Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_seebom _database_code_CSD 156428 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Seebacher, Jan' 'Shu, Mouhai' 'Vahrenkamp, H.' _publ_contact_author_name 'Prof. Dr. Heinrich Vahrenkamp' _publ_contact_author_address ; Prof. Dr. Heinrich Vahrenkamp Institut fuer Anorganische und Analytische Chemie Universitaet Freiburg Albertstr. 21, D-79104 Freiburg, Germany ; _publ_contact_author_email 'vahrenka@uni-freiburg.de' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NS2-ethanol complex _chemical_melting_point 199 _chemical_formula_moiety C36 H46 B Cl N6 O9 S2 Zn _chemical_formula_sum 'C36 H46 B Cl N6 O9 S2 Zn' _chemical_formula_weight 882.54 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' 'B' 'B' 0.0013 0.0007 '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' 'S' 'S' 0.1246 0.1234 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9624(13) _cell_length_b 14.1310(16) _cell_length_c 14.8340(17) _cell_angle_alpha 101.011(2) _cell_angle_beta 109.568(2) _cell_angle_gamma 94.234(2) _cell_volume 2101.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description isometric _exptl_crystal_colour colourless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 0.805 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19203 _diffrn_reflns_av_R_equivalents 0.0434 _diffrn_reflns_av_sigmaI/netI 0.0971 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 28.32 _reflns_number_total 9895 _reflns_number_gt 5057 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0990P)^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 9895 _refine_ls_number_parameters 509 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1297 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.1872 _refine_ls_wR_factor_gt 0.1523 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.939 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.70897(4) 0.25475(4) 0.27678(4) 0.03487(16) Uani 1 1 d . . . N1 N 0.4432(3) 0.1594(2) 0.0707(2) 0.0327(8) Uani 1 1 d . . . N2 N 0.3825(3) 0.0242(3) 0.1049(2) 0.0349(8) Uani 1 1 d . . . N3 N 0.4656(3) 0.3457(3) 0.1381(3) 0.0357(8) Uani 1 1 d . . . N4 N 0.4528(3) 0.4731(3) 0.2430(3) 0.0362(8) Uani 1 1 d . . . N5 N 0.6443(3) 0.2712(2) 0.0802(3) 0.0341(8) Uani 1 1 d . . . N6 N 0.7336(3) 0.2302(2) 0.1463(3) 0.0347(8) Uani 1 1 d . . . S1 S 0.52501(10) 0.16201(8) 0.26955(8) 0.0372(3) Uani 1 1 d . . . S2 S 0.69461(10) 0.41963(8) 0.30017(9) 0.0429(3) Uani 1 1 d . . . O1 O 0.1382(3) -0.0575(2) 0.0812(2) 0.0468(8) Uani 1 1 d . . . O2 O 0.3193(3) 0.4697(2) 0.3617(2) 0.0503(8) Uani 1 1 d . . . O3 O 0.8515(3) 0.2307(3) 0.3891(2) 0.0520(9) Uani 1 1 d . . . H3 H 0.8310 0.1784 0.4159 0.062 Uiso 1 1 calc R . . O6 O 0.9444(7) 0.6464(5) 0.0841(4) 0.152(3) Uani 1 1 d . . . H6 H 0.9147 0.6874 0.1169 0.228 Uiso 1 1 calc R . . O7 O 0.8355(7) 0.0592(5) 0.4236(5) 0.161(3) Uani 1 1 d . . . H7 H 0.8785 0.0162 0.4080 0.241 Uiso 1 1 calc R . . O41 O 0.8115(5) 0.9145(3) 0.2520(3) 0.0952(15) Uani 1 1 d . . . O42 O 0.9673(5) 0.8122(5) 0.2796(5) 0.134(2) Uani 1 1 d . . . O43 O 0.8227(7) 0.8098(7) 0.3543(7) 0.206(4) Uani 1 1 d . . . O44 O 0.7504(9) 0.7525(5) 0.1937(7) 0.269(7) Uani 1 1 d . . . B1 B 0.4996(5) 0.2640(4) 0.0681(4) 0.0368(11) Uani 1 1 d . . . H1 H 0.452(4) 0.268(3) -0.002(3) 0.028(10) Uiso 1 1 d . . . C1 C 0.4505(4) 0.1155(3) 0.1441(3) 0.0338(9) Uani 1 1 d . . . C2 C 0.3315(4) 0.0106(3) 0.0042(3) 0.0407(11) Uani 1 1 d . . . H2A H 0.2802 -0.0469 -0.0416 0.049 Uiso 1 1 calc R . . C3 C 0.3684(4) 0.0941(3) -0.0170(3) 0.0393(10) Uani 1 1 d . . . H3A H 0.3471 0.1064 -0.0808 0.047 Uiso 1 1 calc R . . C4 C 0.3651(4) -0.0480(3) 0.1564(3) 0.0368(10) Uani 1 1 d . . . C5 C 0.2391(4) -0.0891(3) 0.1450(3) 0.0415(11) Uani 1 1 d . . . C6 C 0.2255(5) -0.1586(4) 0.1972(4) 0.0534(13) Uani 1 1 d . . . H6B H 0.1409 -0.1866 0.1912 0.064 Uiso 1 1 calc R . . C7 C 0.3362(6) -0.1867(4) 0.2580(4) 0.0633(15) Uani 1 1 d . . . H7B H 0.3264 -0.2337 0.2941 0.076 Uiso 1 1 calc R . . C8 C 0.4600(5) -0.1481(4) 0.2673(4) 0.0583(14) Uani 1 1 d . . . H8A H 0.5350 -0.1691 0.3081 0.070 Uiso 1 1 calc R . . C9 C 0.4731(5) -0.0786(3) 0.2166(4) 0.0480(12) Uani 1 1 d . . . H9A H 0.5582 -0.0511 0.2231 0.058 Uiso 1 1 calc R . . C10 C 0.0075(4) -0.1019(4) 0.0631(4) 0.0540(13) Uani 1 1 d . . . H10A H -0.0554 -0.0726 0.0163 0.081 Uiso 1 1 calc R . . H10B H -0.0090 -0.0914 0.1249 0.081 Uiso 1 1 calc R . . H10C H -0.0022 -0.1720 0.0357 0.081 Uiso 1 1 calc R . . C11 C 0.5341(4) 0.4105(3) 0.2241(3) 0.0356(10) Uani 1 1 d . . . C12 C 0.3315(4) 0.4464(3) 0.1696(3) 0.0425(11) Uani 1 1 d . . . H12A H 0.2565 0.4775 0.1654 0.051 Uiso 1 1 calc R . . C13 C 0.3388(4) 0.3689(3) 0.1053(3) 0.0387(10) Uani 1 1 d . . . H13A H 0.2693 0.3351 0.0471 0.046 Uiso 1 1 calc R . . C14 C 0.4845(4) 0.5517(3) 0.3281(3) 0.0377(10) Uani 1 1 d . . . C15 C 0.4110(4) 0.5483(3) 0.3887(4) 0.0422(11) Uani 1 1 d . . . C16 C 0.4382(5) 0.6245(4) 0.4701(4) 0.0502(12) Uani 1 1 d . . . H16A H 0.3893 0.6238 0.5121 0.060 Uiso 1 1 calc R . . C17 C 0.5357(5) 0.7012(4) 0.4905(4) 0.0520(13) Uani 1 1 d . . . H17A H 0.5529 0.7532 0.5462 0.062 Uiso 1 1 calc R . . C18 C 0.6087(5) 0.7035(3) 0.4311(4) 0.0499(12) Uani 1 1 d . . . H18A H 0.6773 0.7559 0.4469 0.060 Uiso 1 1 calc R . . C19 C 0.5817(4) 0.6286(3) 0.3477(4) 0.0444(11) Uani 1 1 d . . . H19A H 0.6296 0.6305 0.3051 0.053 Uiso 1 1 calc R . . C20 C 0.2423(5) 0.4632(4) 0.4229(4) 0.0592(14) Uani 1 1 d . . . H20A H 0.1790 0.4030 0.3953 0.089 Uiso 1 1 calc R . . H20B H 0.1955 0.5195 0.4255 0.089 Uiso 1 1 calc R . . H20C H 0.3001 0.4625 0.4894 0.089 Uiso 1 1 calc R . . C21 C 0.6321(5) 0.3586(4) -0.0530(4) 0.0592(14) Uani 1 1 d . . . H21A H 0.5412 0.3582 -0.0564 0.089 Uiso 1 1 calc R . . H21B H 0.6334 0.3245 -0.1167 0.089 Uiso 1 1 calc R . . H21C H 0.6751 0.4261 -0.0370 0.089 Uiso 1 1 calc R . . C22 C 0.7022(4) 0.3088(3) 0.0239(3) 0.0404(10) Uani 1 1 d . . . C23 C 0.8290(4) 0.2921(3) 0.0539(3) 0.0431(11) Uani 1 1 d . . . H23A H 0.8932 0.3104 0.0280 0.052 Uiso 1 1 calc R . . C24 C 0.8470(4) 0.2432(3) 0.1295(3) 0.0365(10) Uani 1 1 d . . . C25 C 0.9643(4) 0.2057(3) 0.1849(3) 0.0352(10) Uani 1 1 d . . . C26 C 1.0876(4) 0.2530(4) 0.1985(4) 0.0484(12) Uani 1 1 d . . . H26A H 1.0947 0.3094 0.1733 0.058 Uiso 1 1 calc R . . C27 C 1.1989(5) 0.2186(4) 0.2481(4) 0.0580(14) Uani 1 1 d . . . H27A H 1.2825 0.2516 0.2577 0.070 Uiso 1 1 calc R . . C28 C 1.1897(4) 0.1373(4) 0.2838(4) 0.0551(14) Uani 1 1 d . . . H28A H 1.2670 0.1133 0.3170 0.066 Uiso 1 1 calc R . . C29 C 1.0665(5) 0.0886(4) 0.2717(4) 0.0485(12) Uani 1 1 d . . . H29A H 1.0600 0.0327 0.2976 0.058 Uiso 1 1 calc R . . C30 C 0.9553(4) 0.1237(3) 0.2212(3) 0.0407(10) Uani 1 1 d . . . H30A H 0.8715 0.0909 0.2115 0.049 Uiso 1 1 calc R . . C31 C 0.9826(5) 0.2826(6) 0.4355(5) 0.092(2) Uani 1 1 d . . . H31A H 1.0433 0.2353 0.4543 0.110 Uiso 1 1 calc R . . H31B H 1.0060 0.3122 0.3869 0.110 Uiso 1 1 calc R . . C32 C 1.0018(7) 0.3559(5) 0.5187(5) 0.100(3) Uani 1 1 d . . . H32A H 1.0929 0.3880 0.5452 0.150 Uiso 1 1 calc R . . H32B H 0.9825 0.3272 0.5685 0.150 Uiso 1 1 calc R . . H32C H 0.9433 0.4039 0.5008 0.150 Uiso 1 1 calc R . . C33 C 0.9391(15) 0.5607(7) 0.1128(9) 0.203(7) Uani 1 1 d . . . H33A H 0.8456 0.5372 0.0976 0.243 Uiso 1 1 calc R . . H33B H 0.9695 0.5134 0.0695 0.243 Uiso 1 1 calc R . . C34 C 1.0032(11) 0.5542(8) 0.2049(7) 0.156(5) Uani 1 1 d . . . H34A H 0.9896 0.4863 0.2099 0.235 Uiso 1 1 calc R . . H34B H 0.9702 0.5955 0.2498 0.235 Uiso 1 1 calc R . . H34C H 1.0970 0.5758 0.2227 0.235 Uiso 1 1 calc R . . C35 C 0.777(2) 0.0299(9) 0.4931(8) 0.253(11) Uani 1 1 d . . . H35A H 0.7245 -0.0356 0.4608 0.304 Uiso 1 1 calc R . . H35B H 0.8496 0.0222 0.5511 0.304 Uiso 1 1 calc R . . C36 C 0.716(2) 0.074(2) 0.5196(11) 0.42(2) Uani 1 1 d . . . H36A H 0.7158 0.0601 0.5817 0.625 Uiso 1 1 calc R . . H36B H 0.6269 0.0595 0.4712 0.625 Uiso 1 1 calc R . . H36C H 0.7503 0.1428 0.5303 0.625 Uiso 1 1 calc R . . Cl1 Cl 0.83788(15) 0.82034(14) 0.26666(14) 0.0824(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0231(3) 0.0387(3) 0.0388(3) 0.0058(2) 0.0092(2) -0.0029(2) N1 0.0250(17) 0.035(2) 0.0341(19) 0.0063(16) 0.0073(14) -0.0014(14) N2 0.0279(18) 0.035(2) 0.037(2) 0.0059(16) 0.0079(15) -0.0011(15) N3 0.0248(17) 0.036(2) 0.045(2) 0.0105(17) 0.0107(16) -0.0011(15) N4 0.0321(19) 0.033(2) 0.046(2) 0.0119(17) 0.0168(17) 0.0038(15) N5 0.0303(18) 0.0308(19) 0.041(2) 0.0086(16) 0.0129(16) -0.0025(15) N6 0.0270(18) 0.034(2) 0.041(2) 0.0075(16) 0.0121(15) -0.0061(15) S1 0.0249(5) 0.0465(7) 0.0353(6) 0.0053(5) 0.0094(4) -0.0077(5) S2 0.0273(6) 0.0374(6) 0.0533(7) 0.0005(5) 0.0075(5) -0.0010(5) O1 0.0284(16) 0.046(2) 0.065(2) 0.0166(16) 0.0137(15) -0.0019(14) O2 0.0481(19) 0.044(2) 0.065(2) 0.0104(16) 0.0320(17) -0.0031(15) O3 0.0242(16) 0.074(2) 0.050(2) 0.0181(17) 0.0045(14) -0.0045(15) O6 0.152(6) 0.149(6) 0.117(5) 0.045(4) 0.008(4) -0.049(5) O7 0.169(7) 0.140(6) 0.162(7) 0.071(5) 0.021(5) 0.039(5) O41 0.100(4) 0.082(3) 0.093(3) 0.036(3) 0.015(3) 0.002(3) O42 0.088(4) 0.167(6) 0.193(6) 0.073(5) 0.086(4) 0.042(4) O43 0.137(6) 0.339(12) 0.257(9) 0.237(9) 0.117(6) 0.081(7) O44 0.247(10) 0.088(5) 0.262(10) 0.007(5) -0.147(8) -0.027(6) B1 0.031(3) 0.042(3) 0.035(3) 0.011(2) 0.009(2) 0.001(2) C1 0.022(2) 0.036(2) 0.040(2) 0.0045(19) 0.0104(18) -0.0015(17) C2 0.034(2) 0.040(3) 0.039(2) 0.002(2) 0.0075(19) -0.0042(19) C3 0.029(2) 0.046(3) 0.036(2) 0.006(2) 0.0065(18) -0.0023(19) C4 0.032(2) 0.034(2) 0.041(2) 0.0082(19) 0.0108(19) -0.0027(18) C5 0.036(2) 0.038(3) 0.049(3) 0.006(2) 0.016(2) 0.000(2) C6 0.053(3) 0.047(3) 0.060(3) 0.013(3) 0.021(3) -0.007(2) C7 0.077(4) 0.050(3) 0.060(3) 0.022(3) 0.019(3) -0.004(3) C8 0.054(3) 0.050(3) 0.067(4) 0.025(3) 0.011(3) 0.004(3) C9 0.041(3) 0.042(3) 0.054(3) 0.011(2) 0.009(2) -0.001(2) C10 0.031(2) 0.057(3) 0.068(3) 0.005(3) 0.019(2) -0.007(2) C11 0.032(2) 0.033(2) 0.043(2) 0.012(2) 0.0146(19) -0.0004(18) C12 0.029(2) 0.046(3) 0.057(3) 0.023(2) 0.015(2) 0.008(2) C13 0.026(2) 0.044(3) 0.048(3) 0.017(2) 0.0117(19) 0.0045(19) C14 0.037(2) 0.030(2) 0.048(3) 0.014(2) 0.015(2) 0.0049(19) C15 0.036(2) 0.036(3) 0.055(3) 0.016(2) 0.015(2) 0.003(2) C16 0.052(3) 0.049(3) 0.057(3) 0.013(3) 0.027(3) 0.010(2) C17 0.058(3) 0.037(3) 0.057(3) 0.007(2) 0.018(3) 0.006(2) C18 0.052(3) 0.034(3) 0.059(3) 0.013(2) 0.013(3) 0.001(2) C19 0.041(3) 0.035(3) 0.062(3) 0.019(2) 0.020(2) 0.006(2) C20 0.053(3) 0.064(4) 0.070(4) 0.015(3) 0.036(3) -0.002(3) C21 0.057(3) 0.060(4) 0.073(4) 0.035(3) 0.030(3) 0.006(3) C22 0.045(3) 0.032(2) 0.047(3) 0.008(2) 0.022(2) -0.003(2) C23 0.040(3) 0.040(3) 0.057(3) 0.012(2) 0.028(2) -0.001(2) C24 0.033(2) 0.027(2) 0.050(3) -0.0011(19) 0.023(2) -0.0049(18) C25 0.030(2) 0.034(2) 0.042(2) 0.0008(19) 0.0179(19) -0.0004(18) C26 0.034(2) 0.051(3) 0.063(3) 0.009(2) 0.024(2) -0.004(2) C27 0.030(3) 0.057(3) 0.085(4) 0.011(3) 0.022(3) -0.002(2) C28 0.026(2) 0.059(3) 0.069(3) 0.003(3) 0.009(2) 0.005(2) C29 0.039(3) 0.047(3) 0.056(3) 0.011(2) 0.013(2) 0.002(2) C30 0.032(2) 0.039(3) 0.045(3) 0.004(2) 0.011(2) -0.0039(19) C31 0.031(3) 0.136(7) 0.071(4) -0.018(4) -0.001(3) -0.018(3) C32 0.073(5) 0.096(6) 0.101(6) -0.027(4) 0.026(4) -0.015(4) C33 0.35(2) 0.077(7) 0.138(10) 0.047(7) 0.029(11) 0.013(9) C34 0.206(12) 0.153(10) 0.106(7) 0.034(7) 0.032(7) 0.102(9) C35 0.54(3) 0.123(10) 0.073(7) 0.041(7) 0.075(13) -0.003(14) C36 0.45(3) 0.69(5) 0.096(10) 0.005(16) 0.055(14) 0.45(3) Cl1 0.0551(9) 0.0915(13) 0.0981(13) 0.0525(10) 0.0112(9) -0.0064(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O3 1.970(3) . ? Zn1 N6 2.012(3) . ? Zn1 S1 2.2818(11) . ? Zn1 S2 2.3143(13) . ? N1 C1 1.336(5) . ? N1 C3 1.389(5) . ? N1 B1 1.573(6) . ? N2 C1 1.356(5) . ? N2 C2 1.376(5) . ? N2 C4 1.425(5) . ? N3 C11 1.357(5) . ? N3 C13 1.397(5) . ? N3 B1 1.553(6) . ? N4 C11 1.358(5) . ? N4 C12 1.377(5) . ? N4 C14 1.435(5) . ? N5 C22 1.363(5) . ? N5 N6 1.383(5) . ? N5 B1 1.529(6) . ? N6 C24 1.354(5) . ? S1 C1 1.731(4) . ? S2 C11 1.722(4) . ? O1 C5 1.362(5) . ? O1 C10 1.436(5) . ? O2 C15 1.342(5) . ? O2 C20 1.441(5) . ? O3 C31 1.438(6) . ? O6 C33 1.361(10) . ? O7 C35 1.489(15) . ? O41 Cl1 1.423(5) . ? O42 Cl1 1.383(5) . ? O43 Cl1 1.398(7) . ? O44 Cl1 1.335(6) . ? C2 C3 1.347(6) . ? C4 C9 1.379(6) . ? C4 C5 1.400(6) . ? C5 C6 1.389(7) . ? C6 C7 1.386(7) . ? C7 C8 1.377(8) . ? C8 C9 1.372(7) . ? C12 C13 1.334(6) . ? C14 C19 1.379(6) . ? C14 C15 1.398(6) . ? C15 C16 1.386(7) . ? C16 C17 1.377(7) . ? C17 C18 1.377(7) . ? C18 C19 1.396(7) . ? C21 C22 1.480(7) . ? C22 C23 1.363(6) . ? C23 C24 1.394(6) . ? C24 C25 1.472(6) . ? C25 C30 1.378(6) . ? C25 C26 1.396(6) . ? C26 C27 1.374(7) . ? C27 C28 1.364(7) . ? C28 C29 1.408(7) . ? C29 C30 1.383(6) . ? C31 C32 1.395(8) . ? C33 C34 1.336(12) . ? C35 C36 1.06(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Zn1 N6 116.85(14) . . ? O3 Zn1 S1 105.39(10) . . ? N6 Zn1 S1 111.69(10) . . ? O3 Zn1 S2 109.79(11) . . ? N6 Zn1 S2 100.18(11) . . ? S1 Zn1 S2 113.18(5) . . ? C1 N1 C3 107.9(4) . . ? C1 N1 B1 132.8(3) . . ? C3 N1 B1 119.3(4) . . ? C1 N2 C2 108.7(4) . . ? C1 N2 C4 127.2(4) . . ? C2 N2 C4 124.1(4) . . ? C11 N3 C13 107.4(4) . . ? C11 N3 B1 135.3(4) . . ? C13 N3 B1 117.0(4) . . ? C11 N4 C12 109.1(4) . . ? C11 N4 C14 126.1(4) . . ? C12 N4 C14 124.7(4) . . ? C22 N5 N6 109.9(3) . . ? C22 N5 B1 126.8(4) . . ? N6 N5 B1 123.0(3) . . ? C24 N6 N5 106.0(3) . . ? C24 N6 Zn1 127.6(3) . . ? N5 N6 Zn1 111.0(3) . . ? C1 S1 Zn1 101.20(14) . . ? C11 S2 Zn1 97.82(15) . . ? C5 O1 C10 117.7(4) . . ? C15 O2 C20 117.4(4) . . ? C31 O3 Zn1 128.0(4) . . ? N5 B1 N3 115.1(4) . . ? N5 B1 N1 111.4(4) . . ? N3 B1 N1 112.1(4) . . ? N1 C1 N2 108.2(4) . . ? N1 C1 S1 128.9(3) . . ? N2 C1 S1 122.8(3) . . ? C3 C2 N2 106.9(4) . . ? C2 C3 N1 108.2(4) . . ? C9 C4 C5 119.9(4) . . ? C9 C4 N2 119.7(4) . . ? C5 C4 N2 120.4(4) . . ? O1 C5 C6 125.1(4) . . ? O1 C5 C4 116.0(4) . . ? C6 C5 C4 119.0(4) . . ? C7 C6 C5 119.6(5) . . ? C8 C7 C6 121.4(5) . . ? C9 C8 C7 118.8(5) . . ? C8 C9 C4 121.2(5) . . ? N3 C11 N4 107.5(4) . . ? N3 C11 S2 129.6(3) . . ? N4 C11 S2 122.9(3) . . ? C13 C12 N4 107.4(4) . . ? C12 C13 N3 108.6(4) . . ? C19 C14 C15 121.5(4) . . ? C19 C14 N4 121.0(4) . . ? C15 C14 N4 117.5(4) . . ? O2 C15 C16 125.9(4) . . ? O2 C15 C14 115.7(4) . . ? C16 C15 C14 118.4(4) . . ? C17 C16 C15 120.5(5) . . ? C18 C17 C16 120.8(5) . . ? C17 C18 C19 119.9(5) . . ? C14 C19 C18 118.9(5) . . ? N5 C22 C23 107.4(4) . . ? N5 C22 C21 122.8(4) . . ? C23 C22 C21 129.9(4) . . ? C22 C23 C24 107.4(4) . . ? N6 C24 C23 109.3(4) . . ? N6 C24 C25 121.4(4) . . ? C23 C24 C25 129.3(4) . . ? C30 C25 C26 119.2(4) . . ? C30 C25 C24 121.8(4) . . ? C26 C25 C24 119.0(4) . . ? C27 C26 C25 120.4(5) . . ? C28 C27 C26 120.3(5) . . ? C27 C28 C29 120.5(5) . . ? C30 C29 C28 118.6(5) . . ? C25 C30 C29 121.0(4) . . ? C32 C31 O3 114.7(6) . . ? C34 C33 O6 122.1(11) . . ? C36 C35 O7 121(2) . . ? O44 Cl1 O42 114.9(6) . . ? O44 Cl1 O43 107.5(7) . . ? O42 Cl1 O43 105.9(4) . . ? O44 Cl1 O41 109.3(4) . . ? O42 Cl1 O41 110.1(3) . . ? O43 Cl1 O41 108.9(5) . . ? _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.772 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.092