# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'John Hagadorn' _publ_contact_author_address ;215 UCB Department of Chemistry and Biochemistry University of Colorado Boulder, CO 80309-0215 (USA) ; _publ_contact_author_email hagadorn@colorado.edu _publ_contact_author_phone (+1)-303-492-5717 _publ_contact_author_fax (+1)-303-492-5894 loop_ _publ_author_name _publ_author_address 'Klinkel, K.' ;215 UCB Department of Chemistry and Biochemistry Boulder, CO 80309-0215 ; L.A.Kiemele ;215 UCB Department of Chemistry and Biochemistry Boulder, CO 80309-0215 ; D.L.Gin ;215 UCB Department of Chemistry and Biochemistry Boulder, CO 80309-0215 ; J.R.Hagadorn ;215 UCB Department of Chemistry and Biochemistry Boulder, CO 80309-0215 ; _publ_section_title ; Rapid phosphate ester hydrolysis catalyzed by bimetallic tetrabenzimidazole complexes. ; data_jrh103 _database_code_depnum_ccdc_archive 'CCDC 290488' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (2L)Zn2Cl4(ethanol)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H52 Cl4 N10 O4 Zn2' _chemical_formula_weight 1093.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.5457(6) _cell_length_b 12.8691(4) _cell_length_c 23.3783(8) _cell_angle_alpha 90.00 _cell_angle_beta 104.3620(10) _cell_angle_gamma 90.00 _cell_volume 5113.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 8203 _cell_measurement_theta_min 2.299 _cell_measurement_theta_max 29.210 _exptl_crystal_description rhomb _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 1.199 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6455 _exptl_absorpt_correction_T_max 0.7954 _exptl_absorpt_process_details ; absorption correction applied using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 33-38) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 40729 _diffrn_reflns_av_R_equivalents 0.1076 _diffrn_reflns_av_sigmaI/netI 0.1213 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 27.88 _reflns_number_total 12192 _reflns_number_gt 7112 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0763P)^2^+0.2709P] 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 12192 _refine_ls_number_parameters 606 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1317 _refine_ls_R_factor_gt 0.0676 _refine_ls_wR_factor_ref 0.1766 _refine_ls_wR_factor_gt 0.1504 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.08321(3) 0.94118(4) 0.35132(2) 0.02828(15) Uani 1 1 d . . . Zn2 Zn 0.57304(3) 0.71504(4) 0.43731(2) 0.03295(16) Uani 1 1 d . . . Cl1 Cl 0.17474(7) 0.87467(9) 0.30637(5) 0.0337(3) Uani 1 1 d . . . Cl2 Cl 0.08492(7) 1.11524(9) 0.32828(5) 0.0370(3) Uani 1 1 d . . . Cl3 Cl 0.58902(8) 0.79804(11) 0.35834(6) 0.0495(3) Uani 1 1 d . . . Cl4 Cl 0.68165(7) 0.63179(10) 0.49153(6) 0.0400(3) Uani 1 1 d . . . O1 O 0.21514(18) 0.7441(2) 0.50004(13) 0.0329(7) Uani 1 1 d . . . O2 O 0.2803(2) 0.8979(3) 0.50239(15) 0.0391(8) Uani 1 1 d . . . N1 N 0.0686(2) 0.7463(3) 0.38766(16) 0.0309(9) Uani 1 1 d . . . N2 N -0.0250(2) 0.8878(3) 0.30898(16) 0.0312(9) Uani 1 1 d . . . N3 N -0.1172(2) 0.7686(3) 0.27645(16) 0.0344(9) Uani 1 1 d . . . H3 H -0.1401 0.7073 0.2707 0.041 Uiso 1 1 calc R . . N4 N 0.0928(2) 0.9449(3) 0.43958(15) 0.0271(8) Uani 1 1 d . . . N5 N 0.0752(2) 0.8841(3) 0.52444(17) 0.0342(9) Uani 1 1 d . . . H5 H 0.0608 0.8418 0.5495 0.041 Uiso 1 1 calc R . . N6 N 0.3570(2) 0.7019(3) 0.46968(16) 0.0293(8) Uani 1 1 d . . . N7 N 0.4925(2) 0.5959(3) 0.41550(16) 0.0300(9) Uani 1 1 d . . . N8 N 0.4116(2) 0.4687(3) 0.42336(16) 0.0301(9) Uani 1 1 d . . . H8 H 0.3761 0.4333 0.4360 0.036 Uiso 1 1 calc R . . N9 N 0.5317(2) 0.8112(3) 0.49086(16) 0.0313(9) Uani 1 1 d . . . N10 N 0.4466(2) 0.8975(3) 0.52883(16) 0.0317(9) Uani 1 1 d . . . H10 H 0.4013 0.9213 0.5329 0.038 Uiso 1 1 calc R . . C1 C 0.2604(3) 0.8255(4) 0.5282(2) 0.0329(11) Uani 1 1 d . . . C2 C 0.2808(3) 0.8159(4) 0.5930(2) 0.0336(11) Uani 1 1 d . . . C3 C 0.3192(3) 0.8974(4) 0.6261(2) 0.0462(13) Uani 1 1 d . . . H3' H 0.3271 0.9607 0.6074 0.055 Uiso 1 1 calc R . . C4 C 0.3463(3) 0.8866(4) 0.6870(2) 0.0476(14) Uani 1 1 d . . . H4 H 0.3742 0.9423 0.7096 0.057 Uiso 1 1 calc R . . C5 C 0.3334(3) 0.7963(4) 0.7155(2) 0.0425(12) Uani 1 1 d . . . C6 C 0.2918(4) 0.7172(5) 0.6820(2) 0.0553(15) Uani 1 1 d . . . H6 H 0.2805 0.6559 0.7010 0.066 Uiso 1 1 calc R . . C7 C 0.2661(3) 0.7255(4) 0.6207(2) 0.0461(13) Uani 1 1 d . . . H7 H 0.2386 0.6695 0.5981 0.055 Uiso 1 1 calc R . . C8 C 0.3652(3) 0.7828(5) 0.7819(2) 0.0570(16) Uani 1 1 d . . . H8A H 0.3933 0.8459 0.7986 0.086 Uiso 1 1 calc R . . H8B H 0.4014 0.7235 0.7896 0.086 Uiso 1 1 calc R . . H8C H 0.3215 0.7702 0.8001 0.086 Uiso 1 1 calc R . . C9 C 0.2133(3) 0.7323(4) 0.43737(19) 0.0326(11) Uani 1 1 d . . . H9 H 0.2177 0.8016 0.4191 0.042 Uiso 1 1 calc R . . C10 C 0.1376(3) 0.6788(4) 0.4059(2) 0.0359(11) Uani 1 1 d . . . H10A H 0.1463 0.6437 0.3703 0.050 Uiso 1 1 calc R . . H10B H 0.1257 0.6242 0.4322 0.050 Uiso 1 1 calc R . . C11 C 0.2819(3) 0.6637(4) 0.4334(2) 0.0313(10) Uani 1 1 d . . . H11A H 0.2726 0.5926 0.4463 0.044 Uiso 1 1 calc R . . H11B H 0.2849 0.6599 0.3917 0.044 Uiso 1 1 calc R . . C12 C 0.0115(3) 0.7046(4) 0.3357(2) 0.0356(11) Uani 1 1 d . . . H12A H -0.0187 0.6473 0.3480 0.050 Uiso 1 1 calc R . . H12B H 0.0396 0.6763 0.3073 0.050 Uiso 1 1 calc R . . C13 C -0.0430(3) 0.7879(4) 0.3072(2) 0.0305(10) Uani 1 1 d . . . C14 C -0.0934(3) 0.9368(4) 0.27552(19) 0.0304(10) Uani 1 1 d . . . C15 C -0.1506(3) 0.8621(4) 0.2557(2) 0.0341(11) Uani 1 1 d . . . C16 C -0.1100(3) 1.0416(4) 0.2640(2) 0.0325(11) Uani 1 1 d . . . H16 H -0.0715 1.0936 0.2781 0.039 Uiso 1 1 calc R . . C17 C -0.1845(3) 1.0670(4) 0.2315(2) 0.0404(12) Uani 1 1 d . . . H17 H -0.1977 1.1379 0.2230 0.048 Uiso 1 1 calc R . . C18 C -0.2411(3) 0.9901(5) 0.2107(2) 0.0504(14) Uani 1 1 d . . . H18 H -0.2917 1.0104 0.1882 0.061 Uiso 1 1 calc R . . C19 C -0.2261(3) 0.8877(4) 0.2216(2) 0.0466(13) Uani 1 1 d . . . H19 H -0.2646 0.8360 0.2069 0.056 Uiso 1 1 calc R . . C20 C 0.0312(3) 0.7706(4) 0.4365(2) 0.0341(11) Uani 1 1 d . . . H20A H 0.0393 0.7123 0.4650 0.048 Uiso 1 1 calc R . . H20B H -0.0262 0.7804 0.4206 0.048 Uiso 1 1 calc R . . C21 C 0.0667(3) 0.8669(3) 0.4666(2) 0.0294(10) Uani 1 1 d . . . C22 C 0.1208(3) 1.0186(4) 0.48402(19) 0.0295(10) Uani 1 1 d . . . C23 C 0.1102(3) 0.9796(4) 0.5375(2) 0.0308(10) Uani 1 1 d . . . C24 C 0.1382(3) 1.0320(4) 0.5905(2) 0.0448(14) Uani 1 1 d . . . H24 H 0.1316 1.0044 0.6267 0.054 Uiso 1 1 calc R . . C25 C 0.1753(3) 1.1241(5) 0.5886(2) 0.0498(14) Uani 1 1 d . . . H25 H 0.1959 1.1611 0.6243 0.060 Uiso 1 1 calc R . . C26 C 0.1839(3) 1.1655(4) 0.5357(2) 0.0447(13) Uani 1 1 d . . . H26 H 0.2087 1.2312 0.5359 0.054 Uiso 1 1 calc R . . C27 C 0.1578(3) 1.1143(4) 0.4831(2) 0.0347(11) Uani 1 1 d . . . H27 H 0.1645 1.1431 0.4473 0.042 Uiso 1 1 calc R . . C28 C 0.4141(3) 0.6188(3) 0.49154(19) 0.0288(10) Uani 1 1 d . . . H28A H 0.3901 0.5684 0.5139 0.040 Uiso 1 1 calc R . . H28B H 0.4605 0.6494 0.5194 0.040 Uiso 1 1 calc R . . C29 C 0.4415(3) 0.5609(3) 0.44434(19) 0.0277(10) Uani 1 1 d . . . C30 C 0.4957(3) 0.5190(4) 0.3735(2) 0.0323(11) Uani 1 1 d . . . C31 C 0.4456(3) 0.4382(4) 0.3784(2) 0.0331(11) Uani 1 1 d . . . C32 C 0.4382(3) 0.3501(4) 0.3441(2) 0.0414(12) Uani 1 1 d . . . H32 H 0.4053 0.2940 0.3491 0.050 Uiso 1 1 calc R . . C33 C 0.4809(3) 0.3476(5) 0.3020(2) 0.0497(14) Uani 1 1 d . . . H33 H 0.4770 0.2884 0.2771 0.060 Uiso 1 1 calc R . . C34 C 0.5293(3) 0.4292(5) 0.2950(2) 0.0512(15) Uani 1 1 d . . . H34 H 0.5566 0.4252 0.2647 0.061 Uiso 1 1 calc R . . C35 C 0.5390(3) 0.5163(4) 0.3307(2) 0.0441(13) Uani 1 1 d . . . H35 H 0.5733 0.5713 0.3265 0.053 Uiso 1 1 calc R . . C36 C 0.3894(3) 0.7881(3) 0.44126(19) 0.0299(10) Uani 1 1 d . . . H36A H 0.3484 0.8414 0.4271 0.042 Uiso 1 1 calc R . . H36B H 0.4072 0.7618 0.4070 0.042 Uiso 1 1 calc R . . C37 C 0.4565(3) 0.8339(3) 0.4853(2) 0.0290(10) Uani 1 1 d . . . C38 C 0.5736(3) 0.8644(3) 0.5417(2) 0.0307(10) Uani 1 1 d . . . C39 C 0.5196(3) 0.9192(3) 0.5661(2) 0.0326(11) Uani 1 1 d . . . C40 C 0.5442(3) 0.9778(4) 0.6165(2) 0.0416(12) Uani 1 1 d . . . H40 H 0.5079 1.0146 0.6330 0.050 Uiso 1 1 calc R . . C41 C 0.6236(3) 0.9807(4) 0.6417(2) 0.0490(14) Uani 1 1 d . . . H41 H 0.6425 1.0205 0.6766 0.059 Uiso 1 1 calc R . . C42 C 0.6774(3) 0.9273(4) 0.6179(2) 0.0489(14) Uani 1 1 d . . . H42 H 0.7318 0.9312 0.6371 0.059 Uiso 1 1 calc R . . C43 C 0.6538(3) 0.8693(4) 0.5676(2) 0.0392(12) Uani 1 1 d . . . H43 H 0.6908 0.8339 0.5511 0.047 Uiso 1 1 calc R . . O3 O -0.0196(2) 0.2380(3) 0.39780(17) 0.0542(10) Uani 1 1 d . A 1 H3A H 0.0091 0.1990 0.3833 0.081 Uiso 1 1 calc R A 1 C44 C -0.0557(4) 0.3133(5) 0.3553(3) 0.0699(19) Uani 1 1 d . A 1 H44A H -0.0979 0.3485 0.3693 0.098 Uiso 1 1 calc R A 1 H44B H -0.0807 0.2774 0.3179 0.098 Uiso 1 1 calc R A 1 C45 C -0.0017(5) 0.3915(5) 0.3435(4) 0.091(3) Uani 1 1 d . A 1 H45A H -0.0305 0.4408 0.3140 0.137 Uiso 1 1 calc R A 1 H45B H 0.0395 0.3577 0.3285 0.137 Uiso 1 1 calc R A 1 H45C H 0.0224 0.4288 0.3801 0.137 Uiso 1 1 calc R A 1 O4 O -0.1878(3) 0.5796(4) 0.2716(2) 0.0912(18) Uani 1 1 d . B 1 H4A H -0.1847 0.5252 0.2526 0.137 Uiso 1 1 calc R B 1 C46 C -0.2427(6) 0.5659(9) 0.3042(4) 0.134(4) Uani 1 1 d . B 1 H46A H -0.2881 0.6117 0.2874 0.188 Uiso 1 1 calc R B 1 H46B H -0.2618 0.4934 0.2986 0.188 Uiso 1 1 calc R B 1 C47 C -0.2200(8) 0.5841(11) 0.3621(6) 0.209(8) Uani 1 1 d . B 1 H47A H -0.2647 0.5738 0.3797 0.314 Uiso 1 1 calc R B 1 H47B H -0.2011 0.6558 0.3689 0.314 Uiso 1 1 calc R B 1 H47C H -0.1776 0.5360 0.3803 0.314 Uiso 1 1 calc R B 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 0.0185(3) 0.0379(3) 0.0269(3) 0.0002(2) 0.0027(2) -0.0004(2) Zn2 0.0222(3) 0.0457(3) 0.0319(3) 0.0013(2) 0.0085(2) 0.0016(2) Cl1 0.0246(6) 0.0399(6) 0.0371(7) -0.0007(5) 0.0086(5) 0.0025(5) Cl2 0.0351(7) 0.0376(6) 0.0401(7) 0.0035(5) 0.0129(5) 0.0009(5) Cl3 0.0477(9) 0.0630(9) 0.0406(8) 0.0093(6) 0.0167(6) -0.0004(7) Cl4 0.0222(6) 0.0489(7) 0.0497(8) 0.0064(6) 0.0104(5) 0.0031(5) O1 0.0200(18) 0.0490(19) 0.0280(17) -0.0036(14) 0.0029(13) 0.0028(15) O2 0.031(2) 0.0410(19) 0.044(2) 0.0006(16) 0.0083(16) 0.0046(16) N1 0.015(2) 0.041(2) 0.034(2) -0.0008(17) 0.0012(16) -0.0008(17) N2 0.023(2) 0.038(2) 0.033(2) 0.0004(17) 0.0064(17) 0.0032(17) N3 0.025(2) 0.041(2) 0.034(2) -0.0084(18) 0.0005(17) -0.0023(18) N4 0.0165(19) 0.036(2) 0.027(2) -0.0009(16) 0.0023(15) -0.0007(16) N5 0.030(2) 0.045(2) 0.031(2) 0.0096(18) 0.0143(17) 0.0103(19) N6 0.017(2) 0.044(2) 0.024(2) 0.0034(16) 0.0020(15) 0.0029(17) N7 0.020(2) 0.042(2) 0.028(2) 0.0020(17) 0.0049(16) 0.0007(17) N8 0.017(2) 0.043(2) 0.029(2) -0.0002(17) 0.0025(15) 0.0003(17) N9 0.022(2) 0.039(2) 0.031(2) 0.0025(17) 0.0039(16) 0.0003(17) N10 0.023(2) 0.041(2) 0.033(2) 0.0035(17) 0.0075(17) 0.0040(17) C1 0.020(3) 0.040(3) 0.036(3) 0.000(2) 0.002(2) 0.007(2) C2 0.022(3) 0.043(3) 0.035(3) 0.000(2) 0.005(2) 0.001(2) C3 0.043(3) 0.051(3) 0.045(3) -0.009(3) 0.013(3) -0.003(3) C4 0.038(3) 0.057(3) 0.048(3) -0.014(3) 0.011(3) -0.003(3) C5 0.034(3) 0.054(3) 0.037(3) -0.007(2) 0.005(2) 0.004(2) C6 0.058(4) 0.060(4) 0.041(3) 0.004(3) 0.000(3) -0.007(3) C7 0.047(4) 0.051(3) 0.036(3) -0.004(2) 0.004(2) -0.006(3) C8 0.045(4) 0.081(4) 0.040(3) -0.004(3) 0.000(3) 0.008(3) C9 0.022(3) 0.044(3) 0.027(2) -0.001(2) -0.0038(19) 0.003(2) C10 0.020(3) 0.046(3) 0.039(3) -0.001(2) 0.002(2) 0.002(2) C11 0.017(2) 0.047(3) 0.030(2) -0.006(2) 0.0047(18) 0.004(2) C12 0.020(3) 0.035(3) 0.046(3) 0.002(2) -0.002(2) 0.000(2) C13 0.017(2) 0.044(3) 0.030(2) -0.006(2) 0.0039(18) 0.001(2) C14 0.019(2) 0.048(3) 0.022(2) 0.000(2) 0.0026(18) 0.006(2) C15 0.026(3) 0.046(3) 0.027(2) -0.002(2) 0.0017(19) 0.001(2) C16 0.028(3) 0.040(3) 0.027(2) -0.001(2) 0.004(2) 0.001(2) C17 0.033(3) 0.046(3) 0.039(3) 0.011(2) 0.004(2) 0.010(2) C18 0.029(3) 0.065(4) 0.048(3) 0.006(3) -0.008(2) 0.015(3) C19 0.024(3) 0.060(4) 0.046(3) -0.002(3) -0.009(2) 0.000(3) C20 0.018(2) 0.047(3) 0.037(3) 0.006(2) 0.006(2) 0.002(2) C21 0.017(2) 0.039(3) 0.034(3) 0.006(2) 0.0088(19) 0.008(2) C22 0.015(2) 0.043(3) 0.030(3) 0.001(2) 0.0045(18) 0.008(2) C23 0.022(3) 0.040(3) 0.032(3) 0.004(2) 0.0085(19) 0.012(2) C24 0.049(4) 0.059(3) 0.031(3) 0.002(2) 0.018(2) 0.024(3) C25 0.041(3) 0.064(4) 0.043(3) -0.022(3) 0.009(3) 0.000(3) C26 0.029(3) 0.060(3) 0.044(3) -0.012(3) 0.009(2) -0.003(3) C27 0.023(3) 0.048(3) 0.035(3) -0.004(2) 0.010(2) -0.003(2) C28 0.019(2) 0.040(3) 0.025(2) 0.0017(19) 0.0029(18) 0.000(2) C29 0.017(2) 0.040(3) 0.024(2) 0.001(2) 0.0011(17) 0.009(2) C30 0.021(3) 0.046(3) 0.027(2) 0.000(2) 0.0004(19) 0.008(2) C31 0.019(2) 0.046(3) 0.031(3) 0.002(2) -0.0017(19) 0.007(2) C32 0.024(3) 0.054(3) 0.042(3) -0.010(2) 0.000(2) 0.006(2) C33 0.041(3) 0.065(4) 0.041(3) -0.021(3) 0.004(3) 0.010(3) C34 0.045(4) 0.067(4) 0.045(3) -0.010(3) 0.018(3) 0.008(3) C35 0.035(3) 0.064(3) 0.036(3) 0.000(3) 0.014(2) 0.000(3) C36 0.022(2) 0.040(3) 0.026(2) 0.002(2) 0.0021(18) 0.006(2) C37 0.020(2) 0.037(2) 0.029(2) 0.008(2) 0.0033(18) 0.003(2) C38 0.026(3) 0.035(2) 0.031(3) 0.000(2) 0.008(2) -0.006(2) C39 0.025(3) 0.034(2) 0.039(3) 0.004(2) 0.009(2) -0.003(2) C40 0.042(3) 0.044(3) 0.040(3) -0.004(2) 0.014(2) -0.003(2) C41 0.041(4) 0.056(3) 0.045(3) -0.014(3) 0.002(3) -0.014(3) C42 0.022(3) 0.062(4) 0.057(4) -0.009(3) -0.002(2) -0.010(3) C43 0.025(3) 0.044(3) 0.048(3) -0.007(2) 0.008(2) -0.003(2) O3 0.057(3) 0.059(2) 0.055(2) 0.019(2) 0.031(2) 0.018(2) C44 0.069(5) 0.058(4) 0.084(5) 0.017(4) 0.024(4) 0.016(4) C45 0.105(7) 0.065(4) 0.117(7) 0.021(4) 0.052(5) -0.006(4) O4 0.120(5) 0.077(3) 0.103(4) -0.047(3) 0.077(4) -0.053(3) C46 0.144(10) 0.179(10) 0.096(7) -0.041(7) 0.060(7) -0.110(8) C47 0.225(16) 0.277(17) 0.178(13) -0.117(13) 0.148(13) -0.141(13) _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 N4 2.029(4) . ? Zn1 N2 2.031(4) . ? Zn1 Cl1 2.2920(12) . ? Zn1 Cl2 2.3058(12) . ? Zn1 N1 2.680(4) . ? Zn1 Zn2 8.8207(8) . ? Zn2 N9 2.019(4) . ? Zn2 N7 2.061(4) . ? Zn2 Cl3 2.2100(13) . ? Zn2 Cl4 2.2777(14) . ? Zn2 N6 4.048(4) . ? O1 C1 1.379(6) . ? O1 C9 1.466(5) . ? O2 C1 1.208(5) . ? N1 C10 1.465(6) . ? N1 C12 1.471(6) . ? N1 C20 1.484(6) . ? N2 C13 1.321(6) . ? N2 C14 1.409(6) . ? N3 C13 1.345(6) . ? N3 C15 1.373(6) . ? N4 C21 1.327(5) . ? N4 C22 1.402(6) . ? N5 C21 1.341(6) . ? N5 C23 1.374(6) . ? N6 C11 1.464(6) . ? N6 C28 1.468(6) . ? N6 C36 1.476(6) . ? N7 C29 1.326(6) . ? N7 C30 1.406(6) . ? N8 C29 1.341(6) . ? N8 C31 1.388(6) . ? N9 C37 1.326(5) . ? N9 C38 1.410(6) . ? N10 C37 1.350(6) . ? N10 C39 1.386(6) . ? C1 C2 1.472(6) . ? C2 C3 1.376(7) . ? C2 C7 1.388(7) . ? C3 C4 1.394(8) . ? C4 C5 1.385(7) . ? C5 C6 1.378(8) . ? C5 C8 1.523(7) . ? C6 C7 1.396(7) . ? C9 C11 1.513(6) . ? C9 C10 1.516(6) . ? C12 C13 1.481(6) . ? C14 C15 1.384(7) . ? C14 C16 1.392(6) . ? C15 C19 1.405(7) . ? C16 C17 1.379(7) . ? C17 C18 1.401(8) . ? C18 C19 1.355(8) . ? C20 C21 1.484(6) . ? C22 C27 1.396(6) . ? C22 C23 1.401(6) . ? C23 C24 1.389(7) . ? C24 C25 1.359(8) . ? C25 C26 1.390(7) . ? C26 C27 1.368(7) . ? C28 C29 1.506(6) . ? C30 C31 1.384(7) . ? C30 C35 1.398(6) . ? C31 C32 1.377(7) . ? C32 C33 1.377(7) . ? C33 C34 1.386(8) . ? C34 C35 1.383(7) . ? C36 C37 1.480(6) . ? C38 C43 1.390(7) . ? C38 C39 1.410(6) . ? C39 C40 1.375(7) . ? C40 C41 1.373(7) . ? C41 C42 1.390(7) . ? C42 C43 1.367(7) . ? O3 C44 1.420(7) . ? C44 C45 1.455(9) . ? O4 C46 1.379(9) . ? C46 C47 1.334(13) . ? 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 N4 Zn1 N2 109.61(14) . . ? N4 Zn1 Cl1 125.75(11) . . ? N2 Zn1 Cl1 109.07(11) . . ? N4 Zn1 Cl2 102.24(11) . . ? N2 Zn1 Cl2 106.24(11) . . ? Cl1 Zn1 Cl2 101.80(4) . . ? N4 Zn1 N1 71.95(13) . . ? N2 Zn1 N1 71.72(13) . . ? Cl1 Zn1 N1 85.92(8) . . ? Cl2 Zn1 N1 172.20(9) . . ? N4 Zn1 Zn2 86.88(10) . . ? N2 Zn1 Zn2 137.70(11) . . ? Cl1 Zn1 Zn2 39.41(3) . . ? Cl2 Zn1 Zn2 107.78(3) . . ? N1 Zn1 Zn2 77.50(8) . . ? N9 Zn2 N7 106.22(15) . . ? N9 Zn2 Cl3 111.18(11) . . ? N7 Zn2 Cl3 111.96(11) . . ? N9 Zn2 Cl4 108.85(11) . . ? N7 Zn2 Cl4 102.44(11) . . ? Cl3 Zn2 Cl4 115.49(5) . . ? N9 Zn2 N6 54.01(12) . . ? N7 Zn2 N6 53.07(11) . . ? Cl3 Zn2 N6 119.67(7) . . ? Cl4 Zn2 N6 124.69(6) . . ? N9 Zn2 Zn1 57.26(11) . . ? N7 Zn2 Zn1 67.64(10) . . ? Cl3 Zn2 Zn1 88.19(4) . . ? Cl4 Zn2 Zn1 156.26(3) . . ? N6 Zn2 Zn1 32.00(5) . . ? C1 O1 C9 115.1(3) . . ? C10 N1 C12 111.6(4) . . ? C10 N1 C20 113.1(4) . . ? C12 N1 C20 111.8(4) . . ? C10 N1 Zn1 120.7(3) . . ? C12 N1 Zn1 100.3(3) . . ? C20 N1 Zn1 98.2(3) . . ? C13 N2 C14 104.7(4) . . ? C13 N2 Zn1 122.1(3) . . ? C14 N2 Zn1 133.1(3) . . ? C13 N3 C15 107.3(4) . . ? C21 N4 C22 104.9(4) . . ? C21 N4 Zn1 121.0(3) . . ? C22 N4 Zn1 134.0(3) . . ? C21 N5 C23 107.6(4) . . ? C11 N6 C28 113.3(4) . . ? C11 N6 C36 112.5(3) . . ? C28 N6 C36 113.5(3) . . ? C11 N6 Zn2 131.0(2) . . ? C28 N6 Zn2 60.4(2) . . ? C36 N6 Zn2 53.3(2) . . ? C29 N7 C30 105.4(4) . . ? C29 N7 Zn2 129.4(3) . . ? C30 N7 Zn2 123.6(3) . . ? C29 N8 C31 108.9(4) . . ? C37 N9 C38 106.0(4) . . ? C37 N9 Zn2 125.2(3) . . ? C38 N9 Zn2 128.8(3) . . ? C37 N10 C39 109.0(4) . . ? O2 C1 O1 123.4(4) . . ? O2 C1 C2 123.5(4) . . ? O1 C1 C2 113.1(4) . . ? C3 C2 C7 119.9(5) . . ? C3 C2 C1 118.3(4) . . ? C7 C2 C1 121.7(4) . . ? C2 C3 C4 119.7(5) . . ? C5 C4 C3 121.3(5) . . ? C6 C5 C4 118.3(5) . . ? C6 C5 C8 120.2(5) . . ? C4 C5 C8 121.5(5) . . ? C5 C6 C7 121.2(5) . . ? C2 C7 C6 119.6(5) . . ? O1 C9 C11 107.6(3) . . ? O1 C9 C10 109.4(4) . . ? C11 C9 C10 108.7(4) . . ? N1 C10 C9 115.7(4) . . ? N6 C11 C9 112.6(4) . . ? N1 C12 C13 109.8(4) . . ? N2 C13 N3 112.9(4) . . ? N2 C13 C12 124.6(4) . . ? N3 C13 C12 122.5(4) . . ? C15 C14 C16 120.6(4) . . ? C15 C14 N2 108.8(4) . . ? C16 C14 N2 130.5(4) . . ? N3 C15 C14 106.3(4) . . ? N3 C15 C19 131.7(5) . . ? C14 C15 C19 122.0(5) . . ? C17 C16 C14 117.5(5) . . ? C16 C17 C18 121.1(5) . . ? C19 C18 C17 122.3(5) . . ? C18 C19 C15 116.6(5) . . ? N1 C20 C21 109.1(4) . . ? N4 C21 N5 113.0(4) . . ? N4 C21 C20 124.0(4) . . ? N5 C21 C20 123.0(4) . . ? C27 C22 C23 119.6(4) . . ? C27 C22 N4 131.6(4) . . ? C23 C22 N4 108.6(4) . . ? N5 C23 C24 132.2(4) . . ? N5 C23 C22 105.9(4) . . ? C24 C23 C22 121.8(5) . . ? C25 C24 C23 117.5(5) . . ? C24 C25 C26 121.4(5) . . ? C27 C26 C25 121.9(5) . . ? C26 C27 C22 117.7(5) . . ? N6 C28 C29 114.8(3) . . ? N7 C29 N8 111.6(4) . . ? N7 C29 C28 125.7(4) . . ? N8 C29 C28 122.6(4) . . ? C31 C30 C35 120.7(5) . . ? C31 C30 N7 109.5(4) . . ? C35 C30 N7 129.8(5) . . ? C32 C31 C30 122.7(5) . . ? C32 C31 N8 132.7(5) . . ? C30 C31 N8 104.6(4) . . ? C33 C32 C31 116.5(5) . . ? C32 C33 C34 121.7(5) . . ? C35 C34 C33 122.0(5) . . ? C34 C35 C30 116.4(5) . . ? N6 C36 C37 108.3(4) . . ? N9 C37 N10 111.6(4) . . ? N9 C37 C36 125.5(4) . . ? N10 C37 C36 122.5(4) . . ? C43 C38 N9 130.6(4) . . ? C43 C38 C39 120.7(4) . . ? N9 C38 C39 108.7(4) . . ? C40 C39 N10 133.9(4) . . ? C40 C39 C38 121.4(5) . . ? N10 C39 C38 104.7(4) . . ? C41 C40 C39 116.9(5) . . ? C40 C41 C42 122.2(5) . . ? C43 C42 C41 121.6(5) . . ? C42 C43 C38 117.3(5) . . ? O3 C44 C45 113.9(6) . . ? C47 C46 O4 117.7(9) . . ? 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 N4 Zn1 Zn2 N9 -30.65(16) . . . . ? N2 Zn1 Zn2 N9 -146.7(2) . . . . ? Cl1 Zn1 Zn2 N9 158.23(13) . . . . ? Cl2 Zn1 Zn2 N9 71.21(13) . . . . ? N1 Zn1 Zn2 N9 -102.84(15) . . . . ? N4 Zn1 Zn2 N7 97.93(15) . . . . ? N2 Zn1 Zn2 N7 -18.14(19) . . . . ? Cl1 Zn1 Zn2 N7 -73.19(12) . . . . ? Cl2 Zn1 Zn2 N7 -160.21(11) . . . . ? N1 Zn1 Zn2 N7 25.74(13) . . . . ? N4 Zn1 Zn2 Cl3 -147.39(11) . . . . ? N2 Zn1 Zn2 Cl3 96.54(16) . . . . ? Cl1 Zn1 Zn2 Cl3 41.49(6) . . . . ? Cl2 Zn1 Zn2 Cl3 -45.53(5) . . . . ? N1 Zn1 Zn2 Cl3 140.41(9) . . . . ? N4 Zn1 Zn2 Cl4 28.83(14) . . . . ? N2 Zn1 Zn2 Cl4 -87.24(18) . . . . ? Cl1 Zn1 Zn2 Cl4 -142.29(10) . . . . ? Cl2 Zn1 Zn2 Cl4 130.69(10) . . . . ? N1 Zn1 Zn2 Cl4 -43.36(12) . . . . ? N4 Zn1 Zn2 N6 42.53(14) . . . . ? N2 Zn1 Zn2 N6 -73.54(19) . . . . ? Cl1 Zn1 Zn2 N6 -128.59(11) . . . . ? Cl2 Zn1 Zn2 N6 144.39(11) . . . . ? N1 Zn1 Zn2 N6 -29.66(13) . . . . ? N4 Zn1 N1 C10 -91.6(3) . . . . ? N2 Zn1 N1 C10 149.8(3) . . . . ? Cl1 Zn1 N1 C10 38.2(3) . . . . ? Cl2 Zn1 N1 C10 -134.1(6) . . . . ? Zn2 Zn1 N1 C10 -0.8(3) . . . . ? N4 Zn1 N1 C12 145.6(3) . . . . ? N2 Zn1 N1 C12 26.9(3) . . . . ? Cl1 Zn1 N1 C12 -84.7(3) . . . . ? Cl2 Zn1 N1 C12 103.0(7) . . . . ? Zn2 Zn1 N1 C12 -123.7(3) . . . . ? N4 Zn1 N1 C20 31.6(3) . . . . ? N2 Zn1 N1 C20 -87.1(3) . . . . ? Cl1 Zn1 N1 C20 161.3(2) . . . . ? Cl2 Zn1 N1 C20 -11.0(8) . . . . ? Zn2 Zn1 N1 C20 122.3(2) . . . . ? N4 Zn1 N2 C13 -78.1(4) . . . . ? Cl1 Zn1 N2 C13 63.1(3) . . . . ? Cl2 Zn1 N2 C13 172.1(3) . . . . ? N1 Zn1 N2 C13 -15.7(3) . . . . ? Zn2 Zn1 N2 C13 29.7(4) . . . . ? N4 Zn1 N2 C14 104.2(4) . . . . ? Cl1 Zn1 N2 C14 -114.6(4) . . . . ? Cl2 Zn1 N2 C14 -5.5(4) . . . . ? N1 Zn1 N2 C14 166.6(4) . . . . ? Zn2 Zn1 N2 C14 -148.0(3) . . . . ? N2 Zn1 N4 C21 43.3(4) . . . . ? Cl1 Zn1 N4 C21 -89.9(3) . . . . ? Cl2 Zn1 N4 C21 155.7(3) . . . . ? N1 Zn1 N4 C21 -19.0(3) . . . . ? Zn2 Zn1 N4 C21 -96.8(3) . . . . ? N2 Zn1 N4 C22 -133.9(4) . . . . ? Cl1 Zn1 N4 C22 92.9(4) . . . . ? Cl2 Zn1 N4 C22 -21.5(4) . . . . ? N1 Zn1 N4 C22 163.9(4) . . . . ? Zn2 Zn1 N4 C22 86.0(4) . . . . ? N9 Zn2 N6 C11 152.1(4) . . . . ? N7 Zn2 N6 C11 -40.0(4) . . . . ? Cl3 Zn2 N6 C11 56.3(4) . . . . ? Cl4 Zn2 N6 C11 -118.9(3) . . . . ? Zn1 Zn2 N6 C11 67.8(3) . . . . ? N9 Zn2 N6 C28 -111.7(3) . . . . ? N7 Zn2 N6 C28 56.3(3) . . . . ? Cl3 Zn2 N6 C28 152.6(2) . . . . ? Cl4 Zn2 N6 C28 -22.6(3) . . . . ? Zn1 Zn2 N6 C28 164.0(3) . . . . ? N9 Zn2 N6 C36 62.9(3) . . . . ? N7 Zn2 N6 C36 -129.1(3) . . . . ? Cl3 Zn2 N6 C36 -32.8(3) . . . . ? Cl4 Zn2 N6 C36 152.0(2) . . . . ? Zn1 Zn2 N6 C36 -21.4(2) . . . . ? N9 Zn2 N7 C29 -24.3(4) . . . . ? Cl3 Zn2 N7 C29 -145.9(4) . . . . ? Cl4 Zn2 N7 C29 89.8(4) . . . . ? N6 Zn2 N7 C29 -34.5(3) . . . . ? Zn1 Zn2 N7 C29 -67.6(4) . . . . ? N9 Zn2 N7 C30 172.6(3) . . . . ? Cl3 Zn2 N7 C30 51.1(4) . . . . ? Cl4 Zn2 N7 C30 -73.2(3) . . . . ? N6 Zn2 N7 C30 162.5(4) . . . . ? Zn1 Zn2 N7 C30 129.4(4) . . . . ? N7 Zn2 N9 C37 -37.1(4) . . . . ? Cl3 Zn2 N9 C37 84.9(4) . . . . ? Cl4 Zn2 N9 C37 -146.8(3) . . . . ? N6 Zn2 N9 C37 -27.1(3) . . . . ? Zn1 Zn2 N9 C37 11.7(3) . . . . ? N7 Zn2 N9 C38 140.5(4) . . . . ? Cl3 Zn2 N9 C38 -97.5(4) . . . . ? Cl4 Zn2 N9 C38 30.8(4) . . . . ? N6 Zn2 N9 C38 150.5(4) . . . . ? Zn1 Zn2 N9 C38 -170.7(4) . . . . ? C9 O1 C1 O2 19.0(6) . . . . ? C9 O1 C1 C2 -162.1(4) . . . . ? O2 C1 C2 C3 5.3(7) . . . . ? O1 C1 C2 C3 -173.6(4) . . . . ? O2 C1 C2 C7 -171.2(5) . . . . ? O1 C1 C2 C7 9.8(6) . . . . ? C7 C2 C3 C4 3.1(8) . . . . ? C1 C2 C3 C4 -173.6(5) . . . . ? C2 C3 C4 C5 -1.9(8) . . . . ? C3 C4 C5 C6 -1.0(8) . . . . ? C3 C4 C5 C8 178.0(5) . . . . ? C4 C5 C6 C7 2.7(9) . . . . ? C8 C5 C6 C7 -176.2(5) . . . . ? C3 C2 C7 C6 -1.3(8) . . . . ? C1 C2 C7 C6 175.2(5) . . . . ? C5 C6 C7 C2 -1.6(9) . . . . ? C1 O1 C9 C11 88.1(4) . . . . ? C1 O1 C9 C10 -154.1(4) . . . . ? C12 N1 C10 C9 152.5(4) . . . . ? C20 N1 C10 C9 -80.5(5) . . . . ? Zn1 N1 C10 C9 35.2(5) . . . . ? O1 C9 C10 N1 83.0(5) . . . . ? C11 C9 C10 N1 -159.8(4) . . . . ? C28 N6 C11 C9 150.2(4) . . . . ? C36 N6 C11 C9 -79.4(5) . . . . ? Zn2 N6 C11 C9 -139.6(3) . . . . ? O1 C9 C11 N6 -53.6(5) . . . . ? C10 C9 C11 N6 -171.9(4) . . . . ? C10 N1 C12 C13 -161.7(4) . . . . ? C20 N1 C12 C13 70.6(5) . . . . ? Zn1 N1 C12 C13 -32.6(4) . . . . ? C14 N2 C13 N3 -1.0(5) . . . . ? Zn1 N2 C13 N3 -179.3(3) . . . . ? C14 N2 C13 C12 179.1(4) . . . . ? Zn1 N2 C13 C12 0.9(6) . . . . ? C15 N3 C13 N2 0.8(5) . . . . ? C15 N3 C13 C12 -179.3(4) . . . . ? N1 C12 C13 N2 28.3(6) . . . . ? N1 C12 C13 N3 -151.6(4) . . . . ? C13 N2 C14 C15 0.9(5) . . . . ? Zn1 N2 C14 C15 178.8(3) . . . . ? C13 N2 C14 C16 177.1(4) . . . . ? Zn1 N2 C14 C16 -4.9(7) . . . . ? C13 N3 C15 C14 -0.2(5) . . . . ? C13 N3 C15 C19 -179.7(5) . . . . ? C16 C14 C15 N3 -177.1(4) . . . . ? N2 C14 C15 N3 -0.4(5) . . . . ? C16 C14 C15 C19 2.5(7) . . . . ? N2 C14 C15 C19 179.2(4) . . . . ? C15 C14 C16 C17 -1.2(7) . . . . ? N2 C14 C16 C17 -177.1(4) . . . . ? C14 C16 C17 C18 -0.1(7) . . . . ? C16 C17 C18 C19 0.3(8) . . . . ? C17 C18 C19 C15 0.8(8) . . . . ? N3 C15 C19 C18 177.3(5) . . . . ? C14 C15 C19 C18 -2.2(7) . . . . ? C10 N1 C20 C21 90.6(4) . . . . ? C12 N1 C20 C21 -142.4(4) . . . . ? Zn1 N1 C20 C21 -37.8(4) . . . . ? C22 N4 C21 N5 0.2(5) . . . . ? Zn1 N4 C21 N5 -177.7(3) . . . . ? C22 N4 C21 C20 179.8(4) . . . . ? Zn1 N4 C21 C20 1.9(6) . . . . ? C23 N5 C21 N4 -0.8(5) . . . . ? C23 N5 C21 C20 179.7(4) . . . . ? N1 C20 C21 N4 32.5(6) . . . . ? N1 C20 C21 N5 -148.0(4) . . . . ? C21 N4 C22 C27 177.1(5) . . . . ? Zn1 N4 C22 C27 -5.4(7) . . . . ? C21 N4 C22 C23 0.4(5) . . . . ? Zn1 N4 C22 C23 177.9(3) . . . . ? C21 N5 C23 C24 -174.0(5) . . . . ? C21 N5 C23 C22 1.0(5) . . . . ? C27 C22 C23 N5 -178.0(4) . . . . ? N4 C22 C23 N5 -0.9(5) . . . . ? C27 C22 C23 C24 -2.3(7) . . . . ? N4 C22 C23 C24 174.8(4) . . . . ? N5 C23 C24 C25 175.4(5) . . . . ? C22 C23 C24 C25 1.1(7) . . . . ? C23 C24 C25 C26 1.1(8) . . . . ? C24 C25 C26 C27 -2.0(8) . . . . ? C25 C26 C27 C22 0.7(7) . . . . ? C23 C22 C27 C26 1.4(7) . . . . ? N4 C22 C27 C26 -175.0(5) . . . . ? C11 N6 C28 C29 65.1(5) . . . . ? C36 N6 C28 C29 -64.8(5) . . . . ? Zn2 N6 C28 C29 -60.1(3) . . . . ? C30 N7 C29 N8 -0.8(5) . . . . ? Zn2 N7 C29 N8 -166.2(3) . . . . ? C30 N7 C29 C28 -176.1(4) . . . . ? Zn2 N7 C29 C28 18.5(6) . . . . ? C31 N8 C29 N7 1.4(5) . . . . ? C31 N8 C29 C28 176.9(4) . . . . ? N6 C28 C29 N7 75.7(6) . . . . ? N6 C28 C29 N8 -99.1(5) . . . . ? C29 N7 C30 C31 -0.1(5) . . . . ? Zn2 N7 C30 C31 166.4(3) . . . . ? C29 N7 C30 C35 178.9(5) . . . . ? Zn2 N7 C30 C35 -14.6(7) . . . . ? C35 C30 C31 C32 2.9(7) . . . . ? N7 C30 C31 C32 -178.0(4) . . . . ? C35 C30 C31 N8 -178.2(4) . . . . ? N7 C30 C31 N8 0.9(5) . . . . ? C29 N8 C31 C32 177.4(5) . . . . ? C29 N8 C31 C30 -1.4(5) . . . . ? C30 C31 C32 C33 -2.7(7) . . . . ? N8 C31 C32 C33 178.7(5) . . . . ? C31 C32 C33 C34 0.5(8) . . . . ? C32 C33 C34 C35 1.7(9) . . . . ? C33 C34 C35 C30 -1.7(8) . . . . ? C31 C30 C35 C34 -0.6(7) . . . . ? N7 C30 C35 C34 -179.5(5) . . . . ? C11 N6 C36 C37 169.5(4) . . . . ? C28 N6 C36 C37 -60.2(5) . . . . ? Zn2 N6 C36 C37 -65.3(3) . . . . ? C38 N9 C37 N10 -0.2(5) . . . . ? Zn2 N9 C37 N10 177.8(3) . . . . ? C38 N9 C37 C36 -174.1(4) . . . . ? Zn2 N9 C37 C36 4.0(6) . . . . ? C39 N10 C37 N9 0.0(5) . . . . ? C39 N10 C37 C36 174.1(4) . . . . ? N6 C36 C37 N9 96.8(5) . . . . ? N6 C36 C37 N10 -76.4(5) . . . . ? C37 N9 C38 C43 -179.1(5) . . . . ? Zn2 N9 C38 C43 2.9(7) . . . . ? C37 N9 C38 C39 0.3(5) . . . . ? Zn2 N9 C38 C39 -177.6(3) . . . . ? C37 N10 C39 C40 -179.7(5) . . . . ? C37 N10 C39 C38 0.2(5) . . . . ? C43 C38 C39 C40 -0.9(7) . . . . ? N9 C38 C39 C40 179.6(4) . . . . ? C43 C38 C39 N10 179.2(4) . . . . ? N9 C38 C39 N10 -0.3(5) . . . . ? N10 C39 C40 C41 -180.0(5) . . . . ? C38 C39 C40 C41 0.2(7) . . . . ? C39 C40 C41 C42 0.0(8) . . . . ? C40 C41 C42 C43 0.4(9) . . . . ? C41 C42 C43 C38 -1.1(8) . . . . ? N9 C38 C43 C42 -179.3(5) . . . . ? C39 C38 C43 C42 1.3(7) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.047 _refine_diff_density_min -0.415 _refine_diff_density_rms 0.106 # Attachment 'CCDC290489.CIF' data_mjm100 _database_code_depnum_ccdc_archive 'CCDC 290489' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (1L)Zn2Cl4(ethanol)2(water)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H50 Cl4 N10 O5 Zn2' _chemical_formula_weight 1011.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3747(4) _cell_length_b 13.7692(5) _cell_length_c 14.0177(5) _cell_angle_alpha 93.1400(10) _cell_angle_beta 111.0150(10) _cell_angle_gamma 93.4780(10) _cell_volume 2217.98(13) _cell_formula_units_Z 2 _cell_measurement_temperature 152(2) _cell_measurement_reflns_used 5064 _cell_measurement_theta_min 2.211 _cell_measurement_theta_max 28.225 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 994 _exptl_absorpt_coefficient_mu 1.376 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6830 _exptl_absorpt_correction_T_max 0.7249 _exptl_absorpt_process_details ; absorption correction applied using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 33-38) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 152(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 17620 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.1416 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.48 _reflns_number_total 10150 _reflns_number_gt 6918 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1000P)^2^+1.4953P] 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 10150 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1170 _refine_ls_R_factor_gt 0.0799 _refine_ls_wR_factor_ref 0.2252 _refine_ls_wR_factor_gt 0.1967 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 0.82231(5) 0.64893(4) 0.26932(5) 0.02646(18) Uani 1 1 d . . . Zn2 Zn 0.69024(5) 0.19196(4) 0.20913(5) 0.02388(18) Uani 1 1 d . . . Cl1 Cl 0.65654(12) 0.61132(10) 0.13243(11) 0.0336(3) Uani 1 1 d . . . Cl2 Cl 0.76837(13) 0.76745(10) 0.36681(11) 0.0367(3) Uani 1 1 d . . . Cl3 Cl 0.81514(12) 0.11198(10) 0.33533(11) 0.0348(3) Uani 1 1 d . . . O1 O 0.8063(3) 0.3007(2) 0.1958(3) 0.0271(8) Uani 1 1 d . . . H1 H 0.8880 0.2967 0.2234 0.041 Uiso 1 1 calc R . . N1 N 0.9177(4) 0.5194(3) 0.1924(3) 0.0266(9) Uani 1 1 d . . . N2 N 0.9675(4) 0.7194(3) 0.2582(4) 0.0280(10) Uani 1 1 d . . . N3 N 1.1234(4) 0.7273(3) 0.2119(4) 0.0324(10) Uani 1 1 d . . . H3 H 1.1731 0.7096 0.1840 0.039 Uiso 1 1 calc R . . N4 N 0.8514(4) 0.5377(3) 0.3631(3) 0.0260(9) Uani 1 1 d . . . N5 N 0.9191(4) 0.3962(3) 0.4111(3) 0.0286(10) Uani 1 1 d . . . H5 H 0.9616 0.3462 0.4176 0.034 Uiso 1 1 calc R . . N6 N 0.5712(4) 0.2835(3) 0.0766(3) 0.0226(9) Uani 1 1 d . . . N7 N 0.6486(4) 0.0982(3) 0.0813(3) 0.0243(9) Uani 1 1 d . . . N8 N 0.5669(4) 0.0692(3) -0.0884(3) 0.0257(9) Uani 1 1 d . . . H8 H 0.5227 0.0765 -0.1522 0.031 Uiso 1 1 calc R . . N9 N 0.5682(4) 0.2356(3) 0.2644(3) 0.0263(9) Uani 1 1 d . . . N10 N 0.4096(4) 0.3090(3) 0.2498(4) 0.0295(10) Uani 1 1 d . . . H10 H 0.3514 0.3455 0.2252 0.035 Uiso 1 1 calc R . . C9 C 0.7553(5) 0.3833(4) 0.1416(4) 0.0273(11) Uani 1 1 d . . . H9 H 0.7270 0.4246 0.1872 0.035 Uiso 1 1 calc R . . C10 C 0.8421(5) 0.4467(4) 0.1112(4) 0.0290(11) Uani 1 1 d . . . H10A H 0.8917 0.4034 0.0897 0.041 Uiso 1 1 calc R . . H10B H 0.7981 0.4814 0.0510 0.041 Uiso 1 1 calc R . . C11 C 0.6535(5) 0.3471(4) 0.0468(4) 0.0259(11) Uani 1 1 d . . . H11A H 0.6142 0.4031 0.0125 0.036 Uiso 1 1 calc R . . H11B H 0.6803 0.3098 -0.0016 0.036 Uiso 1 1 calc R . . C12 C 0.9877(5) 0.5780(4) 0.1485(4) 0.0284(11) Uani 1 1 d . . . H12A H 0.9412 0.5873 0.0762 0.040 Uiso 1 1 calc R . . H12B H 1.0562 0.5436 0.1500 0.040 Uiso 1 1 calc R . . C13 C 1.0262(5) 0.6741(4) 0.2080(4) 0.0273(11) Uani 1 1 d . . . C14 C 1.0327(5) 0.8112(4) 0.2963(4) 0.0296(12) Uani 1 1 d . . . C15 C 1.1302(5) 0.8152(4) 0.2683(5) 0.0366(13) Uani 1 1 d . . . C16 C 1.0144(6) 0.8890(4) 0.3548(5) 0.0408(14) Uani 1 1 d . . . H16 H 0.9497 0.8870 0.3761 0.049 Uiso 1 1 calc R . . C17 C 1.0949(7) 0.9691(4) 0.3803(6) 0.0520(18) Uani 1 1 d . . . H17 H 1.0845 1.0237 0.4196 0.062 Uiso 1 1 calc R . . C18 C 1.1919(7) 0.9726(4) 0.3500(6) 0.057(2) Uani 1 1 d . . . H18 H 1.2456 1.0289 0.3696 0.068 Uiso 1 1 calc R . . C19 C 1.2100(7) 0.8954(5) 0.2925(6) 0.0508(17) Uani 1 1 d . . . H19 H 1.2743 0.8974 0.2706 0.061 Uiso 1 1 calc R . . C20 C 0.9896(5) 0.4786(4) 0.2863(4) 0.0266(11) Uani 1 1 d . . . H20A H 1.0622 0.5214 0.3208 0.037 Uiso 1 1 calc R . . H20B H 1.0105 0.4132 0.2698 0.037 Uiso 1 1 calc R . . C21 C 0.9210(5) 0.4714(4) 0.3549(4) 0.0288(11) Uani 1 1 d . . . C22 C 0.8391(5) 0.4106(4) 0.4570(4) 0.0282(11) Uani 1 1 d . . . C23 C 0.7965(5) 0.5008(4) 0.4268(4) 0.0276(11) Uani 1 1 d . . . C24 C 0.7129(5) 0.5382(4) 0.4594(5) 0.0357(13) Uani 1 1 d . . . H24 H 0.6847 0.5997 0.4407 0.043 Uiso 1 1 calc R . . C25 C 0.6718(6) 0.4808(5) 0.5214(5) 0.0469(16) Uani 1 1 d . . . H25 H 0.6148 0.5042 0.5454 0.056 Uiso 1 1 calc R . . C26 C 0.7132(6) 0.3900(4) 0.5483(5) 0.0424(15) Uani 1 1 d . . . H26 H 0.6826 0.3526 0.5893 0.051 Uiso 1 1 calc R . . C27 C 0.7976(5) 0.3535(4) 0.5167(4) 0.0360(13) Uani 1 1 d . . . H27 H 0.8258 0.2920 0.5351 0.043 Uiso 1 1 calc R . . C28 C 0.5025(5) 0.2105(4) -0.0072(4) 0.0278(11) Uani 1 1 d . . . H28A H 0.4830 0.2393 -0.0739 0.039 Uiso 1 1 calc R . . H28B H 0.4292 0.1888 0.0016 0.039 Uiso 1 1 calc R . . C29 C 0.5728(4) 0.1256(3) -0.0051(4) 0.0230(10) Uani 1 1 d . . . C30 C 0.6917(4) 0.0146(3) 0.0513(4) 0.0230(10) Uani 1 1 d . . . C31 C 0.6424(4) -0.0023(4) -0.0560(4) 0.0263(11) Uani 1 1 d . . . C32 C 0.6724(5) -0.0780(4) -0.1095(4) 0.0291(11) Uani 1 1 d . . . H32 H 0.6398 -0.0878 -0.1822 0.035 Uiso 1 1 calc R . . C33 C 0.7522(5) -0.1385(4) -0.0512(5) 0.0338(13) Uani 1 1 d . . . H33 H 0.7742 -0.1913 -0.0847 0.041 Uiso 1 1 calc R . . C34 C 0.8009(5) -0.1232(4) 0.0560(5) 0.0347(13) Uani 1 1 d . . . H34 H 0.8553 -0.1660 0.0931 0.042 Uiso 1 1 calc R . . C35 C 0.7722(5) -0.0470(4) 0.1101(4) 0.0273(11) Uani 1 1 d . . . H35 H 0.8053 -0.0373 0.1828 0.033 Uiso 1 1 calc R . . C36 C 0.4984(5) 0.3396(4) 0.1190(4) 0.0297(12) Uani 1 1 d . . . H36A H 0.4191 0.3392 0.0671 0.042 Uiso 1 1 calc R . . H36B H 0.5319 0.4082 0.1375 0.042 Uiso 1 1 calc R . . C37 C 0.4932(4) 0.2944(3) 0.2121(4) 0.0247(11) Uani 1 1 d . . . C38 C 0.5319(5) 0.2097(4) 0.3455(4) 0.0284(11) Uani 1 1 d . . . C39 C 0.4319(5) 0.2557(4) 0.3351(4) 0.0326(12) Uani 1 1 d . . . C40 C 0.3716(5) 0.2417(4) 0.4014(5) 0.0353(13) Uani 1 1 d . . . H40 H 0.3025 0.2724 0.3935 0.042 Uiso 1 1 calc R . . C41 C 0.4166(6) 0.1813(4) 0.4786(5) 0.0403(14) Uani 1 1 d . . . H41 H 0.3782 0.1700 0.5252 0.048 Uiso 1 1 calc R . . C42 C 0.5184(6) 0.1362(4) 0.4894(5) 0.0386(14) Uani 1 1 d . . . H42 H 0.5475 0.0954 0.5439 0.046 Uiso 1 1 calc R . . C43 C 0.5783(5) 0.1488(4) 0.4233(4) 0.0318(12) Uani 1 1 d . . . H43 H 0.6469 0.1176 0.4309 0.038 Uiso 1 1 calc R . . Cl4 Cl 0.17110(13) 0.38487(10) 0.12671(12) 0.0377(3) Uani 1 1 d . A 1 O2 O 1.0611(5) 0.2498(3) 0.4077(4) 0.0590(14) Uani 1 1 d . B 1 O3 O 0.9817(6) 0.2419(4) 0.1553(7) 0.110(3) Uani 1 1 d . C 1 H3A H 1.0491 0.2701 0.1810 0.166 Uiso 1 1 calc R C 1 C44 C 0.9882(8) 0.1421(6) 0.1265(9) 0.078(3) Uani 1 1 d . C 1 H44A H 0.9472 0.0979 0.1582 0.110 Uiso 1 1 calc R C 1 H44B H 1.0699 0.1261 0.1464 0.110 Uiso 1 1 calc R C 1 C45 C 0.9313(10) 0.1352(7) 0.0169(10) 0.096(4) Uani 1 1 d . C 1 H45A H 0.9313 0.0683 -0.0109 0.144 Uiso 1 1 calc R C 1 H45B H 0.9728 0.1805 -0.0124 0.144 Uiso 1 1 calc R C 1 H45C H 0.8510 0.1521 -0.0007 0.144 Uiso 1 1 calc R C 1 O4 O 1.2716(4) 0.6049(3) 0.1593(4) 0.0438(11) Uani 1 1 d . D 1 H4 H 1.2441 0.5478 0.1351 0.066 Uiso 1 1 calc R D 1 C46 C 1.3917(6) 0.6046(5) 0.2194(5) 0.0412(14) Uani 1 1 d . D 1 H46A H 1.4332 0.5760 0.1774 0.058 Uiso 1 1 calc R D 1 H46B H 1.4019 0.5648 0.2782 0.058 Uiso 1 1 calc R D 1 C47 C 1.4400(6) 0.7075(5) 0.2571(5) 0.0503(17) Uani 1 1 d . D 1 H47A H 1.5227 0.7086 0.2991 0.075 Uiso 1 1 calc R D 1 H47B H 1.3984 0.7353 0.2984 0.075 Uiso 1 1 calc R D 1 H47C H 1.4305 0.7462 0.1984 0.075 Uiso 1 1 calc R D 1 O5 O 0.3946(4) 0.0669(3) -0.2800(3) 0.0424(10) Uani 1 1 d . E 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 0.0263(3) 0.0262(3) 0.0274(4) 0.0055(3) 0.0092(3) 0.0069(2) Zn2 0.0249(3) 0.0242(3) 0.0234(3) 0.0032(2) 0.0091(2) 0.0054(2) Cl1 0.0287(7) 0.0349(7) 0.0330(7) 0.0033(6) 0.0047(6) 0.0094(5) Cl2 0.0370(8) 0.0352(7) 0.0387(8) -0.0008(6) 0.0135(6) 0.0130(6) Cl3 0.0364(8) 0.0363(7) 0.0295(7) 0.0078(6) 0.0075(6) 0.0110(6) O1 0.0209(18) 0.0274(18) 0.030(2) 0.0047(16) 0.0050(15) 0.0024(14) N1 0.022(2) 0.030(2) 0.028(2) 0.0111(19) 0.0073(18) 0.0061(18) N2 0.027(2) 0.023(2) 0.032(3) 0.0045(18) 0.0060(19) 0.0055(18) N3 0.027(2) 0.031(2) 0.041(3) 0.001(2) 0.016(2) -0.0013(19) N4 0.022(2) 0.027(2) 0.029(2) 0.0063(18) 0.0084(18) 0.0062(17) N5 0.036(3) 0.025(2) 0.023(2) 0.0037(18) 0.0064(19) 0.0094(19) N6 0.025(2) 0.023(2) 0.024(2) 0.0049(17) 0.0122(18) 0.0067(17) N7 0.024(2) 0.023(2) 0.027(2) 0.0030(18) 0.0099(18) 0.0057(17) N8 0.026(2) 0.026(2) 0.024(2) 0.0015(18) 0.0072(18) 0.0052(18) N9 0.025(2) 0.028(2) 0.024(2) -0.0009(18) 0.0074(18) -0.0001(18) N10 0.029(2) 0.033(2) 0.030(3) -0.002(2) 0.014(2) 0.0069(19) C9 0.029(3) 0.026(2) 0.025(3) 0.004(2) 0.007(2) 0.005(2) C10 0.031(3) 0.030(3) 0.025(3) 0.001(2) 0.009(2) 0.000(2) C11 0.030(3) 0.027(2) 0.025(3) 0.001(2) 0.015(2) 0.003(2) C12 0.030(3) 0.027(2) 0.032(3) 0.001(2) 0.015(2) 0.001(2) C13 0.026(3) 0.028(3) 0.025(3) 0.003(2) 0.006(2) 0.003(2) C14 0.029(3) 0.024(2) 0.033(3) 0.007(2) 0.006(2) 0.005(2) C15 0.035(3) 0.030(3) 0.037(3) 0.005(2) 0.003(3) 0.002(2) C16 0.044(4) 0.026(3) 0.049(4) 0.001(3) 0.012(3) 0.006(3) C17 0.060(5) 0.024(3) 0.064(5) -0.009(3) 0.013(4) 0.008(3) C18 0.055(5) 0.021(3) 0.081(6) -0.003(3) 0.011(4) -0.007(3) C19 0.050(4) 0.041(3) 0.059(5) 0.006(3) 0.017(3) -0.005(3) C20 0.024(3) 0.028(3) 0.025(3) 0.001(2) 0.006(2) 0.006(2) C21 0.030(3) 0.026(2) 0.028(3) 0.005(2) 0.005(2) 0.005(2) C22 0.033(3) 0.030(3) 0.018(3) 0.002(2) 0.005(2) 0.003(2) C23 0.028(3) 0.030(3) 0.024(3) 0.003(2) 0.009(2) 0.002(2) C24 0.037(3) 0.039(3) 0.033(3) 0.005(3) 0.015(3) 0.006(3) C25 0.042(4) 0.060(4) 0.047(4) 0.008(3) 0.025(3) 0.010(3) C26 0.049(4) 0.041(3) 0.035(3) 0.007(3) 0.014(3) -0.011(3) C27 0.041(3) 0.035(3) 0.028(3) 0.005(2) 0.007(2) 0.001(3) C28 0.024(3) 0.025(2) 0.033(3) 0.005(2) 0.008(2) 0.007(2) C29 0.022(3) 0.024(2) 0.022(3) 0.001(2) 0.007(2) 0.001(2) C30 0.024(3) 0.020(2) 0.026(3) 0.001(2) 0.011(2) -0.0007(19) C31 0.021(3) 0.025(2) 0.032(3) 0.002(2) 0.008(2) 0.000(2) C32 0.033(3) 0.030(3) 0.026(3) -0.006(2) 0.014(2) 0.003(2) C33 0.028(3) 0.030(3) 0.042(3) -0.006(2) 0.012(2) 0.002(2) C34 0.025(3) 0.028(3) 0.049(4) 0.005(3) 0.009(3) 0.008(2) C35 0.024(3) 0.025(2) 0.030(3) 0.002(2) 0.006(2) 0.005(2) C36 0.027(3) 0.029(3) 0.037(3) 0.008(2) 0.013(2) 0.015(2) C37 0.025(3) 0.020(2) 0.028(3) 0.001(2) 0.007(2) 0.005(2) C38 0.032(3) 0.031(3) 0.019(3) -0.005(2) 0.007(2) -0.001(2) C39 0.035(3) 0.032(3) 0.031(3) -0.004(2) 0.013(2) 0.001(2) C40 0.041(3) 0.040(3) 0.029(3) -0.003(3) 0.019(3) 0.001(3) C41 0.055(4) 0.040(3) 0.031(3) -0.008(3) 0.024(3) -0.007(3) C42 0.051(4) 0.036(3) 0.029(3) 0.001(3) 0.015(3) 0.000(3) C43 0.036(3) 0.030(3) 0.029(3) 0.003(2) 0.011(2) 0.002(2) Cl4 0.0318(8) 0.0323(7) 0.0497(9) 0.0039(6) 0.0149(6) 0.0077(6) O2 0.059(3) 0.052(3) 0.053(3) -0.004(2) 0.003(2) 0.025(2) O3 0.099(5) 0.051(3) 0.226(9) -0.026(4) 0.122(6) -0.010(3) C44 0.073(6) 0.066(5) 0.117(8) -0.032(6) 0.069(6) -0.021(5) C45 0.094(8) 0.074(6) 0.156(12) 0.009(7) 0.090(9) 0.003(6) O4 0.040(3) 0.040(2) 0.053(3) -0.005(2) 0.021(2) -0.0011(19) C46 0.040(4) 0.052(4) 0.034(3) 0.005(3) 0.016(3) 0.006(3) C47 0.045(4) 0.062(4) 0.042(4) -0.009(3) 0.018(3) -0.009(3) O5 0.045(3) 0.041(2) 0.034(2) 0.0073(19) 0.0034(19) 0.010(2) _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 N4 2.037(4) . ? Zn1 N2 2.050(5) . ? Zn1 Cl1 2.2577(15) . ? Zn1 Cl2 2.3493(14) . ? Zn1 N1 2.587(4) . ? Zn1 Zn2 6.3367(8) . ? Zn2 N9 2.034(4) . ? Zn2 N7 2.037(4) . ? Zn2 O1 2.074(3) . ? Zn2 Cl3 2.2781(14) . ? Zn2 N6 2.394(4) . ? O1 C9 1.451(6) . ? N1 C12 1.460(6) . ? N1 C20 1.463(6) . ? N1 C10 1.474(7) . ? N2 C13 1.336(7) . ? N2 C14 1.424(7) . ? N3 C13 1.351(7) . ? N3 C15 1.389(7) . ? N4 C21 1.320(6) . ? N4 C23 1.401(7) . ? N5 C21 1.339(7) . ? N5 C22 1.378(7) . ? N6 C28 1.471(7) . ? N6 C36 1.477(6) . ? N6 C11 1.488(6) . ? N7 C29 1.329(7) . ? N7 C30 1.402(6) . ? N8 C29 1.343(6) . ? N8 C31 1.380(6) . ? N9 C37 1.313(6) . ? N9 C38 1.418(7) . ? N10 C37 1.341(7) . ? N10 C39 1.387(7) . ? C9 C11 1.500(7) . ? C9 C10 1.534(7) . ? C12 C13 1.480(7) . ? C14 C16 1.392(8) . ? C14 C15 1.396(8) . ? C15 C19 1.377(9) . ? C16 C17 1.380(9) . ? C17 C18 1.408(10) . ? C18 C19 1.376(10) . ? C20 C21 1.498(7) . ? C22 C27 1.383(8) . ? C22 C23 1.405(7) . ? C23 C24 1.385(8) . ? C24 C25 1.408(9) . ? C25 C26 1.399(9) . ? C26 C27 1.383(9) . ? C28 C29 1.494(7) . ? C30 C31 1.405(7) . ? C30 C35 1.408(7) . ? C31 C32 1.396(7) . ? C32 C33 1.390(8) . ? C33 C34 1.402(9) . ? C34 C35 1.398(7) . ? C36 C37 1.496(7) . ? C38 C39 1.389(8) . ? C38 C43 1.390(8) . ? C39 C40 1.400(8) . ? C40 C41 1.377(9) . ? C41 C42 1.401(9) . ? C42 C43 1.390(8) . ? O3 C44 1.427(9) . ? C44 C45 1.437(15) . ? O4 C46 1.421(8) . ? C46 C47 1.495(9) . ? 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 N4 Zn1 N2 115.65(17) . . ? N4 Zn1 Cl1 109.78(13) . . ? N2 Zn1 Cl1 122.61(13) . . ? N4 Zn1 Cl2 100.91(13) . . ? N2 Zn1 Cl2 101.31(13) . . ? Cl1 Zn1 Cl2 102.63(5) . . ? N4 Zn1 N1 73.37(15) . . ? N2 Zn1 N1 73.72(15) . . ? Cl1 Zn1 N1 88.17(11) . . ? Cl2 Zn1 N1 169.06(11) . . ? N4 Zn1 Zn2 44.64(13) . . ? N2 Zn1 Zn2 126.28(12) . . ? Cl1 Zn1 Zn2 69.70(4) . . ? Cl2 Zn1 Zn2 128.56(4) . . ? N1 Zn1 Zn2 53.52(9) . . ? N9 Zn2 N7 122.06(17) . . ? N9 Zn2 O1 116.58(16) . . ? N7 Zn2 O1 105.86(16) . . ? N9 Zn2 Cl3 105.84(13) . . ? N7 Zn2 Cl3 103.99(12) . . ? O1 Zn2 Cl3 99.36(11) . . ? N9 Zn2 N6 76.68(15) . . ? N7 Zn2 N6 77.09(15) . . ? O1 Zn2 N6 76.42(14) . . ? Cl3 Zn2 N6 175.76(11) . . ? N9 Zn2 Zn1 80.22(12) . . ? N7 Zn2 Zn1 129.84(12) . . ? O1 Zn2 Zn1 36.37(10) . . ? Cl3 Zn2 Zn1 112.20(4) . . ? N6 Zn2 Zn1 64.59(10) . . ? C9 O1 Zn2 116.0(3) . . ? C12 N1 C20 111.8(4) . . ? C12 N1 C10 107.7(4) . . ? C20 N1 C10 114.8(4) . . ? C12 N1 Zn1 103.3(3) . . ? C20 N1 Zn1 99.9(3) . . ? C10 N1 Zn1 118.7(3) . . ? C13 N2 C14 104.4(4) . . ? C13 N2 Zn1 119.8(4) . . ? C14 N2 Zn1 135.8(4) . . ? C13 N3 C15 107.5(5) . . ? C21 N4 C23 105.6(4) . . ? C21 N4 Zn1 119.5(4) . . ? C23 N4 Zn1 133.7(3) . . ? C21 N5 C22 108.2(4) . . ? C28 N6 C36 112.8(4) . . ? C28 N6 C11 111.8(4) . . ? C36 N6 C11 112.8(4) . . ? C28 N6 Zn2 105.4(3) . . ? C36 N6 Zn2 107.9(3) . . ? C11 N6 Zn2 105.6(3) . . ? C29 N7 C30 104.9(4) . . ? C29 N7 Zn2 117.0(3) . . ? C30 N7 Zn2 137.1(4) . . ? C29 N8 C31 107.7(4) . . ? C37 N9 C38 105.8(4) . . ? C37 N9 Zn2 118.6(4) . . ? C38 N9 Zn2 135.2(4) . . ? C37 N10 C39 107.1(4) . . ? O1 C9 C11 109.4(4) . . ? O1 C9 C10 112.7(4) . . ? C11 C9 C10 109.0(4) . . ? N1 C10 C9 114.9(4) . . ? N6 C11 C9 108.8(4) . . ? N1 C12 C13 109.7(4) . . ? N2 C13 N3 113.1(5) . . ? N2 C13 C12 124.6(5) . . ? N3 C13 C12 122.2(5) . . ? C16 C14 C15 120.3(5) . . ? C16 C14 N2 130.7(5) . . ? C15 C14 N2 109.0(5) . . ? C19 C15 N3 130.8(6) . . ? C19 C15 C14 123.1(6) . . ? N3 C15 C14 106.0(5) . . ? C17 C16 C14 116.8(6) . . ? C16 C17 C18 122.2(6) . . ? C19 C18 C17 120.9(6) . . ? C18 C19 C15 116.7(7) . . ? N1 C20 C21 107.9(4) . . ? N4 C21 N5 112.5(5) . . ? N4 C21 C20 123.0(5) . . ? N5 C21 C20 124.4(5) . . ? N5 C22 C27 132.3(5) . . ? N5 C22 C23 105.3(4) . . ? C27 C22 C23 122.3(5) . . ? C24 C23 N4 130.8(5) . . ? C24 C23 C22 120.8(5) . . ? N4 C23 C22 108.4(5) . . ? C23 C24 C25 116.9(5) . . ? C26 C25 C24 121.5(6) . . ? C27 C26 C25 121.4(6) . . ? C26 C27 C22 117.1(5) . . ? N6 C28 C29 108.4(4) . . ? N7 C29 N8 112.9(4) . . ? N7 C29 C28 122.6(5) . . ? N8 C29 C28 124.5(5) . . ? N7 C30 C31 108.8(4) . . ? N7 C30 C35 130.5(5) . . ? C31 C30 C35 120.7(5) . . ? N8 C31 C32 132.0(5) . . ? N8 C31 C30 105.5(4) . . ? C32 C31 C30 122.4(5) . . ? C33 C32 C31 116.7(5) . . ? C32 C33 C34 121.4(5) . . ? C35 C34 C33 122.2(5) . . ? C34 C35 C30 116.5(5) . . ? N6 C36 C37 109.1(4) . . ? N9 C37 N10 112.9(5) . . ? N9 C37 C36 124.0(5) . . ? N10 C37 C36 123.0(4) . . ? C39 C38 C43 121.7(5) . . ? C39 C38 N9 107.5(5) . . ? C43 C38 N9 130.7(5) . . ? N10 C39 C38 106.6(5) . . ? N10 C39 C40 131.8(5) . . ? C38 C39 C40 121.6(5) . . ? C41 C40 C39 117.1(6) . . ? C40 C41 C42 121.0(5) . . ? C43 C42 C41 122.4(6) . . ? C42 C43 C38 116.2(5) . . ? O3 C44 C45 103.0(10) . . ? O4 C46 C47 108.5(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Zn1 Zn2 N9 79.2(2) . . . . ? N2 Zn1 Zn2 N9 170.4(2) . . . . ? Cl1 Zn1 Zn2 N9 -73.38(13) . . . . ? Cl2 Zn1 Zn2 N9 16.80(14) . . . . ? N1 Zn1 Zn2 N9 -176.75(17) . . . . ? N4 Zn1 Zn2 N7 -156.9(2) . . . . ? N2 Zn1 Zn2 N7 -65.7(2) . . . . ? Cl1 Zn1 Zn2 N7 50.51(16) . . . . ? Cl2 Zn1 Zn2 N7 140.69(16) . . . . ? N1 Zn1 Zn2 N7 -52.9(2) . . . . ? N4 Zn1 Zn2 O1 -99.0(2) . . . . ? N2 Zn1 Zn2 O1 -7.8(2) . . . . ? Cl1 Zn1 Zn2 O1 108.34(17) . . . . ? Cl2 Zn1 Zn2 O1 -161.47(18) . . . . ? N1 Zn1 Zn2 O1 5.0(2) . . . . ? N4 Zn1 Zn2 Cl3 -23.98(17) . . . . ? N2 Zn1 Zn2 Cl3 67.21(16) . . . . ? Cl1 Zn1 Zn2 Cl3 -176.61(6) . . . . ? Cl2 Zn1 Zn2 Cl3 -86.42(7) . . . . ? N1 Zn1 Zn2 Cl3 80.02(13) . . . . ? N4 Zn1 Zn2 N6 159.1(2) . . . . ? N2 Zn1 Zn2 N6 -109.75(19) . . . . ? Cl1 Zn1 Zn2 N6 6.42(11) . . . . ? Cl2 Zn1 Zn2 N6 96.61(12) . . . . ? N1 Zn1 Zn2 N6 -96.94(16) . . . . ? N9 Zn2 O1 C9 -51.0(4) . . . . ? N7 Zn2 O1 C9 88.4(3) . . . . ? Cl3 Zn2 O1 C9 -164.0(3) . . . . ? N6 Zn2 O1 C9 16.3(3) . . . . ? Zn1 Zn2 O1 C9 -49.1(3) . . . . ? N4 Zn1 N1 C12 -146.1(4) . . . . ? N2 Zn1 N1 C12 -22.2(3) . . . . ? Cl1 Zn1 N1 C12 102.6(3) . . . . ? Cl2 Zn1 N1 C12 -86.5(6) . . . . ? Zn2 Zn1 N1 C12 168.5(4) . . . . ? N4 Zn1 N1 C20 -30.7(3) . . . . ? N2 Zn1 N1 C20 93.2(3) . . . . ? Cl1 Zn1 N1 C20 -142.0(3) . . . . ? Cl2 Zn1 N1 C20 29.0(7) . . . . ? Zn2 Zn1 N1 C20 -76.1(3) . . . . ? N4 Zn1 N1 C10 94.9(4) . . . . ? N2 Zn1 N1 C10 -141.2(4) . . . . ? Cl1 Zn1 N1 C10 -16.4(3) . . . . ? Cl2 Zn1 N1 C10 154.5(4) . . . . ? Zn2 Zn1 N1 C10 49.5(3) . . . . ? N4 Zn1 N2 C13 71.0(4) . . . . ? Cl1 Zn1 N2 C13 -67.8(4) . . . . ? Cl2 Zn1 N2 C13 179.1(4) . . . . ? N1 Zn1 N2 C13 9.1(4) . . . . ? Zn2 Zn1 N2 C13 19.8(5) . . . . ? N4 Zn1 N2 C14 -105.7(5) . . . . ? Cl1 Zn1 N2 C14 115.5(5) . . . . ? Cl2 Zn1 N2 C14 2.4(5) . . . . ? N1 Zn1 N2 C14 -167.6(5) . . . . ? Zn2 Zn1 N2 C14 -156.9(4) . . . . ? N2 Zn1 N4 C21 -47.9(5) . . . . ? Cl1 Zn1 N4 C21 96.0(4) . . . . ? Cl2 Zn1 N4 C21 -156.2(4) . . . . ? N1 Zn1 N4 C21 14.2(4) . . . . ? Zn2 Zn1 N4 C21 68.8(4) . . . . ? N2 Zn1 N4 C23 146.8(5) . . . . ? Cl1 Zn1 N4 C23 -69.3(5) . . . . ? Cl2 Zn1 N4 C23 38.5(5) . . . . ? N1 Zn1 N4 C23 -151.1(5) . . . . ? Zn2 Zn1 N4 C23 -96.6(5) . . . . ? N9 Zn2 N6 C28 -106.4(3) . . . . ? N7 Zn2 N6 C28 21.4(3) . . . . ? O1 Zn2 N6 C28 131.6(3) . . . . ? Cl3 Zn2 N6 C28 126.7(14) . . . . ? Zn1 Zn2 N6 C28 168.2(3) . . . . ? N9 Zn2 N6 C36 14.3(3) . . . . ? N7 Zn2 N6 C36 142.2(3) . . . . ? O1 Zn2 N6 C36 -107.7(3) . . . . ? Cl3 Zn2 N6 C36 -112.6(14) . . . . ? Zn1 Zn2 N6 C36 -71.1(3) . . . . ? N9 Zn2 N6 C11 135.1(3) . . . . ? N7 Zn2 N6 C11 -97.0(3) . . . . ? O1 Zn2 N6 C11 13.1(3) . . . . ? Cl3 Zn2 N6 C11 8.2(16) . . . . ? Zn1 Zn2 N6 C11 49.7(3) . . . . ? N9 Zn2 N7 C29 58.9(4) . . . . ? O1 Zn2 N7 C29 -77.7(4) . . . . ? Cl3 Zn2 N7 C29 178.1(3) . . . . ? N6 Zn2 N7 C29 -6.1(4) . . . . ? Zn1 Zn2 N7 C29 -46.2(4) . . . . ? N9 Zn2 N7 C30 -134.3(5) . . . . ? O1 Zn2 N7 C30 89.1(5) . . . . ? Cl3 Zn2 N7 C30 -15.1(5) . . . . ? N6 Zn2 N7 C30 160.7(5) . . . . ? Zn1 Zn2 N7 C30 120.6(4) . . . . ? N7 Zn2 N9 C37 -70.2(4) . . . . ? O1 Zn2 N9 C37 62.2(4) . . . . ? Cl3 Zn2 N9 C37 171.5(4) . . . . ? N6 Zn2 N9 C37 -5.0(4) . . . . ? Zn1 Zn2 N9 C37 61.0(4) . . . . ? N7 Zn2 N9 C38 101.3(5) . . . . ? O1 Zn2 N9 C38 -126.3(5) . . . . ? Cl3 Zn2 N9 C38 -17.0(5) . . . . ? N6 Zn2 N9 C38 166.5(5) . . . . ? Zn1 Zn2 N9 C38 -127.5(5) . . . . ? Zn2 O1 C9 C11 -44.0(5) . . . . ? Zn2 O1 C9 C10 -165.5(3) . . . . ? C12 N1 C10 C9 -175.6(4) . . . . ? C20 N1 C10 C9 59.1(6) . . . . ? Zn1 N1 C10 C9 -58.9(5) . . . . ? O1 C9 C10 N1 -83.4(5) . . . . ? C11 C9 C10 N1 155.0(4) . . . . ? C28 N6 C11 C9 -152.7(4) . . . . ? C36 N6 C11 C9 78.9(5) . . . . ? Zn2 N6 C11 C9 -38.6(4) . . . . ? O1 C9 C11 N6 54.9(5) . . . . ? C10 C9 C11 N6 178.5(4) . . . . ? C20 N1 C12 C13 -76.7(5) . . . . ? C10 N1 C12 C13 156.2(4) . . . . ? Zn1 N1 C12 C13 29.8(5) . . . . ? C14 N2 C13 N3 1.1(6) . . . . ? Zn1 N2 C13 N3 -176.5(3) . . . . ? C14 N2 C13 C12 -175.6(5) . . . . ? Zn1 N2 C13 C12 6.8(7) . . . . ? C15 N3 C13 N2 -0.5(6) . . . . ? C15 N3 C13 C12 176.3(5) . . . . ? N1 C12 C13 N2 -29.2(7) . . . . ? N1 C12 C13 N3 154.3(5) . . . . ? C13 N2 C14 C16 -179.6(6) . . . . ? Zn1 N2 C14 C16 -2.5(9) . . . . ? C13 N2 C14 C15 -1.4(6) . . . . ? Zn1 N2 C14 C15 175.7(4) . . . . ? C13 N3 C15 C19 -178.2(7) . . . . ? C13 N3 C15 C14 -0.4(6) . . . . ? C16 C14 C15 C19 -2.5(9) . . . . ? N2 C14 C15 C19 179.1(6) . . . . ? C16 C14 C15 N3 179.5(5) . . . . ? N2 C14 C15 N3 1.1(6) . . . . ? C15 C14 C16 C17 1.6(9) . . . . ? N2 C14 C16 C17 179.7(6) . . . . ? C14 C16 C17 C18 -0.7(10) . . . . ? C16 C17 C18 C19 0.5(12) . . . . ? C17 C18 C19 C15 -1.2(11) . . . . ? N3 C15 C19 C18 179.6(7) . . . . ? C14 C15 C19 C18 2.2(10) . . . . ? C12 N1 C20 C21 148.3(4) . . . . ? C10 N1 C20 C21 -88.6(5) . . . . ? Zn1 N1 C20 C21 39.6(4) . . . . ? C23 N4 C21 N5 -2.3(6) . . . . ? Zn1 N4 C21 N5 -171.4(4) . . . . ? C23 N4 C21 C20 175.0(5) . . . . ? Zn1 N4 C21 C20 6.0(7) . . . . ? C22 N5 C21 N4 2.7(7) . . . . ? C22 N5 C21 C20 -174.7(5) . . . . ? N1 C20 C21 N4 -37.5(7) . . . . ? N1 C20 C21 N5 139.6(5) . . . . ? C21 N5 C22 C27 175.2(6) . . . . ? C21 N5 C22 C23 -1.8(6) . . . . ? C21 N4 C23 C24 -178.2(6) . . . . ? Zn1 N4 C23 C24 -11.4(10) . . . . ? C21 N4 C23 C22 1.1(6) . . . . ? Zn1 N4 C23 C22 167.9(4) . . . . ? N5 C22 C23 C24 179.8(5) . . . . ? C27 C22 C23 C24 2.4(9) . . . . ? N5 C22 C23 N4 0.4(6) . . . . ? C27 C22 C23 N4 -176.9(5) . . . . ? N4 C23 C24 C25 177.8(6) . . . . ? C22 C23 C24 C25 -1.4(9) . . . . ? C23 C24 C25 C26 -0.3(10) . . . . ? C24 C25 C26 C27 1.1(11) . . . . ? C25 C26 C27 C22 -0.2(10) . . . . ? N5 C22 C27 C26 -178.1(6) . . . . ? C23 C22 C27 C26 -1.6(9) . . . . ? C36 N6 C28 C29 -148.4(4) . . . . ? C11 N6 C28 C29 83.3(5) . . . . ? Zn2 N6 C28 C29 -30.9(4) . . . . ? C30 N7 C29 N8 -2.5(6) . . . . ? Zn2 N7 C29 N8 168.3(3) . . . . ? C30 N7 C29 C28 177.4(4) . . . . ? Zn2 N7 C29 C28 -11.9(6) . . . . ? C31 N8 C29 N7 1.0(6) . . . . ? C31 N8 C29 C28 -178.8(5) . . . . ? N6 C28 C29 N7 31.7(6) . . . . ? N6 C28 C29 N8 -148.4(5) . . . . ? C29 N7 C30 C31 3.0(5) . . . . ? Zn2 N7 C30 C31 -164.9(4) . . . . ? C29 N7 C30 C35 -178.4(5) . . . . ? Zn2 N7 C30 C35 13.8(8) . . . . ? C29 N8 C31 C32 -178.4(5) . . . . ? C29 N8 C31 C30 0.9(5) . . . . ? N7 C30 C31 N8 -2.4(5) . . . . ? C35 C30 C31 N8 178.8(5) . . . . ? N7 C30 C31 C32 177.0(5) . . . . ? C35 C30 C31 C32 -1.8(8) . . . . ? N8 C31 C32 C33 -179.2(5) . . . . ? C30 C31 C32 C33 1.5(8) . . . . ? C31 C32 C33 C34 -0.7(8) . . . . ? C32 C33 C34 C35 0.1(9) . . . . ? C33 C34 C35 C30 -0.3(8) . . . . ? N7 C30 C35 C34 -177.4(5) . . . . ? C31 C30 C35 C34 1.1(7) . . . . ? C28 N6 C36 C37 96.2(5) . . . . ? C11 N6 C36 C37 -135.9(5) . . . . ? Zn2 N6 C36 C37 -19.7(5) . . . . ? C38 N9 C37 N10 -0.9(6) . . . . ? Zn2 N9 C37 N10 172.9(3) . . . . ? C38 N9 C37 C36 -179.9(5) . . . . ? Zn2 N9 C37 C36 -6.1(7) . . . . ? C39 N10 C37 N9 0.6(6) . . . . ? C39 N10 C37 C36 179.6(5) . . . . ? N6 C36 C37 N9 19.2(7) . . . . ? N6 C36 C37 N10 -159.7(5) . . . . ? C37 N9 C38 C39 0.9(6) . . . . ? Zn2 N9 C38 C39 -171.3(4) . . . . ? C37 N9 C38 C43 179.3(6) . . . . ? Zn2 N9 C38 C43 7.0(9) . . . . ? C37 N10 C39 C38 0.1(6) . . . . ? C37 N10 C39 C40 -177.6(6) . . . . ? C43 C38 C39 N10 -179.1(5) . . . . ? N9 C38 C39 N10 -0.6(6) . . . . ? C43 C38 C39 C40 -1.2(9) . . . . ? N9 C38 C39 C40 177.4(5) . . . . ? N10 C39 C40 C41 178.4(6) . . . . ? C38 C39 C40 C41 1.0(9) . . . . ? C39 C40 C41 C42 -0.1(9) . . . . ? C40 C41 C42 C43 -0.6(9) . . . . ? C41 C42 C43 C38 0.4(9) . . . . ? C39 C38 C43 C42 0.4(8) . . . . ? N9 C38 C43 C42 -177.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.328 _refine_diff_density_min -0.786 _refine_diff_density_rms 0.150