.063(3) 0.004(2) -0.012(2) -0.026(2) C327 0.028(3) 0.050(3) 0.078(4) -0.012(3) 0.000(2) -0.012(2) C328 0.048(3) 0.043(3) 0.059(3) 0.007(2) -0.014(2) -0.017(2) P41 0.0307(6) 0.0314(6) 0.0301(7) -0.0029(5) 0.0007(5) -0.0112(5) N41 0.0314(19) 0.0255(19) 0.025(2) 0.0006(15) -0.0009(15) -0.0070(17) N42 0.0230(18) 0.033(2) 0.027(2) -0.0024(17) -0.0040(15) -0.0052(15) N43 0.0243(19) 0.0256(19) 0.036(2) -0.0033(16) 0.0029(17) -0.0075(16) C41 0.039(3) 0.024(2) 0.033(3) -0.005(2) -0.001(2) -0.005(2) C42 0.033(3) 0.028(2) 0.036(3) -0.008(2) 0.000(2) -0.014(2) C43 0.038(2) 0.025(2) 0.020(2) -0.0025(18) -0.0013(18) -0.009(2) C44 0.029(2) 0.028(2) 0.038(3) -0.006(2) -0.001(2) -0.0062(19) C45 0.038(3) 0.028(3) 0.038(3) -0.003(2) 0.003(2) -0.015(2) C46 0.039(3) 0.034(3) 0.023(3) 0.006(2) -0.005(2) -0.009(2) C47 0.039(3) 0.037(3) 0.028(3) -0.006(2) -0.001(2) -0.007(2) C48 0.019(2) 0.031(2) 0.027(3) 0.002(2) -0.0011(18) -0.0072(18) C49 0.039(3) 0.028(3) 0.029(3) 0.003(2) 0.002(2) -0.008(2) C410 0.039(3) 0.040(3) 0.023(3) -0.004(2) 0.003(2) -0.014(2) C411 0.030(2) 0.030(2) 0.036(3) -0.002(2) 0.005(2) -0.013(2) C412 0.025(2) 0.032(2) 0.035(3) -0.004(2) -0.004(2) -0.0119(19) C413 0.024(2) 0.025(2) 0.033(3) -0.0038(19) 0.0024(19) -0.0057(19) C414 0.034(3) 0.037(3) 0.035(3) 0.003(2) -0.001(2) -0.018(2) C415 0.029(2) 0.048(3) 0.041(3) -0.004(2) -0.003(2) -0.015(2) N51 0.069(3) 0.059(3) 0.073(3) 0.006(2) -0.003(3) -0.028(3) C51 0.071(4) 0.041(3) 0.042(3) 0.003(2) 0.002(3) -0.028(3) C52 0.087(4) 0.062(4) 0.067(4) -0.003(3) -0.020(3) -0.035(3) N61 0.081(3) 0.071(3) 0.043(3) -0.012(2) 0.012(2) -0.017(3) C61 0.067(4) 0.053(3) 0.047(4) -0.015(3) 0.013(3) -0.005(3) C62 0.183(7) 0.077(4) 0.040(4) -0.004(3) -0.007(4) 0.039(4) N71 0.061(3) 0.072(3) 0.146(5) -0.017(3) 0.039(3) -0.026(3) C71 0.063(4) 0.041(3) 0.056(3) -0.001(2) 0.017(3) -0.022(3) C72 0.042(3) 0.066(3) 0.069(4) -0.006(3) 0.000(3) -0.021(3) N81 0.068(3) 0.065(3) 0.110(4) -0.016(3) 0.003(3) -0.020(3) C81 0.068(4) 0.036(3) 0.053(4) -0.011(3) 0.004(3) -0.011(3) C82 0.102(4) 0.051(3) 0.080(4) -0.006(3) -0.041(4) -0.010(3) N91 0.065(3) 0.062(3) 0.132(5) -0.010(3) 0.005(3) -0.031(3) C91 0.061(4) 0.066(4) 0.085(5) -0.019(3) 0.004(3) -0.038(3) C92 0.111(5) 0.108(5) 0.095(5) 0.008(4) -0.035(4) -0.067(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O11 1.946(3) . ? Zn1 O12 1.964(2) . ? Zn1 N12 2.076(3) . ? Zn1 N11 2.097(3) . ? Zn1 N41 2.138(3) . ? Cl11 C110 1.732(4) . ? Cl12 C111 1.739(4) . ? O11 C11 1.297(4) . ? O12 C120 1.299(4) . ? N11 C17 1.297(4) . ? N11 C18 1.414(4) . ? N12 C114 1.302(4) . ? N12 C113 1.414(4) . ? C11 C16 1.437(5) . ? C11 C12 1.448(5) . ? C12 C13 1.369(5) . ? C12 C121 1.529(5) . ? C13 C14 1.402(5) . ? C13 H13 0.9500 . ? C14 C15 1.355(5) . ? C14 H14 0.9500 . ? C15 C16 1.422(5) . ? C15 H15 0.9500 . ? C16 C17 1.429(5) . ? C17 H17 0.9500 . ? C18 C19 1.399(5) . ? C18 C113 1.414(5) . ? C19 C110 1.376(5) . ? C19 H19 0.9500 . ? C110 C111 1.388(5) . ? C111 C112 1.380(5) . ? C112 C113 1.384(5) . ? C112 H112 0.9500 . ? C114 C115 1.420(5) . ? C114 H114 0.9500 . ? C115 C116 1.417(5) . ? C115 C120 1.427(5) . ? C116 C117 1.360(5) . ? C116 H116 0.9500 . ? C117 C118 1.402(5) . ? C117 H117 0.9500 . ? C118 C119 1.377(5) . ? C118 H118 0.9500 . ? C119 C120 1.443(5) . ? C119 C125 1.532(5) . ? C121 C123 1.535(5) . ? C121 C122 1.540(5) . ? C121 C124 1.554(5) . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C124 H12I 0.9800 . ? C125 C127 1.537(5) . ? C125 C128 1.542(5) . ? C125 C126 1.549(5) . ? C126 H12J 0.9800 . ? C126 H12K 0.9800 . ? C126 H12L 0.9800 . ? C127 H12M 0.9800 . ? C127 H12N 0.9800 . ? C127 H12O 0.9800 . ? C128 H12P 0.9800 . ? C128 H12Q 0.9800 . ? C128 H12R 0.9800 . ? Zn2 O22 1.949(2) . ? Zn2 O21 1.953(3) . ? Zn2 N22 2.060(3) . ? Zn2 N21 2.085(3) . ? Zn2 N42 2.132(3) . ? Cl21 C210 1.737(4) . ? Cl22 C211 1.727(4) . ? O21 C21 1.291(4) . ? O22 C220 1.310(4) . ? N21 C27 1.307(4) . ? N21 C28 1.396(4) . ? N22 C214 1.305(4) . ? N22 C213 1.414(4) . ? C21 C26 1.438(5) . ? C21 C22 1.439(5) . ? C22 C23 1.365(5) . ? C22 C221 1.530(5) . ? C23 C24 1.404(5) . ? C23 H23 0.9500 . ? C24 C25 1.358(5) . ? C24 H24 0.9500 . ? C25 C26 1.406(5) . ? C25 H25 0.9500 . ? C26 C27 1.427(5) . ? C27 H27 0.9500 . ? C28 C29 1.400(5) . ? C28 C213 1.419(5) . ? C29 C210 1.376(5) . ? C29 H29 0.9500 . ? C210 C211 1.390(5) . ? C211 C212 1.376(5) . ? C212 C213 1.390(5) . ? C212 H212 0.9500 . ? C214 C215 1.426(5) . ? C214 H214 0.9500 . ? C215 C216 1.423(5) . ? C215 C220 1.425(5) . ? C216 C217 1.359(5) . ? C216 H216 0.9500 . ? C217 C218 1.391(5) . ? C217 H217 0.9500 . ? C218 C219 1.382(5) . ? C218 H218 0.9500 . ? C219 C220 1.449(5) . ? C219 C225 1.531(5) . ? C221 C224 1.537(5) . ? C221 C223 1.542(5) . ? C221 C222 1.544(5) . ? C222 H22A 0.9800 . ? C222 H22B 0.9800 . ? C222 H22C 0.9800 . ? C223 H22D 0.9800 . ? C223 H22E 0.9800 . ? C223 H22F 0.9800 . ? C224 H22G 0.9800 . ? C224 H22H 0.9800 . ? C224 H22I 0.9800 . ? C225 C227 1.534(5) . ? C225 C226 1.544(5) . ? C225 C228 1.545(5) . ? C226 H22J 0.9800 . ? C226 H22K 0.9800 . ? C226 H22L 0.9800 . ? C227 H22M 0.9800 . ? C227 H22N 0.9800 . ? C227 H22O 0.9800 . ? C228 H22P 0.9800 . ? C228 H22Q 0.9800 . ? C228 H22R 0.9800 . ? Zn3 O31 1.948(2) . ? Zn3 O32 1.975(2) . ? Zn3 N32 2.069(3) . ? Zn3 N31 2.118(3) . ? Zn3 N43 2.124(3) . ? Cl31 C310 1.738(4) . ? Cl32 C311 1.737(4) . ? O31 C31 1.303(4) . ? O32 C320 1.304(4) . ? N31 C37 1.294(4) . ? N31 C38 1.410(4) . ? N32 C314 1.301(4) . ? N32 C313 1.406(4) . ? C31 C36 1.427(5) . ? C31 C32 1.442(5) . ? C32 C33 1.380(5) . ? C32 C321 1.531(5) . ? C33 C34 1.404(5) . ? C33 H33 0.9500 . ? C34 C35 1.364(5) . ? C34 H34 0.9500 . ? C35 C36 1.419(5) . ? C35 H35 0.9500 . ? C36 C37 1.439(5) . ? C37 H37 0.9500 . ? C38 C39 1.384(5) . ? C38 C313 1.412(5) . ? C39 C310 1.385(5) . ? C39 H39 0.9500 . ? C310 C311 1.384(5) . ? C311 C312 1.385(5) . ? C312 C313 1.401(5) . ? C312 H312 0.9500 . ? C314 C315 1.425(5) . ? C314 H314 0.9500 . ? C315 C316 1.409(5) . ? C315 C320 1.435(5) . ? C316 C317 1.355(5) . ? C316 H316 0.9500 . ? C317 C318 1.399(5) . ? C317 H317 0.9500 . ? C318 C319 1.376(5) . ? C318 H318 0.9500 . ? C319 C320 1.451(5) . ? C319 C325 1.532(5) . ? C321 C322 1.525(6) . ? C321 C324 1.534(6) . ? C321 C323 1.546(5) . ? C322 H32A 0.9800 . ? C322 H32B 0.9800 . ? C322 H32C 0.9800 . ? C323 H32D 0.9800 . ? C323 H32E 0.9800 . ? C323 H32F 0.9800 . ? C324 H32G 0.9800 . ? C324 H32H 0.9800 . ? C324 H32I 0.9800 . ? C325 C327 1.537(5) . ? C325 C328 1.542(5) . ? C325 C326 1.549(5) . ? C326 H32J 0.9800 . ? C326 H32K 0.9800 . ? C326 H32L 0.9800 . ? C327 H32M 0.9800 . ? C327 H32N 0.9800 . ? C327 H32O 0.9800 . ? C328 H32P 0.9800 . ? C328 H32Q 0.9800 . ? C328 H32R 0.9800 . ? P41 C43 1.839(4) . ? P41 C413 1.841(4) . ? P41 C48 1.845(4) . ? N41 C41 1.332(4) . ? N41 C45 1.339(4) . ? N42 C410 1.329(4) . ? N42 C46 1.331(4) . ? N43 C411 1.336(4) . ? N43 C415 1.340(4) . ? C41 C42 1.383(5) . ? C41 H41 0.9500 . ? C42 C43 1.392(5) . ? C42 H42 0.9500 . ? C43 C44 1.384(5) . ? C44 C45 1.387(5) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C47 1.387(5) . ? C46 H46 0.9500 . ? C47 C48 1.382(5) . ? C47 H47 0.9500 . ? C48 C49 1.384(5) . ? C49 C410 1.393(5) . ? C49 H49 0.9500 . ? C410 H410 0.9500 . ? C411 C412 1.375(5) . ? C411 H411 0.9500 . ? C412 C413 1.382(5) . ? C412 H412 0.9500 . ? C413 C414 1.395(5) . ? C414 C415 1.387(5) . ? C414 H414 0.9500 . ? C415 H415 0.9500 . ? N51 C51 1.120(5) . ? C51 C52 1.467(6) . ? C52 H52A 0.9812 . ? C52 H52B 0.9793 . ? C52 H52C 0.9789 . ? N61 C61 1.116(5) . ? C61 C62 1.452(7) . ? C62 H62A 0.9768 . ? C62 H62B 0.9799 . ? C62 H62C 0.9825 . ? N71 C71 1.130(5) . ? C71 C72 1.447(6) . ? C72 H72A 0.9804 . ? C72 H72B 0.9789 . ? C72 H72C 0.9799 . ? N81 C81 1.117(5) . ? C81 C82 1.451(6) . ? C82 H82A 0.9793 . ? C82 H82B 0.9789 . ? C82 H82C 0.9832 . ? N91 C91 1.112(6) . ? C91 C92 1.468(7) . ? C92 H92A 0.9788 . ? C92 H92B 0.9838 . ? C92 H92C 0.9771 . ? 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 O11 Zn1 O12 97.68(11) . . ? O11 Zn1 N12 149.11(11) . . ? O12 Zn1 N12 88.34(11) . . ? O11 Zn1 N11 88.76(12) . . ? O12 Zn1 N11 163.07(11) . . ? N12 Zn1 N11 78.37(12) . . ? O11 Zn1 N41 96.54(11) . . ? O12 Zn1 N41 96.50(11) . . ? N12 Zn1 N41 112.92(12) . . ? N11 Zn1 N41 98.30(11) . . ? C11 O11 Zn1 130.1(2) . . ? C120 O12 Zn1 131.1(2) . . ? C17 N11 C18 122.7(3) . . ? C17 N11 Zn1 124.4(3) . . ? C18 N11 Zn1 112.8(2) . . ? C114 N12 C113 121.6(3) . . ? C114 N12 Zn1 124.1(3) . . ? C113 N12 Zn1 113.4(2) . . ? O11 C11 C16 122.8(4) . . ? O11 C11 C12 118.8(4) . . ? C16 C11 C12 118.4(4) . . ? C13 C12 C11 117.8(4) . . ? C13 C12 C121 121.9(4) . . ? C11 C12 C121 120.3(3) . . ? C12 C13 C14 123.9(4) . . ? C12 C13 H13 118.1 . . ? C14 C13 H13 118.1 . . ? C15 C14 C13 119.5(4) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C14 C15 C16 120.6(4) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C17 116.0(4) . . ? C15 C16 C11 119.8(4) . . ? C17 C16 C11 124.2(4) . . ? N11 C17 C16 125.8(4) . . ? N11 C17 H17 117.1 . . ? C16 C17 H17 117.1 . . ? C19 C18 N11 125.1(4) . . ? C19 C18 C113 119.4(4) . . ? N11 C18 C113 115.5(3) . . ? C110 C19 C18 119.9(4) . . ? C110 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C110 C111 120.6(4) . . ? C19 C110 Cl11 118.6(3) . . ? C111 C110 Cl11 120.8(3) . . ? C112 C111 C110 120.0(4) . . ? C112 C111 Cl12 119.0(3) . . ? C110 C111 Cl12 120.9(3) . . ? C111 C112 C113 120.6(4) . . ? C111 C112 H112 119.7 . . ? C113 C112 H112 119.7 . . ? C112 C113 C18 119.4(4) . . ? C112 C113 N12 124.7(4) . . ? C18 C113 N12 115.7(3) . . ? N12 C114 C115 127.0(4) . . ? N12 C114 H114 116.5 . . ? C115 C114 H114 116.5 . . ? C116 C115 C114 116.7(4) . . ? C116 C115 C120 119.7(4) . . ? C114 C115 C120 123.7(3) . . ? C117 C116 C115 121.2(4) . . ? C117 C116 H116 119.4 . . ? C115 C116 H116 119.4 . . ? C116 C117 C118 119.0(4) . . ? C116 C117 H117 120.5 . . ? C118 C117 H117 120.5 . . ? C119 C118 C117 123.4(4) . . ? C119 C118 H118 118.3 . . ? C117 C118 H118 118.3 . . ? C118 C119 C120 118.0(4) . . ? C118 C119 C125 121.3(4) . . ? C120 C119 C125 120.6(4) . . ? O12 C120 C115 122.8(3) . . ? O12 C120 C119 118.5(4) . . ? C115 C120 C119 118.6(4) . . ? C12 C121 C123 112.4(3) . . ? C12 C121 C122 110.7(3) . . ? C123 C121 C122 108.2(3) . . ? C12 C121 C124 109.9(3) . . ? C123 C121 C124 106.0(3) . . ? C122 C121 C124 109.6(3) . . ? C121 C122 H12A 109.5 . . ? C121 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C121 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C121 C123 H12D 109.5 . . ? C121 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C121 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C121 C124 H12G 109.5 . . ? C121 C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C121 C124 H12I 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? C119 C125 C127 112.8(3) . . ? C119 C125 C128 108.9(3) . . ? C127 C125 C128 108.6(4) . . ? C119 C125 C126 112.3(4) . . ? C127 C125 C126 106.5(4) . . ? C128 C125 C126 107.5(3) . . ? C125 C126 H12J 109.5 . . ? C125 C126 H12K 109.5 . . ? H12J C126 H12K 109.5 . . ? C125 C126 H12L 109.5 . . ? H12J C126 H12L 109.5 . . ? H12K C126 H12L 109.5 . . ? C125 C127 H12M 109.5 . . ? C125 C127 H12N 109.5 . . ? H12M C127 H12N 109.5 . . ? C125 C127 H12O 109.5 . . ? H12M C127 H12O 109.5 . . ? H12N C127 H12O 109.5 . . ? C125 C128 H12P 109.5 . . ? C125 C128 H12Q 109.5 . . ? H12P C128 H12Q 109.5 . . ? C125 C128 H12R 109.5 . . ? H12P C128 H12R 109.5 . . ? H12Q C128 H12R 109.5 . . ? O22 Zn2 O21 93.37(10) . . ? O22 Zn2 N22 90.58(11) . . ? O21 Zn2 N22 152.72(11) . . ? O22 Zn2 N21 158.67(11) . . ? O21 Zn2 N21 87.35(12) . . ? N22 Zn2 N21 79.50(12) . . ? O22 Zn2 N42 95.17(11) . . ? O21 Zn2 N42 102.42(11) . . ? N22 Zn2 N42 104.09(11) . . ? N21 Zn2 N42 105.51(12) . . ? C21 O21 Zn2 130.2(2) . . ? C220 O22 Zn2 129.5(2) . . ? C27 N21 C28 122.8(3) . . ? C27 N21 Zn2 122.8(3) . . ? C28 N21 Zn2 113.6(2) . . ? C214 N22 C213 122.7(3) . . ? C214 N22 Zn2 123.5(3) . . ? C213 N22 Zn2 113.8(2) . . ? O21 C21 C26 122.0(3) . . ? O21 C21 C22 119.4(3) . . ? C26 C21 C22 118.6(4) . . ? C23 C22 C21 118.3(4) . . ? C23 C22 C221 122.3(3) . . ? C21 C22 C221 119.4(3) . . ? C22 C23 C24 123.2(4) . . ? C22 C23 H23 118.4 . . ? C24 C23 H23 118.4 . . ? C25 C24 C23 119.2(4) . . ? C25 C24 H24 120.4 . . ? C23 C24 H24 120.4 . . ? C24 C25 C26 121.3(4) . . ? C24 C25 H25 119.3 . . ? C26 C25 H25 119.3 . . ? C25 C26 C27 117.4(4) . . ? C25 C26 C21 119.3(4) . . ? C27 C26 C21 123.2(4) . . ? N21 C27 C26 126.6(4) . . ? N21 C27 H27 116.7 . . ? C26 C27 H27 116.7 . . ? N21 C28 C29 125.6(4) . . ? N21 C28 C213 116.1(3) . . ? C29 C28 C213 118.3(4) . . ? C210 C29 C28 121.2(4) . . ? C210 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C29 C210 C211 120.2(3) . . ? C29 C210 Cl21 118.8(3) . . ? C211 C210 Cl21 121.0(3) . . ? C212 C211 C210 119.5(4) . . ? C212 C211 Cl22 119.3(3) . . ? C210 C211 Cl22 121.2(3) . . ? C211 C212 C213 121.6(4) . . ? C211 C212 H212 119.2 . . ? C213 C212 H212 119.2 . . ? C212 C213 N22 125.0(4) . . ? C212 C213 C28 119.0(3) . . ? N22 C213 C28 115.9(3) . . ? N22 C214 C215 127.0(4) . . ? N22 C214 H214 116.5 . . ? C215 C214 H214 116.5 . . ? C216 C215 C220 119.3(3) . . ? C216 C215 C214 116.2(3) . . ? C220 C215 C214 124.5(4) . . ? C217 C216 C215 120.6(4) . . ? C217 C216 H216 119.7 . . ? C215 C216 H216 119.7 . . ? C216 C217 C218 120.1(4) . . ? C216 C217 H217 120.0 . . ? C218 C217 H217 120.0 . . ? C219 C218 C217 123.4(4) . . ? C219 C218 H218 118.3 . . ? C217 C218 H218 118.3 . . ? C218 C219 C220 117.2(4) . . ? C218 C219 C225 122.4(3) . . ? C220 C219 C225 120.4(3) . . ? O22 C220 C215 122.5(3) . . ? O22 C220 C219 118.0(3) . . ? C215 C220 C219 119.4(4) . . ? C22 C221 C224 112.3(3) . . ? C22 C221 C223 109.7(3) . . ? C224 C221 C223 107.3(3) . . ? C22 C221 C222 110.4(3) . . ? C224 C221 C222 106.8(3) . . ? C223 C221 C222 110.2(3) . . ? C221 C222 H22A 109.5 . . ? C221 C222 H22B 109.5 . . ? H22A C222 H22B 109.5 . . ? C221 C222 H22C 109.5 . . ? H22A C222 H22C 109.5 . . ? H22B C222 H22C 109.5 . . ? C221 C223 H22D 109.5 . . ? C221 C223 H22E 109.5 . . ? H22D C223 H22E 109.5 . . ? C221 C223 H22F 109.5 . . ? H22D C223 H22F 109.5 . . ? H22E C223 H22F 109.5 . . ? C221 C224 H22G 109.5 . . ? C221 C224 H22H 109.5 . . ? H22G C224 H22H 109.5 . . ? C221 C224 H22I 109.5 . . ? H22G C224 H22I 109.5 . . ? H22H C224 H22I 109.5 . . ? C219 C225 C227 112.0(3) . . ? C219 C225 C226 109.9(3) . . ? C227 C225 C226 107.5(3) . . ? C219 C225 C228 110.3(3) . . ? C227 C225 C228 107.1(3) . . ? C226 C225 C228 110.0(4) . . ? C225 C226 H22J 109.5 . . ? C225 C226 H22K 109.5 . . ? H22J C226 H22K 109.5 . . ? C225 C226 H22L 109.5 . . ? H22J C226 H22L 109.5 . . ? H22K C226 H22L 109.5 . . ? C225 C227 H22M 109.5 . . ? C225 C227 H22N 109.5 . . ? H22M C227 H22N 109.5 . . ? C225 C227 H22O 109.5 . . ? H22M C227 H22O 109.5 . . ? H22N C227 H22O 109.5 . . ? C225 C228 H22P 109.5 . . ? C225 C228 H22Q 109.5 . . ? H22P C228 H22Q 109.5 . . ? C225 C228 H22R 109.5 . . ? H22P C228 H22R 109.5 . . ? H22Q C228 H22R 109.5 . . ? O31 Zn3 O32 100.16(10) . . ? O31 Zn3 N32 156.89(11) . . ? O32 Zn3 N32 89.15(11) . . ? O31 Zn3 N31 87.56(11) . . ? O32 Zn3 N31 160.84(10) . . ? N32 Zn3 N31 77.68(11) . . ? O31 Zn3 N43 94.86(11) . . ? O32 Zn3 N43 95.71(11) . . ? N32 Zn3 N43 105.28(11) . . ? N31 Zn3 N43 101.12(12) . . ? C31 O31 Zn3 133.8(2) . . ? C320 O32 Zn3 131.1(2) . . ? C37 N31 C38 121.0(3) . . ? C37 N31 Zn3 124.7(2) . . ? C38 N31 Zn3 113.0(2) . . ? C314 N32 C313 121.5(3) . . ? C314 N32 Zn3 124.0(2) . . ? C313 N32 Zn3 113.7(2) . . ? O31 C31 C36 122.3(3) . . ? O31 C31 C32 119.6(3) . . ? C36 C31 C32 118.1(4) . . ? C33 C32 C31 118.0(4) . . ? C33 C32 C321 122.1(4) . . ? C31 C32 C321 119.8(4) . . ? C32 C33 C34 123.8(4) . . ? C32 C33 H33 118.1 . . ? C34 C33 H33 118.1 . . ? C35 C34 C33 118.6(4) . . ? C35 C34 H34 120.7 . . ? C33 C34 H34 120.7 . . ? C34 C35 C36 120.8(4) . . ? C34 C35 H35 119.6 . . ? C36 C35 H35 119.6 . . ? C35 C36 C31 120.4(3) . . ? C35 C36 C37 115.8(4) . . ? C31 C36 C37 123.8(4) . . ? N31 C37 C36 126.3(4) . . ? N31 C37 H37 116.8 . . ? C36 C37 H37 116.8 . . ? C39 C38 N31 124.7(3) . . ? C39 C38 C313 120.5(3) . . ? N31 C38 C313 114.7(3) . . ? C38 C39 C310 119.6(4) . . ? C38 C39 H39 120.2 . . ? C310 C39 H39 120.2 . . ? C311 C310 C39 120.6(3) . . ? C311 C310 Cl31 120.8(3) . . ? C39 C310 Cl31 118.6(3) . . ? C310 C311 C312 120.6(3) . . ? C310 C311 Cl32 121.3(3) . . ? C312 C311 Cl32 118.2(3) . . ? C311 C312 C313 119.7(4) . . ? C311 C312 H312 120.2 . . ? C313 C312 H312 120.1 . . ? C312 C313 N32 124.5(3) . . ? C312 C313 C38 119.0(3) . . ? N32 C313 C38 116.5(3) . . ? N32 C314 C315 127.3(3) . . ? N32 C314 H314 116.4 . . ? C315 C314 H314 116.4 . . ? C316 C315 C314 115.5(3) . . ? C316 C315 C320 120.4(3) . . ? C314 C315 C320 124.1(3) . . ? C317 C316 C315 121.2(3) . . ? C317 C316 H316 119.4 . . ? C315 C316 H316 119.4 . . ? C316 C317 C318 118.9(4) . . ? C316 C317 H317 120.6 . . ? C318 C317 H317 120.6 . . ? C319 C318 C317 123.9(4) . . ? C319 C318 H318 118.0 . . ? C317 C318 H318 118.0 . . ? C318 C319 C320 117.9(3) . . ? C318 C319 C325 121.7(3) . . ? C320 C319 C325 120.4(3) . . ? O32 C320 C315 122.3(3) . . ? O32 C320 C319 120.1(3) . . ? C315 C320 C319 117.6(3) . . ? C322 C321 C32 110.6(4) . . ? C322 C321 C324 110.7(4) . . ? C32 C321 C324 109.1(3) . . ? C322 C321 C323 106.8(4) . . ? C32 C321 C323 111.9(4) . . ? C324 C321 C323 107.8(3) . . ? C321 C322 H32A 109.5 . . ? C321 C322 H32B 109.5 . . ? H32A C322 H32B 109.5 . . ? C321 C322 H32C 109.5 . . ? H32A C322 H32C 109.5 . . ? H32B C322 H32C 109.5 . . ? C321 C323 H32D 109.5 . . ? C321 C323 H32E 109.5 . . ? H32D C323 H32E 109.5 . . ? C321 C323 H32F 109.5 . . ? H32D C323 H32F 109.5 . . ? H32E C323 H32F 109.5 . . ? C321 C324 H32G 109.5 . . ? C321 C324 H32H 109.5 . . ? H32G C324 H32H 109.5 . . ? C321 C324 H32I 109.5 . . ? H32G C324 H32I 109.5 . . ? H32H C324 H32I 109.5 . . ? C319 C325 C327 111.3(3) . . ? C319 C325 C328 109.0(3) . . ? C327 C325 C328 110.2(3) . . ? C319 C325 C326 112.1(3) . . ? C327 C325 C326 107.1(3) . . ? C328 C325 C326 107.0(3) . . ? C325 C326 H32J 109.5 . . ? C325 C326 H32K 109.5 . . ? H32J C326 H32K 109.5 . . ? C325 C326 H32L 109.5 . . ? H32J C326 H32L 109.5 . . ? H32K C326 H32L 109.5 . . ? C325 C327 H32M 109.5 . . ? C325 C327 H32N 109.5 . . ? H32M C327 H32N 109.5 . . ? C325 C327 H32O 109.5 . . ? H32M C327 H32O 109.5 . . ? H32N C327 H32O 109.5 . . ? C325 C328 H32P 109.5 . . ? C325 C328 H32Q 109.5 . . ? H32P C328 H32Q 109.5 . . ? C325 C328 H32R 109.5 . . ? H32P C328 H32R 109.5 . . ? H32Q C328 H32R 109.5 . . ? C43 P41 C413 98.44(16) . . ? C43 P41 C48 102.89(16) . . ? C413 P41 C48 99.40(17) . . ? C41 N41 C45 116.8(3) . . ? C41 N41 Zn1 122.2(2) . . ? C45 N41 Zn1 118.3(2) . . ? C410 N42 C46 117.5(3) . . ? C410 N42 Zn2 121.0(3) . . ? C46 N42 Zn2 120.7(3) . . ? C411 N43 C415 117.4(3) . . ? C411 N43 Zn3 117.0(2) . . ? C415 N43 Zn3 125.2(3) . . ? N41 C41 C42 123.5(3) . . ? N41 C41 H41 118.3 . . ? C42 C41 H41 118.3 . . ? C41 C42 C43 119.5(3) . . ? C41 C42 H42 120.3 . . ? C43 C42 H42 120.3 . . ? C44 C43 C42 117.4(3) . . ? C44 C43 P41 126.8(3) . . ? C42 C43 P41 115.8(3) . . ? C43 C44 C45 119.1(3) . . ? C43 C44 H44 120.5 . . ? C45 C44 H44 120.5 . . ? N41 C45 C44 123.8(3) . . ? N41 C45 H45 118.1 . . ? C44 C45 H45 118.1 . . ? N42 C46 C47 123.1(3) . . ? N42 C46 H46 118.5 . . ? C47 C46 H46 118.5 . . ? C48 C47 C46 119.7(4) . . ? C48 C47 H47 120.2 . . ? C46 C47 H47 120.2 . . ? C47 C48 C49 117.1(3) . . ? C47 C48 P41 119.0(3) . . ? C49 C48 P41 123.7(3) . . ? C48 C49 C410 119.5(3) . . ? C48 C49 H49 120.3 . . ? C410 C49 H49 120.3 . . ? N42 C410 C49 123.0(4) . . ? N42 C410 H410 118.5 . . ? C49 C410 H410 118.5 . . ? N43 C411 C412 123.0(3) . . ? N43 C411 H411 118.5 . . ? C412 C411 H411 118.5 . . ? C411 C412 C413 120.1(4) . . ? C411 C412 H412 119.9 . . ? C413 C412 H412 119.9 . . ? C412 C413 C414 117.3(3) . . ? C412 C413 P41 118.3(3) . . ? C414 C413 P41 124.4(3) . . ? C415 C414 C413 119.1(3) . . ? C415 C414 H414 120.5 . . ? C413 C414 H414 120.5 . . ? N43 C415 C414 123.1(4) . . ? N43 C415 H415 118.5 . . ? C414 C415 H415 118.5 . . ? N51 C51 C52 178.4(5) . . ? C51 C52 H52A 109.3 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.4 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.6 . . ? N61 C61 C62 178.9(6) . . ? C61 C62 H62A 109.6 . . ? C61 C62 H62B 109.4 . . ? H62A C62 H62B 109.7 . . ? C61 C62 H62C 109.3 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.3 . . ? N71 C71 C72 178.2(6) . . ? C71 C72 H72A 109.4 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.4 . . ? H72A C72 H72C 109.4 . . ? H72B C72 H72C 109.6 . . ? N81 C81 C82 178.7(6) . . ? C81 C82 H82A 109.6 . . ? C81 C82 H82B 109.6 . . ? H82A C82 H82B 109.6 . . ? C81 C82 H82C 109.4 . . ? H82A C82 H82C 109.3 . . ? H82B C82 H82C 109.3 . . ? N91 C91 C92 176.8(7) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.2 . . ? H92A C92 H92B 109.3 . . ? C91 C92 H92C 109.6 . . ? H92A C92 H92C 109.8 . . ? H92B C92 H92C 109.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O12 Zn1 O11 C11 -173.3(3) . . . . ? N12 Zn1 O11 C11 87.0(4) . . . . ? N11 Zn1 O11 C11 22.5(3) . . . . ? N41 Zn1 O11 C11 -75.8(3) . . . . ? O11 Zn1 O12 C120 -132.3(3) . . . . ? N12 Zn1 O12 C120 17.3(3) . . . . ? N11 Zn1 O12 C120 -20.7(6) . . . . ? N41 Zn1 O12 C120 130.1(3) . . . . ? O11 Zn1 N11 C17 -14.3(3) . . . . ? O12 Zn1 N11 C17 -127.1(4) . . . . ? N12 Zn1 N11 C17 -166.1(3) . . . . ? N41 Zn1 N11 C17 82.1(3) . . . . ? O11 Zn1 N11 C18 169.2(2) . . . . ? O12 Zn1 N11 C18 56.4(5) . . . . ? N12 Zn1 N11 C18 17.4(2) . . . . ? N41 Zn1 N11 C18 -94.4(2) . . . . ? O11 Zn1 N12 C114 85.0(4) . . . . ? O12 Zn1 N12 C114 -17.2(3) . . . . ? N11 Zn1 N12 C114 152.2(3) . . . . ? N41 Zn1 N12 C114 -113.6(3) . . . . ? O11 Zn1 N12 C113 -84.4(3) . . . . ? O12 Zn1 N12 C113 173.4(2) . . . . ? N11 Zn1 N12 C113 -17.2(2) . . . . ? N41 Zn1 N12 C113 77.0(2) . . . . ? Zn1 O11 C11 C16 -18.6(5) . . . . ? Zn1 O11 C11 C12 162.0(2) . . . . ? O11 C11 C12 C13 -178.5(3) . . . . ? C16 C11 C12 C13 2.1(5) . . . . ? O11 C11 C12 C121 -0.2(5) . . . . ? C16 C11 C12 C121 -179.6(3) . . . . ? C11 C12 C13 C14 -0.4(6) . . . . ? C121 C12 C13 C14 -178.7(3) . . . . ? C12 C13 C14 C15 -1.6(6) . . . . ? C13 C14 C15 C16 1.9(6) . . . . ? C14 C15 C16 C17 179.8(3) . . . . ? C14 C15 C16 C11 -0.2(6) . . . . ? O11 C11 C16 C15 178.8(3) . . . . ? C12 C11 C16 C15 -1.8(5) . . . . ? O11 C11 C16 C17 -1.2(6) . . . . ? C12 C11 C16 C17 178.2(3) . . . . ? C18 N11 C17 C16 179.5(3) . . . . ? Zn1 N11 C17 C16 3.3(5) . . . . ? C15 C16 C17 N11 -171.7(3) . . . . ? C11 C16 C17 N11 8.3(6) . . . . ? C17 N11 C18 C19 -14.1(5) . . . . ? Zn1 N11 C18 C19 162.4(3) . . . . ? C17 N11 C18 C113 168.3(3) . . . . ? Zn1 N11 C18 C113 -15.2(4) . . . . ? N11 C18 C19 C110 -176.9(3) . . . . ? C113 C18 C19 C110 0.6(5) . . . . ? C18 C19 C110 C111 0.4(6) . . . . ? C18 C19 C110 Cl11 179.3(3) . . . . ? C19 C110 C111 C112 -0.4(6) . . . . ? Cl11 C110 C111 C112 -179.3(3) . . . . ? C19 C110 C111 Cl12 177.9(3) . . . . ? Cl11 C110 C111 Cl12 -1.0(5) . . . . ? C110 C111 C112 C113 -0.6(6) . . . . ? Cl12 C111 C112 C113 -179.0(3) . . . . ? C111 C112 C113 C18 1.7(5) . . . . ? C111 C112 C113 N12 176.7(3) . . . . ? C19 C18 C113 C112 -1.7(5) . . . . ? N11 C18 C113 C112 176.1(3) . . . . ? C19 C18 C113 N12 -177.1(3) . . . . ? N11 C18 C113 N12 0.6(5) . . . . ? C114 N12 C113 C112 29.6(5) . . . . ? Zn1 N12 C113 C112 -160.8(3) . . . . ? C114 N12 C113 C18 -155.3(3) . . . . ? Zn1 N12 C113 C18 14.4(4) . . . . ? C113 N12 C114 C115 -178.0(3) . . . . ? Zn1 N12 C114 C115 13.4(5) . . . . ? N12 C114 C115 C116 177.5(3) . . . . ? N12 C114 C115 C120 -1.4(6) . . . . ? C114 C115 C116 C117 -177.7(4) . . . . ? C120 C115 C116 C117 1.3(6) . . . . ? C115 C116 C117 C118 -1.4(6) . . . . ? C116 C117 C118 C119 -0.5(6) . . . . ? C117 C118 C119 C120 2.5(6) . . . . ? C117 C118 C119 C125 -174.1(4) . . . . ? Zn1 O12 C120 C115 -11.7(5) . . . . ? Zn1 O12 C120 C119 168.1(3) . . . . ? C116 C115 C120 O12 -179.4(3) . . . . ? C114 C115 C120 O12 -0.5(6) . . . . ? C116 C115 C120 C119 0.8(5) . . . . ? C114 C115 C120 C119 179.7(4) . . . . ? C118 C119 C120 O12 177.6(3) . . . . ? C125 C119 C120 O12 -5.7(5) . . . . ? C118 C119 C120 C115 -2.6(5) . . . . ? C125 C119 C120 C115 174.1(3) . . . . ? C13 C12 C121 C123 -3.7(5) . . . . ? C11 C12 C121 C123 178.0(3) . . . . ? C13 C12 C121 C122 117.3(4) . . . . ? C11 C12 C121 C122 -61.0(4) . . . . ? C13 C12 C121 C124 -121.5(4) . . . . ? C11 C12 C121 C124 60.2(4) . . . . ? C118 C119 C125 C127 -123.1(4) . . . . ? C120 C119 C125 C127 60.3(5) . . . . ? C118 C119 C125 C128 116.3(4) . . . . ? C120 C119 C125 C128 -60.3(5) . . . . ? C118 C119 C125 C126 -2.7(6) . . . . ? C120 C119 C125 C126 -179.3(4) . . . . ? O22 Zn2 O21 C21 -171.2(3) . . . . ? N22 Zn2 O21 C21 90.9(4) . . . . ? N21 Zn2 O21 C21 30.1(3) . . . . ? N42 Zn2 O21 C21 -75.2(3) . . . . ? O21 Zn2 O22 C220 -170.4(3) . . . . ? N22 Zn2 O22 C220 -17.4(3) . . . . ? N21 Zn2 O22 C220 -79.1(4) . . . . ? N42 Zn2 O22 C220 86.8(3) . . . . ? O22 Zn2 N21 C27 -117.8(4) . . . . ? O21 Zn2 N21 C27 -25.3(3) . . . . ? N22 Zn2 N21 C27 178.7(3) . . . . ? N42 Zn2 N21 C27 76.8(3) . . . . ? O22 Zn2 N21 C28 72.2(4) . . . . ? O21 Zn2 N21 C28 164.7(2) . . . . ? N22 Zn2 N21 C28 8.7(2) . . . . ? N42 Zn2 N21 C28 -93.2(2) . . . . ? O22 Zn2 N22 C214 9.4(3) . . . . ? O21 Zn2 N22 C214 107.9(3) . . . . ? N21 Zn2 N22 C214 170.4(3) . . . . ? N42 Zn2 N22 C214 -86.1(3) . . . . ? O22 Zn2 N22 C213 -169.9(2) . . . . ? O21 Zn2 N22 C213 -71.4(3) . . . . ? N21 Zn2 N22 C213 -8.9(2) . . . . ? N42 Zn2 N22 C213 94.6(2) . . . . ? Zn2 O21 C21 C26 -21.1(5) . . . . ? Zn2 O21 C21 C22 158.6(3) . . . . ? O21 C21 C22 C23 179.3(3) . . . . ? C26 C21 C22 C23 -0.9(5) . . . . ? O21 C21 C22 C221 -2.7(5) . . . . ? C26 C21 C22 C221 177.1(3) . . . . ? C21 C22 C23 C24 1.2(6) . . . . ? C221 C22 C23 C24 -176.8(4) . . . . ? C22 C23 C24 C25 -0.7(6) . . . . ? C23 C24 C25 C26 0.0(6) . . . . ? C24 C25 C26 C27 -176.7(4) . . . . ? C24 C25 C26 C21 0.2(6) . . . . ? O21 C21 C26 C25 180.0(4) . . . . ? C22 C21 C26 C25 0.2(6) . . . . ? O21 C21 C26 C27 -3.3(6) . . . . ? C22 C21 C26 C27 177.0(3) . . . . ? C28 N21 C27 C26 -176.5(3) . . . . ? Zn2 N21 C27 C26 14.4(5) . . . . ? C25 C26 C27 N21 -178.0(4) . . . . ? C21 C26 C27 N21 5.2(6) . . . . ? C27 N21 C28 C29 5.1(6) . . . . ? Zn2 N21 C28 C29 175.1(3) . . . . ? C27 N21 C28 C213 -177.1(3) . . . . ? Zn2 N21 C28 C213 -7.1(4) . . . . ? N21 C28 C29 C210 -178.7(3) . . . . ? C213 C28 C29 C210 3.6(5) . . . . ? C28 C29 C210 C211 -0.8(6) . . . . ? C28 C29 C210 Cl21 179.5(3) . . . . ? C29 C210 C211 C212 -1.9(6) . . . . ? Cl21 C210 C211 C212 177.8(3) . . . . ? C29 C210 C211 Cl22 178.8(3) . . . . ? Cl21 C210 C211 Cl22 -1.4(5) . . . . ? C210 C211 C212 C213 1.7(6) . . . . ? Cl22 C211 C212 C213 -179.0(3) . . . . ? C211 C212 C213 N22 179.8(3) . . . . ? C211 C212 C213 C28 1.2(5) . . . . ? C214 N22 C213 C212 9.9(6) . . . . ? Zn2 N22 C213 C212 -170.8(3) . . . . ? C214 N22 C213 C28 -171.4(3) . . . . ? Zn2 N22 C213 C28 7.9(4) . . . . ? N21 C28 C213 C212 178.3(3) . . . . ? C29 C28 C213 C212 -3.8(5) . . . . ? N21 C28 C213 N22 -0.4(5) . . . . ? C29 C28 C213 N22 177.5(3) . . . . ? C213 N22 C214 C215 179.1(3) . . . . ? Zn2 N22 C214 C215 -0.2(5) . . . . ? N22 C214 C215 C216 173.6(3) . . . . ? N22 C214 C215 C220 -7.4(6) . . . . ? C220 C215 C216 C217 1.4(5) . . . . ? C214 C215 C216 C217 -179.5(3) . . . . ? C215 C216 C217 C218 -1.3(6) . . . . ? C216 C217 C218 C219 -0.4(6) . . . . ? C217 C218 C219 C220 1.8(6) . . . . ? C217 C218 C219 C225 -177.9(4) . . . . ? Zn2 O22 C220 C215 15.5(5) . . . . ? Zn2 O22 C220 C219 -165.8(2) . . . . ? C216 C215 C220 O22 178.7(3) . . . . ? C214 C215 C220 O22 -0.3(6) . . . . ? C216 C215 C220 C219 0.1(5) . . . . ? C214 C215 C220 C219 -178.9(3) . . . . ? C218 C219 C220 O22 179.7(3) . . . . ? C225 C219 C220 O22 -0.6(5) . . . . ? C218 C219 C220 C215 -1.6(5) . . . . ? C225 C219 C220 C215 178.1(3) . . . . ? C23 C22 C221 C224 -0.8(5) . . . . ? C21 C22 C221 C224 -178.7(3) . . . . ? C23 C22 C221 C223 118.5(4) . . . . ? C21 C22 C221 C223 -59.4(5) . . . . ? C23 C22 C221 C222 -119.8(4) . . . . ? C21 C22 C221 C222 62.3(5) . . . . ? C218 C219 C225 C227 0.9(5) . . . . ? C220 C219 C225 C227 -178.9(3) . . . . ? C218 C219 C225 C226 120.3(4) . . . . ? C220 C219 C225 C226 -59.5(5) . . . . ? C218 C219 C225 C228 -118.3(4) . . . . ? C220 C219 C225 C228 62.0(5) . . . . ? O32 Zn3 O31 C31 155.8(3) . . . . ? N32 Zn3 O31 C31 43.4(5) . . . . ? N31 Zn3 O31 C31 -6.5(3) . . . . ? N43 Zn3 O31 C31 -107.5(3) . . . . ? O31 Zn3 O32 C320 -145.7(3) . . . . ? N32 Zn3 O32 C320 13.0(3) . . . . ? N31 Zn3 O32 C320 -33.1(5) . . . . ? N43 Zn3 O32 C320 118.3(3) . . . . ? O31 Zn3 N31 C37 13.5(3) . . . . ? O32 Zn3 N31 C37 -101.0(4) . . . . ? N32 Zn3 N31 C37 -148.6(3) . . . . ? N43 Zn3 N31 C37 108.0(3) . . . . ? O31 Zn3 N31 C38 -180.0(2) . . . . ? O32 Zn3 N31 C38 65.5(4) . . . . ? N32 Zn3 N31 C38 17.9(2) . . . . ? N43 Zn3 N31 C38 -85.5(2) . . . . ? O31 Zn3 N32 C314 99.9(4) . . . . ? O32 Zn3 N32 C314 -14.6(3) . . . . ? N31 Zn3 N32 C314 151.4(3) . . . . ? N43 Zn3 N32 C314 -110.3(3) . . . . ? O31 Zn3 N32 C313 -69.7(4) . . . . ? O32 Zn3 N32 C313 175.8(2) . . . . ? N31 Zn3 N32 C313 -18.3(2) . . . . ? N43 Zn3 N32 C313 80.1(3) . . . . ? Zn3 O31 C31 C36 -1.2(5) . . . . ? Zn3 O31 C31 C32 177.5(2) . . . . ? O31 C31 C32 C33 178.0(3) . . . . ? C36 C31 C32 C33 -3.2(5) . . . . ? O31 C31 C32 C321 -2.8(5) . . . . ? C36 C31 C32 C321 176.0(3) . . . . ? C31 C32 C33 C34 -1.0(6) . . . . ? C321 C32 C33 C34 179.8(4) . . . . ? C32 C33 C34 C35 3.5(6) . . . . ? C33 C34 C35 C36 -1.7(6) . . . . ? C34 C35 C36 C31 -2.6(6) . . . . ? C34 C35 C36 C37 175.4(3) . . . . ? O31 C31 C36 C35 -176.3(3) . . . . ? C32 C31 C36 C35 5.0(5) . . . . ? O31 C31 C36 C37 5.9(6) . . . . ? C32 C31 C36 C37 -172.8(3) . . . . ? C38 N31 C37 C36 -179.5(3) . . . . ? Zn3 N31 C37 C36 -14.0(5) . . . . ? C35 C36 C37 N31 -175.2(3) . . . . ? C31 C36 C37 N31 2.7(6) . . . . ? C37 N31 C38 C39 -31.7(5) . . . . ? Zn3 N31 C38 C39 161.2(3) . . . . ? C37 N31 C38 C313 152.3(3) . . . . ? Zn3 N31 C38 C313 -14.8(4) . . . . ? N31 C38 C39 C310 -178.9(3) . . . . ? C313 C38 C39 C310 -3.2(5) . . . . ? C38 C39 C310 C311 2.0(6) . . . . ? C38 C39 C310 Cl31 -178.7(3) . . . . ? C39 C310 C311 C312 0.3(6) . . . . ? Cl31 C310 C311 C312 -179.0(3) . . . . ? C39 C310 C311 Cl32 179.7(3) . . . . ? Cl31 C310 C311 Cl32 0.4(5) . . . . ? C310 C311 C312 C313 -1.4(6) . . . . ? Cl32 C311 C312 C313 179.2(3) . . . . ? C311 C312 C313 N32 179.1(3) . . . . ? C311 C312 C313 C38 0.2(5) . . . . ? C314 N32 C313 C312 27.5(5) . . . . ? Zn3 N32 C313 C312 -162.6(3) . . . . ? C314 N32 C313 C38 -153.6(3) . . . . ? Zn3 N32 C313 C38 16.3(4) . . . . ? C39 C38 C313 C312 2.1(5) . . . . ? N31 C38 C313 C312 178.2(3) . . . . ? C39 C38 C313 N32 -176.9(3) . . . . ? N31 C38 C313 N32 -0.7(5) . . . . ? C313 N32 C314 C315 -178.2(3) . . . . ? Zn3 N32 C314 C315 12.9(5) . . . . ? N32 C314 C315 C316 176.0(3) . . . . ? N32 C314 C315 C320 -3.1(6) . . . . ? C314 C315 C316 C317 -178.2(3) . . . . ? C320 C315 C316 C317 0.9(5) . . . . ? C315 C316 C317 C318 -1.7(5) . . . . ? C316 C317 C318 C319 0.6(6) . . . . ? C317 C318 C319 C320 1.3(6) . . . . ? C317 C318 C319 C325 178.6(4) . . . . ? Zn3 O32 C320 C315 -8.2(5) . . . . ? Zn3 O32 C320 C319 171.5(2) . . . . ? C316 C315 C320 O32 -179.3(3) . . . . ? C314 C315 C320 O32 -0.2(6) . . . . ? C316 C315 C320 C319 1.0(5) . . . . ? C314 C315 C320 C319 -179.9(3) . . . . ? C318 C319 C320 O32 178.2(3) . . . . ? C325 C319 C320 O32 0.9(5) . . . . ? C318 C319 C320 C315 -2.1(5) . . . . ? C325 C319 C320 C315 -179.4(3) . . . . ? C33 C32 C321 C322 -120.4(4) . . . . ? C31 C32 C321 C322 60.5(5) . . . . ? C33 C32 C321 C324 117.6(4) . . . . ? C31 C32 C321 C324 -61.5(5) . . . . ? C33 C32 C321 C323 -1.5(6) . . . . ? C31 C32 C321 C323 179.3(4) . . . . ? C318 C319 C325 C327 125.4(4) . . . . ? C320 C319 C325 C327 -57.4(5) . . . . ? C318 C319 C325 C328 -112.8(4) . . . . ? C320 C319 C325 C328 64.4(5) . . . . ? C318 C319 C325 C326 5.5(5) . . . . ? C320 C319 C325 C326 -177.3(3) . . . . ? O11 Zn1 N41 C41 -118.1(3) . . . . ? O12 Zn1 N41 C41 -19.6(3) . . . . ? N12 Zn1 N41 C41 71.4(3) . . . . ? N11 Zn1 N41 C41 152.2(3) . . . . ? O11 Zn1 N41 C45 42.5(3) . . . . ? O12 Zn1 N41 C45 141.0(3) . . . . ? N12 Zn1 N41 C45 -128.0(3) . . . . ? N11 Zn1 N41 C45 -47.2(3) . . . . ? O22 Zn2 N42 C410 139.5(3) . . . . ? O21 Zn2 N42 C410 44.8(3) . . . . ? N22 Zn2 N42 C410 -128.6(3) . . . . ? N21 Zn2 N42 C410 -45.8(3) . . . . ? O22 Zn2 N42 C46 -30.1(3) . . . . ? O21 Zn2 N42 C46 -124.7(3) . . . . ? N22 Zn2 N42 C46 61.8(3) . . . . ? N21 Zn2 N42 C46 144.6(3) . . . . ? O31 Zn3 N43 C411 -61.8(3) . . . . ? O32 Zn3 N43 C411 39.0(3) . . . . ? N32 Zn3 N43 C411 129.6(3) . . . . ? N31 Zn3 N43 C411 -150.2(3) . . . . ? O31 Zn3 N43 C415 111.0(3) . . . . ? O32 Zn3 N43 C415 -148.3(3) . . . . ? N32 Zn3 N43 C415 -57.6(3) . . . . ? N31 Zn3 N43 C415 22.5(3) . . . . ? C45 N41 C41 C42 -1.2(5) . . . . ? Zn1 N41 C41 C42 159.7(3) . . . . ? N41 C41 C42 C43 -1.1(6) . . . . ? C41 C42 C43 C44 2.9(5) . . . . ? C41 C42 C43 P41 -174.4(3) . . . . ? C413 P41 C43 C44 -106.3(3) . . . . ? C48 P41 C43 C44 -4.6(4) . . . . ? C413 P41 C43 C42 70.7(3) . . . . ? C48 P41 C43 C42 172.4(3) . . . . ? C42 C43 C44 C45 -2.3(5) . . . . ? P41 C43 C44 C45 174.6(3) . . . . ? C41 N41 C45 C44 1.7(5) . . . . ? Zn1 N41 C45 C44 -160.0(3) . . . . ? C43 C44 C45 N41 0.1(6) . . . . ? C410 N42 C46 C47 -1.6(5) . . . . ? Zn2 N42 C46 C47 168.3(3) . . . . ? N42 C46 C47 C48 -1.8(6) . . . . ? C46 C47 C48 C49 4.1(5) . . . . ? C46 C47 C48 P41 178.9(3) . . . . ? C43 P41 C48 C47 71.4(3) . . . . ? C413 P41 C48 C47 172.4(3) . . . . ? C43 P41 C48 C49 -114.2(3) . . . . ? C413 P41 C48 C49 -13.2(3) . . . . ? C47 C48 C49 C410 -3.2(5) . . . . ? P41 C48 C49 C410 -177.7(3) . . . . ? C46 N42 C410 C49 2.5(5) . . . . ? Zn2 N42 C410 C49 -167.3(3) . . . . ? C48 C49 C410 N42 -0.1(6) . . . . ? C415 N43 C411 C412 -0.3(5) . . . . ? Zn3 N43 C411 C412 173.1(3) . . . . ? N43 C411 C412 C413 -0.6(6) . . . . ? C411 C412 C413 C414 1.0(5) . . . . ? C411 C412 C413 P41 -176.3(3) . . . . ? C43 P41 C413 C412 -159.2(3) . . . . ? C48 P41 C413 C412 96.2(3) . . . . ? C43 P41 C413 C414 23.7(4) . . . . ? C48 P41 C413 C414 -80.9(3) . . . . ? C412 C413 C414 C415 -0.7(5) . . . . ? P41 C413 C414 C415 176.5(3) . . . . ? C411 N43 C415 C414 0.6(6) . . . . ? Zn3 N43 C415 C414 -172.1(3) . . . . ? C413 C414 C415 N43 -0.2(6) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 23.24 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.397 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.064