# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Erwan Galardon' _publ_contact_author_email ERWAN.GALARDON@PARISDESCARTES.FR _publ_section_title ; New Fluorescent Zinc Complexes: Towards Specific Sensors for Hydrogen Sulfide in Solution ; loop_ _publ_author_name 'Erwan Galardon' 'Isabelle artaud' 'Pascal Roussel' 'Alain Tomas' # Attachment 'Complex1.cif' data_erw _database_code_depnum_ccdc_archive 'CCDC 725163' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H35 B N6 O3 Zn' _chemical_formula_weight 723.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn 0.2839 1.4301 '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' O O 0.0106 0.0060 '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' 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' _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 10.902(1) _cell_length_b 11.137(1) _cell_length_c 16.913(1) _cell_angle_alpha 81.85(2) _cell_angle_beta 79.07(2) _cell_angle_gamma 61.13(2) _cell_volume 1762.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9905 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 26.8 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max .40 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 0.745 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.641 _exptl_absorpt_correction_T_max 0.742 _exptl_absorpt_process_details 'SADABS 2008/1, Siemmens, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Bruker Smart' _diffrn_measurement_device_type area _diffrn_measurement_method '\f scans, and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45928 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.19 _reflns_number_total 7841 _reflns_number_gt 6666 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2007) ' _computing_cell_refinement 'SAINT (Bruker, 2007) ' _computing_data_reduction 'SAINT (Bruker, 2007) ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (III) ' _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^)+(0.0503P)^2^+1.0947P] 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 7841 _refine_ls_number_parameters 476 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0969 _refine_ls_wR_factor_gt 0.0905 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _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 0.22814(2) 0.17324(2) 0.251997(12) 0.02023(7) Uani 1 1 d . . . O1 O 0.27299(14) 0.22992(14) 0.33701(8) 0.0250(3) Uani 1 1 d . . . O2 O 0.64076(16) 0.29417(16) 0.17172(9) 0.0346(3) Uani 1 1 d . . . O3 O 0.79984(19) 0.3323(2) 0.08606(12) 0.0576(5) Uani 1 1 d . . . N1 N 0.19092(16) 0.28602(15) 0.14531(9) 0.0207(3) Uani 1 1 d . . . N2 N 0.36808(16) -0.00825(16) 0.20059(9) 0.0213(3) Uani 1 1 d . . . N3 N 0.06829(17) 0.12650(16) 0.25980(9) 0.0227(3) Uani 1 1 d . . . N4 N 0.16065(16) 0.22506(15) 0.09176(9) 0.0195(3) Uani 1 1 d . . . N5 N 0.33044(17) -0.01756(15) 0.12973(9) 0.0211(3) Uani 1 1 d . . . N6 N 0.07237(17) 0.07840(16) 0.18807(9) 0.0220(3) Uani 1 1 d . . . B1 B 0.1759(2) 0.0793(2) 0.11223(13) 0.0214(4) Uani 1 1 d D . . H1 H 0.156(2) 0.044(2) 0.0630(12) 0.026 Uiso 1 1 d D . . C1 C 0.19211(19) 0.39885(18) 0.10610(11) 0.0204(4) Uani 1 1 d . . . C2 C 0.16339(19) 0.41097(19) 0.02743(11) 0.0211(4) Uani 1 1 d D . . H2 H 0.159(2) 0.4821(18) -0.0128(11) 0.025 Uiso 1 1 d D . . C3 C 0.14228(18) 0.30023(19) 0.02083(11) 0.0198(4) Uani 1 1 d . . . C4 C 0.1000(2) 0.2637(2) -0.04742(11) 0.0242(4) Uani 1 1 d . . . H4A H 0.1740 0.1738 -0.0656 0.029 Uiso 1 1 calc R . . H4B H 0.0874 0.3333 -0.0921 0.029 Uiso 1 1 calc R . . H4C H 0.0110 0.2600 -0.0294 0.029 Uiso 1 1 calc R . . C5 C 0.2195(2) 0.49271(19) 0.14474(12) 0.0243(4) Uani 1 1 d . . . C6 C 0.3166(3) 0.5354(2) 0.10447(13) 0.0353(5) Uani 1 1 d . . . H6 H 0.3619 0.5066 0.0518 0.042 Uiso 1 1 calc R . . C7 C 0.3477(3) 0.6197(3) 0.14059(16) 0.0458(6) Uani 1 1 d . . . H7 H 0.4168 0.6456 0.1135 0.055 Uiso 1 1 calc R . . C8 C 0.2788(3) 0.6660(2) 0.21569(17) 0.0474(7) Uani 1 1 d . . . H8 H 0.2992 0.7248 0.2401 0.057 Uiso 1 1 calc R . . C9 C 0.1793(3) 0.6265(3) 0.25559(17) 0.0487(7) Uani 1 1 d . . . H9 H 0.1309 0.6593 0.3072 0.058 Uiso 1 1 calc R . . C10 C 0.1501(2) 0.5393(2) 0.22052(14) 0.0348(5) Uani 1 1 d . . . H10 H 0.0828 0.5116 0.2484 0.042 Uiso 1 1 calc R . . C11 C 0.5019(2) -0.10670(19) 0.20329(11) 0.0218(4) Uani 1 1 d . . . C12 C 0.5515(2) -0.17823(19) 0.13262(12) 0.0237(4) Uani 1 1 d D . . H12 H 0.6419(16) -0.2564(17) 0.1208(13) 0.028 Uiso 1 1 d D . . C13 C 0.4411(2) -0.11813(19) 0.08711(11) 0.0223(4) Uani 1 1 d . . . C14 C 0.4357(2) -0.1482(2) 0.00464(12) 0.0278(4) Uani 1 1 d . . . H14A H 0.3562 -0.1672 0.0067 0.033 Uiso 1 1 calc R . . H14B H 0.5242 -0.2284 -0.0139 0.033 Uiso 1 1 calc R . . H14C H 0.4230 -0.0686 -0.0328 0.033 Uiso 1 1 calc R . . C15 C 0.5709(2) -0.12753(19) 0.27462(11) 0.0223(4) Uani 1 1 d . . . C16 C 0.4904(2) -0.0953(2) 0.35055(12) 0.0281(4) Uani 1 1 d . . . H16 H 0.3907 -0.0592 0.3558 0.034 Uiso 1 1 calc R . . C17 C 0.5535(2) -0.1152(2) 0.41826(13) 0.0331(5) Uani 1 1 d . . . H17 H 0.4972 -0.0935 0.4696 0.040 Uiso 1 1 calc R . . C18 C 0.6985(3) -0.1665(2) 0.41149(13) 0.0345(5) Uani 1 1 d . . . H18 H 0.7417 -0.1788 0.4578 0.041 Uiso 1 1 calc R . . C19 C 0.7801(2) -0.2000(2) 0.33639(13) 0.0343(5) Uani 1 1 d . . . H19 H 0.8797 -0.2360 0.3315 0.041 Uiso 1 1 calc R . . C20 C 0.7173(2) -0.1812(2) 0.26855(12) 0.0284(4) Uani 1 1 d . . . H20 H 0.7742 -0.2049 0.2176 0.034 Uiso 1 1 calc R . . C21 C -0.0344(2) 0.1129(2) 0.31197(12) 0.0263(4) Uani 1 1 d . . . C22 C -0.0962(2) 0.0567(2) 0.27411(13) 0.0302(4) Uani 1 1 d D . . H22 H -0.176(2) 0.040(2) 0.2983(14) 0.036 Uiso 1 1 d D . . C23 C -0.0272(2) 0.0363(2) 0.19636(12) 0.0272(4) Uani 1 1 d . . . C24 C -0.0525(3) -0.0190(3) 0.12921(14) 0.0389(5) Uani 1 1 d . . . H24A H -0.0748 0.0491 0.0835 0.047 Uiso 1 1 calc R . . H24B H -0.1320 -0.0389 0.1477 0.047 Uiso 1 1 calc R . . H24C H 0.0326 -0.1036 0.1124 0.047 Uiso 1 1 calc R . . C25 C -0.0759(2) 0.1578(3) 0.39496(13) 0.0348(5) Uani 1 1 d . . . C26 C -0.0139(3) 0.2188(4) 0.42711(17) 0.0684(10) Uani 1 1 d . . . H26 H 0.0630 0.2291 0.3959 0.082 Uiso 1 1 calc R . . C27 C -0.0623(3) 0.2652(5) 0.50441(18) 0.0883(14) Uani 1 1 d . . . H27 H -0.0147 0.3017 0.5270 0.106 Uiso 1 1 calc R . . C28 C -0.1784(4) 0.2587(5) 0.54846(17) 0.0905(14) Uani 1 1 d . . . H28 H -0.2108 0.2903 0.6015 0.109 Uiso 1 1 calc R . . C29 C -0.2468(4) 0.2076(4) 0.51649(17) 0.0676(9) Uani 1 1 d . . . H29 H -0.3303 0.2078 0.5458 0.081 Uiso 1 1 calc R . . C30 C -0.1951(3) 0.1547(3) 0.44084(15) 0.0551(7) Uani 1 1 d . . . H30 H -0.2417 0.1155 0.4198 0.066 Uiso 1 1 calc R . . C31 C 0.3706(2) 0.27120(19) 0.32629(11) 0.0227(4) Uani 1 1 d . . . C32 C 0.3778(2) 0.3392(2) 0.38873(13) 0.0298(4) Uani 1 1 d . . . H32 H 0.3170 0.3489 0.4384 0.036 Uiso 1 1 calc R . . C33 C 0.4717(2) 0.3911(2) 0.37819(14) 0.0339(5) Uani 1 1 d . . . H33 H 0.4750 0.4357 0.4211 0.041 Uiso 1 1 calc R . . C34 C 0.5631(2) 0.3801(2) 0.30565(14) 0.0320(5) Uani 1 1 d . . . C35 C 0.5569(2) 0.3097(2) 0.24560(12) 0.0276(4) Uani 1 1 d . . . C36 C 0.4656(2) 0.25406(19) 0.25532(11) 0.0234(4) Uani 1 1 d . . . H36 H 0.4673 0.2040 0.2137 0.028 Uiso 1 1 calc R . . C37 C 0.7331(3) 0.3499(3) 0.15324(16) 0.0440(6) Uani 1 1 d . . . C38 C 0.7390(3) 0.4222(3) 0.21514(18) 0.0502(7) Uani 1 1 d . . . H38 H 0.8020 0.4607 0.2040 0.060 Uiso 1 1 calc R . . C39 C 0.6594(3) 0.4381(2) 0.28833(17) 0.0441(6) Uani 1 1 d . . . C40 C 0.6675(4) 0.5153(3) 0.3517(2) 0.0607(8) Uani 1 1 d . . . H40A H 0.7396 0.5450 0.3316 0.073 Uiso 1 1 calc R . . H40B H 0.6928 0.4552 0.4007 0.073 Uiso 1 1 calc R . . H40C H 0.5755 0.5959 0.3641 0.073 Uiso 1 1 calc R . . 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 0.02228(12) 0.02326(12) 0.01866(11) -0.00448(8) -0.00237(8) -0.01276(9) O1 0.0268(7) 0.0343(7) 0.0206(6) -0.0058(5) -0.0015(5) -0.0191(6) O2 0.0281(8) 0.0434(9) 0.0346(8) 0.0109(7) -0.0061(6) -0.0214(7) O3 0.0391(10) 0.0704(13) 0.0579(12) 0.0303(10) -0.0047(9) -0.0311(10) N1 0.0249(8) 0.0217(8) 0.0199(7) -0.0051(6) -0.0043(6) -0.0129(6) N2 0.0227(8) 0.0237(8) 0.0206(8) -0.0045(6) -0.0018(6) -0.0130(7) N3 0.0218(8) 0.0286(8) 0.0194(8) -0.0046(6) -0.0015(6) -0.0128(7) N4 0.0205(8) 0.0218(8) 0.0195(7) -0.0065(6) -0.0023(6) -0.0112(6) N5 0.0251(8) 0.0213(8) 0.0207(8) -0.0048(6) -0.0015(6) -0.0137(7) N6 0.0230(8) 0.0254(8) 0.0229(8) -0.0059(6) -0.0020(6) -0.0148(7) B1 0.0237(10) 0.0229(10) 0.0214(10) -0.0055(8) -0.0016(8) -0.0134(9) C1 0.0204(9) 0.0190(8) 0.0225(9) -0.0042(7) -0.0027(7) -0.0091(7) C2 0.0204(9) 0.0221(9) 0.0211(9) -0.0028(7) -0.0028(7) -0.0101(7) C3 0.0166(8) 0.0240(9) 0.0182(8) -0.0059(7) 0.0004(7) -0.0088(7) C4 0.0250(10) 0.0295(10) 0.0210(9) -0.0074(7) -0.0025(7) -0.0138(8) C5 0.0301(10) 0.0181(9) 0.0270(10) 0.0001(7) -0.0137(8) -0.0100(8) C6 0.0586(15) 0.0360(12) 0.0275(11) 0.0062(9) -0.0150(10) -0.0338(11) C7 0.0748(18) 0.0412(13) 0.0469(14) 0.0149(11) -0.0305(13) -0.0441(14) C8 0.0639(17) 0.0285(12) 0.0622(17) -0.0067(11) -0.0359(14) -0.0209(12) C9 0.0377(13) 0.0477(14) 0.0601(16) -0.0323(13) -0.0147(12) -0.0093(11) C10 0.0269(11) 0.0364(12) 0.0415(12) -0.0187(10) -0.0070(9) -0.0102(9) C11 0.0241(9) 0.0219(9) 0.0231(9) -0.0019(7) 0.0011(7) -0.0150(8) C12 0.0229(9) 0.0213(9) 0.0258(10) -0.0027(7) 0.0018(8) -0.0111(8) C13 0.0255(9) 0.0216(9) 0.0233(9) -0.0035(7) 0.0022(7) -0.0152(8) C14 0.0308(10) 0.0284(10) 0.0230(10) -0.0068(8) 0.0007(8) -0.0131(9) C15 0.0252(9) 0.0203(9) 0.0239(9) 0.0011(7) -0.0026(7) -0.0136(8) C16 0.0271(10) 0.0294(10) 0.0257(10) -0.0008(8) -0.0014(8) -0.0126(8) C17 0.0419(12) 0.0340(11) 0.0238(10) -0.0031(8) -0.0020(9) -0.0186(10) C18 0.0451(13) 0.0395(12) 0.0296(11) 0.0027(9) -0.0124(10) -0.0270(11) C19 0.0298(11) 0.0436(12) 0.0362(12) 0.0020(10) -0.0074(9) -0.0226(10) C20 0.0286(10) 0.0330(11) 0.0266(10) -0.0006(8) 0.0001(8) -0.0185(9) C21 0.0219(9) 0.0310(10) 0.0251(10) -0.0004(8) -0.0021(8) -0.0124(8) C22 0.0263(10) 0.0381(11) 0.0318(11) -0.0015(9) -0.0012(8) -0.0206(9) C23 0.0270(10) 0.0287(10) 0.0318(10) -0.0037(8) -0.0027(8) -0.0177(9) C24 0.0421(13) 0.0542(14) 0.0397(12) -0.0154(11) 0.0022(10) -0.0371(12) C25 0.0263(11) 0.0541(14) 0.0231(10) -0.0036(9) -0.0014(8) -0.0185(10) C26 0.0394(15) 0.144(3) 0.0398(14) -0.0446(18) 0.0157(12) -0.0545(19) C27 0.0500(18) 0.195(4) 0.0468(17) -0.058(2) 0.0116(14) -0.072(2) C28 0.064(2) 0.201(5) 0.0274(14) -0.037(2) 0.0119(13) -0.077(3) C29 0.065(2) 0.109(3) 0.0375(15) -0.0078(16) 0.0119(14) -0.053(2) C30 0.0670(19) 0.086(2) 0.0329(13) -0.0072(13) 0.0081(12) -0.0560(17) C31 0.0253(9) 0.0226(9) 0.0226(9) -0.0007(7) -0.0079(7) -0.0115(8) C32 0.0350(11) 0.0317(11) 0.0268(10) -0.0045(8) -0.0090(8) -0.0165(9) C33 0.0434(13) 0.0297(11) 0.0370(12) -0.0021(9) -0.0196(10) -0.0189(10) C34 0.0349(11) 0.0272(10) 0.0427(12) 0.0089(9) -0.0196(10) -0.0194(9) C35 0.0265(10) 0.0262(10) 0.0300(10) 0.0085(8) -0.0109(8) -0.0125(8) C36 0.0247(9) 0.0258(9) 0.0227(9) -0.0005(7) -0.0063(7) -0.0136(8) C37 0.0320(12) 0.0463(14) 0.0543(15) 0.0271(12) -0.0143(11) -0.0238(11) C38 0.0463(15) 0.0486(15) 0.0713(18) 0.0323(14) -0.0285(14) -0.0368(13) C39 0.0487(14) 0.0322(12) 0.0661(17) 0.0210(11) -0.0337(13) -0.0277(11) C40 0.078(2) 0.0446(15) 0.090(2) 0.0146(15) -0.0434(18) -0.0463(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.8780(13) . ? Zn1 N3 2.0236(16) . ? Zn1 N1 2.0349(16) . ? Zn1 N2 2.0461(17) . ? O1 C31 1.324(2) . ? O2 C35 1.379(3) . ? O2 C37 1.388(3) . ? O3 C37 1.213(3) . ? N1 C1 1.340(2) . ? N1 N4 1.376(2) . ? N2 C11 1.341(2) . ? N2 N5 1.370(2) . ? N3 C21 1.344(2) . ? N3 N6 1.379(2) . ? N4 C3 1.351(2) . ? N4 B1 1.544(3) . ? N5 C13 1.351(2) . ? N5 B1 1.560(3) . ? N6 C23 1.354(2) . ? N6 B1 1.542(3) . ? B1 H1 1.06(2) . ? C1 C2 1.397(3) . ? C1 C5 1.476(2) . ? C2 C3 1.382(3) . ? C2 H2 0.957(14) . ? C3 C4 1.492(2) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C10 1.388(3) . ? C5 C6 1.390(3) . ? C6 C7 1.385(3) . ? C6 H6 0.9500 . ? C7 C8 1.376(4) . ? C7 H7 0.9500 . ? C8 C9 1.386(4) . ? C8 H8 0.9500 . ? C9 C10 1.389(3) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.402(3) . ? C11 C15 1.474(3) . ? C12 C13 1.384(3) . ? C12 H12 0.957(13) . ? C13 C14 1.498(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.396(3) . ? C15 C16 1.396(3) . ? C16 C17 1.384(3) . ? C16 H16 0.9500 . ? C17 C18 1.383(3) . ? C17 H17 0.9500 . ? C18 C19 1.389(3) . ? C18 H18 0.9500 . ? C19 C20 1.386(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.394(3) . ? C21 C25 1.471(3) . ? C22 C23 1.375(3) . ? C22 H22 0.977(16) . ? C23 C24 1.492(3) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.379(4) . ? C25 C30 1.395(3) . ? C26 C27 1.386(4) . ? C26 H26 0.9500 . ? C27 C28 1.370(4) . ? C27 H27 0.9500 . ? C28 C29 1.351(5) . ? C28 H28 0.9500 . ? C29 C30 1.386(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.397(3) . ? C31 C32 1.417(3) . ? C32 C33 1.374(3) . ? C32 H32 0.9500 . ? C33 C34 1.405(3) . ? C33 H33 0.9500 . ? C34 C35 1.397(3) . ? C34 C39 1.447(3) . ? C35 C36 1.382(3) . ? C36 H36 0.9500 . ? C37 C38 1.437(4) . ? C38 C39 1.350(4) . ? C38 H38 0.9500 . ? C39 C40 1.505(4) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 N3 125.42(6) . . ? O1 Zn1 N1 121.74(6) . . ? N3 Zn1 N1 95.53(6) . . ? O1 Zn1 N2 120.44(6) . . ? N3 Zn1 N2 90.72(6) . . ? N1 Zn1 N2 94.97(6) . . ? C31 O1 Zn1 122.44(12) . . ? C35 O2 C37 121.42(19) . . ? C1 N1 N4 106.36(14) . . ? C1 N1 Zn1 141.65(13) . . ? N4 N1 Zn1 111.88(11) . . ? C11 N2 N5 107.25(15) . . ? C11 N2 Zn1 138.82(13) . . ? N5 N2 Zn1 111.48(11) . . ? C21 N3 N6 106.58(15) . . ? C21 N3 Zn1 142.85(14) . . ? N6 N3 Zn1 110.17(11) . . ? C3 N4 N1 109.94(14) . . ? C3 N4 B1 129.17(15) . . ? N1 N4 B1 119.99(15) . . ? C13 N5 N2 109.87(15) . . ? C13 N5 B1 131.25(16) . . ? N2 N5 B1 118.86(14) . . ? C23 N6 N3 109.54(15) . . ? C23 N6 B1 128.21(16) . . ? N3 N6 B1 122.23(14) . . ? N6 B1 N4 110.33(15) . . ? N6 B1 N5 108.95(15) . . ? N4 B1 N5 107.56(15) . . ? N6 B1 H1 109.6(12) . . ? N4 B1 H1 110.7(12) . . ? N5 B1 H1 109.7(12) . . ? N1 C1 C2 110.16(16) . . ? N1 C1 C5 122.21(16) . . ? C2 C1 C5 127.63(17) . . ? C3 C2 C1 105.65(16) . . ? C3 C2 H2 128.0(13) . . ? C1 C2 H2 126.3(13) . . ? N4 C3 C2 107.88(16) . . ? N4 C3 C4 122.09(16) . . ? C2 C3 C4 129.98(17) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C10 C5 C6 119.29(19) . . ? C10 C5 C1 121.32(19) . . ? C6 C5 C1 119.40(18) . . ? C7 C6 C5 120.5(2) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C8 C7 C6 120.1(2) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C7 C8 C9 119.8(2) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C8 C9 C10 120.3(2) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C5 C10 C9 119.9(2) . . ? C5 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? N2 C11 C12 109.10(17) . . ? N2 C11 C15 120.29(16) . . ? C12 C11 C15 130.58(18) . . ? C13 C12 C11 106.18(17) . . ? C13 C12 H12 127.9(14) . . ? C11 C12 H12 125.9(14) . . ? N5 C13 C12 107.56(16) . . ? N5 C13 C14 122.61(18) . . ? C12 C13 C14 129.81(18) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 118.39(18) . . ? C20 C15 C11 121.39(17) . . ? C16 C15 C11 120.22(17) . . ? C17 C16 C15 121.00(19) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 120.2(2) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C19 119.4(2) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C18 120.5(2) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C19 C20 C15 120.47(19) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? N3 C21 C22 109.69(18) . . ? N3 C21 C25 123.48(19) . . ? C22 C21 C25 126.78(19) . . ? C23 C22 C21 106.28(18) . . ? C23 C22 H22 127.8(14) . . ? C21 C22 H22 125.8(14) . . ? N6 C23 C22 107.91(17) . . ? N6 C23 C24 123.14(18) . . ? C22 C23 C24 128.94(18) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C30 117.2(2) . . ? C26 C25 C21 123.5(2) . . ? C30 C25 C21 118.8(2) . . ? C25 C26 C27 120.9(3) . . ? C25 C26 H26 119.6 . . ? C27 C26 H26 119.6 . . ? C28 C27 C26 120.3(3) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C27 120.0(3) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.0(3) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 121.3(3) . . ? C29 C30 H30 119.3 . . ? C25 C30 H30 119.3 . . ? O1 C31 C36 123.17(17) . . ? O1 C31 C32 118.87(18) . . ? C36 C31 C32 117.94(18) . . ? C33 C32 C31 120.7(2) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 121.72(19) . . ? C32 C33 H33 119.1 . . ? C34 C33 H33 119.1 . . ? C35 C34 C33 116.67(19) . . ? C35 C34 C39 118.3(2) . . ? C33 C34 C39 125.1(2) . . ? O2 C35 C36 115.77(18) . . ? O2 C35 C34 121.52(19) . . ? C36 C35 C34 122.7(2) . . ? C35 C36 C31 120.10(18) . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? O3 C37 O2 116.0(3) . . ? O3 C37 C38 127.1(2) . . ? O2 C37 C38 116.9(2) . . ? C39 C38 C37 123.2(2) . . ? C39 C38 H38 118.4 . . ? C37 C38 H38 118.4 . . ? C38 C39 C34 118.8(2) . . ? C38 C39 C40 121.8(2) . . ? C34 C39 C40 119.4(3) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 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 N3 Zn1 O1 C31 -173.60(13) . . . . ? N1 Zn1 O1 C31 -48.22(16) . . . . ? N2 Zn1 O1 C31 70.56(15) . . . . ? O1 Zn1 N1 C1 4.4(2) . . . . ? N3 Zn1 N1 C1 142.5(2) . . . . ? N2 Zn1 N1 C1 -126.3(2) . . . . ? O1 Zn1 N1 N4 179.77(10) . . . . ? N3 Zn1 N1 N4 -42.11(12) . . . . ? N2 Zn1 N1 N4 49.10(12) . . . . ? O1 Zn1 N2 C11 -8.1(2) . . . . ? N3 Zn1 N2 C11 -140.88(19) . . . . ? N1 Zn1 N2 C11 123.51(19) . . . . ? O1 Zn1 N2 N5 -167.10(10) . . . . ? N3 Zn1 N2 N5 60.09(12) . . . . ? N1 Zn1 N2 N5 -35.52(12) . . . . ? O1 Zn1 N3 C21 -4.0(3) . . . . ? N1 Zn1 N3 C21 -139.8(2) . . . . ? N2 Zn1 N3 C21 125.1(2) . . . . ? O1 Zn1 N3 N6 -175.23(10) . . . . ? N1 Zn1 N3 N6 48.93(12) . . . . ? N2 Zn1 N3 N6 -46.13(12) . . . . ? C1 N1 N4 C3 -0.53(19) . . . . ? Zn1 N1 N4 C3 -177.56(11) . . . . ? C1 N1 N4 B1 169.58(16) . . . . ? Zn1 N1 N4 B1 -7.45(19) . . . . ? C11 N2 N5 C13 -1.94(19) . . . . ? Zn1 N2 N5 C13 163.78(12) . . . . ? C11 N2 N5 B1 176.37(15) . . . . ? Zn1 N2 N5 B1 -17.91(18) . . . . ? C21 N3 N6 C23 0.2(2) . . . . ? Zn1 N3 N6 C23 174.67(13) . . . . ? C21 N3 N6 B1 178.93(16) . . . . ? Zn1 N3 N6 B1 -6.6(2) . . . . ? C23 N6 B1 N4 124.4(2) . . . . ? N3 N6 B1 N4 -54.1(2) . . . . ? C23 N6 B1 N5 -117.7(2) . . . . ? N3 N6 B1 N5 63.8(2) . . . . ? C3 N4 B1 N6 -129.21(18) . . . . ? N1 N4 B1 N6 62.8(2) . . . . ? C3 N4 B1 N5 112.1(2) . . . . ? N1 N4 B1 N5 -55.9(2) . . . . ? C13 N5 B1 N6 131.41(19) . . . . ? N2 N5 B1 N6 -46.5(2) . . . . ? C13 N5 B1 N4 -109.0(2) . . . . ? N2 N5 B1 N4 73.14(19) . . . . ? N4 N1 C1 C2 -0.2(2) . . . . ? Zn1 N1 C1 C2 175.31(15) . . . . ? N4 N1 C1 C5 179.27(16) . . . . ? Zn1 N1 C1 C5 -5.2(3) . . . . ? N1 C1 C2 C3 0.9(2) . . . . ? C5 C1 C2 C3 -178.59(18) . . . . ? N1 N4 C3 C2 1.1(2) . . . . ? B1 N4 C3 C2 -167.84(17) . . . . ? N1 N4 C3 C4 -176.41(15) . . . . ? B1 N4 C3 C4 14.6(3) . . . . ? C1 C2 C3 N4 -1.2(2) . . . . ? C1 C2 C3 C4 176.05(18) . . . . ? N1 C1 C5 C10 -47.9(3) . . . . ? C2 C1 C5 C10 131.5(2) . . . . ? N1 C1 C5 C6 132.1(2) . . . . ? C2 C1 C5 C6 -48.5(3) . . . . ? C10 C5 C6 C7 2.3(3) . . . . ? C1 C5 C6 C7 -177.8(2) . . . . ? C5 C6 C7 C8 -2.4(4) . . . . ? C6 C7 C8 C9 0.9(4) . . . . ? C7 C8 C9 C10 0.7(4) . . . . ? C6 C5 C10 C9 -0.7(3) . . . . ? C1 C5 C10 C9 179.3(2) . . . . ? C8 C9 C10 C5 -0.8(4) . . . . ? N5 N2 C11 C12 1.2(2) . . . . ? Zn1 N2 C11 C12 -158.44(15) . . . . ? N5 N2 C11 C15 -177.05(15) . . . . ? Zn1 N2 C11 C15 23.4(3) . . . . ? N2 C11 C12 C13 0.0(2) . . . . ? C15 C11 C12 C13 177.97(18) . . . . ? N2 N5 C13 C12 1.9(2) . . . . ? B1 N5 C13 C12 -176.08(17) . . . . ? N2 N5 C13 C14 -176.46(16) . . . . ? B1 N5 C13 C14 5.5(3) . . . . ? C11 C12 C13 N5 -1.2(2) . . . . ? C11 C12 C13 C14 177.06(18) . . . . ? N2 C11 C15 C20 -151.98(18) . . . . ? C12 C11 C15 C20 30.3(3) . . . . ? N2 C11 C15 C16 28.9(3) . . . . ? C12 C11 C15 C16 -148.9(2) . . . . ? C20 C15 C16 C17 0.4(3) . . . . ? C11 C15 C16 C17 179.51(18) . . . . ? C15 C16 C17 C18 0.6(3) . . . . ? C16 C17 C18 C19 -1.0(3) . . . . ? C17 C18 C19 C20 0.5(3) . . . . ? C18 C19 C20 C15 0.4(3) . . . . ? C16 C15 C20 C19 -0.8(3) . . . . ? C11 C15 C20 C19 -179.99(18) . . . . ? N6 N3 C21 C22 -0.1(2) . . . . ? Zn1 N3 C21 C22 -171.51(17) . . . . ? N6 N3 C21 C25 -177.61(18) . . . . ? Zn1 N3 C21 C25 11.0(4) . . . . ? N3 C21 C22 C23 0.0(2) . . . . ? C25 C21 C22 C23 177.4(2) . . . . ? N3 N6 C23 C22 -0.2(2) . . . . ? B1 N6 C23 C22 -178.85(18) . . . . ? N3 N6 C23 C24 178.76(19) . . . . ? B1 N6 C23 C24 0.1(3) . . . . ? C21 C22 C23 N6 0.1(2) . . . . ? C21 C22 C23 C24 -178.7(2) . . . . ? N3 C21 C25 C26 0.3(4) . . . . ? C22 C21 C25 C26 -176.8(3) . . . . ? N3 C21 C25 C30 172.1(2) . . . . ? C22 C21 C25 C30 -4.9(4) . . . . ? C30 C25 C26 C27 4.8(5) . . . . ? C21 C25 C26 C27 176.8(3) . . . . ? C25 C26 C27 C28 -4.0(7) . . . . ? C26 C27 C28 C29 -0.3(7) . . . . ? C27 C28 C29 C30 3.5(7) . . . . ? C28 C29 C30 C25 -2.5(6) . . . . ? C26 C25 C30 C29 -1.6(5) . . . . ? C21 C25 C30 C29 -174.0(3) . . . . ? Zn1 O1 C31 C36 -11.6(2) . . . . ? Zn1 O1 C31 C32 166.81(14) . . . . ? O1 C31 C32 C33 -175.99(18) . . . . ? C36 C31 C32 C33 2.5(3) . . . . ? C31 C32 C33 C34 0.4(3) . . . . ? C32 C33 C34 C35 -2.0(3) . . . . ? C32 C33 C34 C39 176.6(2) . . . . ? C37 O2 C35 C36 177.54(18) . . . . ? C37 O2 C35 C34 -1.2(3) . . . . ? C33 C34 C35 O2 179.24(18) . . . . ? C39 C34 C35 O2 0.6(3) . . . . ? C33 C34 C35 C36 0.6(3) . . . . ? C39 C34 C35 C36 -178.07(19) . . . . ? O2 C35 C36 C31 -176.36(17) . . . . ? C34 C35 C36 C31 2.3(3) . . . . ? O1 C31 C36 C35 174.59(17) . . . . ? C32 C31 C36 C35 -3.8(3) . . . . ? C35 O2 C37 O3 -178.66(19) . . . . ? C35 O2 C37 C38 1.1(3) . . . . ? O3 C37 C38 C39 179.3(2) . . . . ? O2 C37 C38 C39 -0.4(3) . . . . ? C37 C38 C39 C34 -0.1(4) . . . . ? C37 C38 C39 C40 -179.6(2) . . . . ? C35 C34 C39 C38 0.1(3) . . . . ? C33 C34 C39 C38 -178.5(2) . . . . ? C35 C34 C39 C40 179.6(2) . . . . ? C33 C34 C39 C40 1.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.19 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.894 _refine_diff_density_min -0.459 _refine_diff_density_rms 0.057 # Attachment 'Complex2.cif' data_erw2 _database_code_depnum_ccdc_archive 'CCDC 725164' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H35 B N6 O2 S Zn' _chemical_formula_weight 739.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn 0.2839 1.4301 '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' O O 0.0106 0.0060 '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' 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' S S 0.1246 0.1234 '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 11.030(1) _cell_length_b 11.081(1) _cell_length_c 16.908(1) _cell_angle_alpha 82.21(1) _cell_angle_beta 77.72(1) _cell_angle_gamma 61.40(1) _cell_volume 1771.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9934 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 33.18 _exptl_crystal_description irregular _exptl_crystal_colour colorless _exptl_crystal_size_max .50 _exptl_crystal_size_mid .40 _exptl_crystal_size_min .35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_process_details 'SADABS 2008/1, Siemmens, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Bruker Smart' _diffrn_measurement_device_type area _diffrn_measurement_method '\f scans, and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% ? _diffrn_reflns_number 33514 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 33.20 _reflns_number_total 12906 _reflns_number_gt 11108 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2007) ' _computing_cell_refinement 'SAINT (Bruker, 2007) ' _computing_data_reduction 'SAINT (Bruker, 2007) ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (III) ' _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^)+(0.0549P)^2^+0.9814P] 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 12906 _refine_ls_number_parameters 476 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0459 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.1039 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.031 _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 0.208648(16) 0.186789(15) 0.257103(9) 0.01252(4) Uani 1 1 d . . . S1 S 0.22771(4) 0.27315(4) 0.36400(2) 0.02114(7) Uani 1 1 d . . . N1 N 0.05934(12) 0.12605(11) 0.26081(6) 0.01354(19) Uani 1 1 d . . . N2 N 0.35697(12) 0.00497(12) 0.20263(7) 0.01442(19) Uani 1 1 d . . . N3 N 0.17966(12) 0.29457(11) 0.14842(6) 0.01338(19) Uani 1 1 d . . . N4 N 0.06904(12) 0.07793(11) 0.18752(6) 0.01358(19) Uani 1 1 d . . . N5 N 0.32548(12) -0.00840(12) 0.13118(7) 0.01426(19) Uani 1 1 d . . . N6 N 0.15455(12) 0.23105(11) 0.09386(6) 0.01262(18) Uani 1 1 d . . . O2 O 0.80131(14) 0.29730(16) 0.06270(9) 0.0386(3) Uani 1 1 d . . . O1 O 0.63871(11) 0.28524(12) 0.16047(7) 0.0228(2) Uani 1 1 d . . . B1 B 0.17479(15) 0.08286(15) 0.11266(8) 0.0135(2) Uani 1 1 d D . . H1 H 0.162(2) 0.047(2) 0.0622(11) 0.016 Uiso 1 1 d D . . C1 C -0.04097(14) 0.10593(13) 0.31251(8) 0.0139(2) Uani 1 1 d . . . C2 C -0.09634(15) 0.04607(14) 0.27230(8) 0.0168(2) Uani 1 1 d D . . H2 H -0.168(2) 0.019(2) 0.2929(12) 0.020 Uiso 1 1 d D . . C3 C -0.02398(14) 0.02888(14) 0.19380(8) 0.0155(2) Uani 1 1 d . . . C4 C -0.03837(17) -0.03286(17) 0.12554(9) 0.0232(3) Uani 1 1 d . . . H4A H -0.0603 0.0342 0.0798 0.028 Uiso 1 1 calc R . . H4B H -0.1140 -0.0583 0.1432 0.028 Uiso 1 1 calc R . . H4C H 0.0498 -0.1151 0.1088 0.028 Uiso 1 1 calc R . . C5 C -0.08572(14) 0.14646(14) 0.39720(8) 0.0155(2) Uani 1 1 d . . . C6 C 0.00494(16) 0.14829(18) 0.44262(9) 0.0232(3) Uani 1 1 d . . . H6 H 0.1006 0.1190 0.4196 0.028 Uiso 1 1 calc R . . C7 C -0.04409(19) 0.1929(2) 0.52151(10) 0.0315(4) Uani 1 1 d . . . H7 H 0.0184 0.1938 0.5521 0.038 Uiso 1 1 calc R . . C8 C -0.18379(19) 0.2361(2) 0.55598(10) 0.0307(4) Uani 1 1 d . . . H8 H -0.2177 0.2696 0.6092 0.037 Uiso 1 1 calc R . . C9 C -0.27314(16) 0.23006(17) 0.51208(9) 0.0231(3) Uani 1 1 d . . . H9 H -0.3682 0.2574 0.5357 0.028 Uiso 1 1 calc R . . C10 C -0.22440(15) 0.18439(15) 0.43392(8) 0.0178(2) Uani 1 1 d . . . H10 H -0.2861 0.1787 0.4047 0.021 Uiso 1 1 calc R . . C11 C 0.48859(13) -0.09385(13) 0.20642(8) 0.0139(2) Uani 1 1 d . . . C12 C 0.54253(14) -0.17000(14) 0.13602(8) 0.0160(2) Uani 1 1 d D . . H12 H 0.626(2) -0.244(2) 0.1232(12) 0.019 Uiso 1 1 d D . . C13 C 0.43700(14) -0.11237(13) 0.08949(8) 0.0145(2) Uani 1 1 d . . . C14 C 0.43796(15) -0.14784(15) 0.00697(8) 0.0190(2) Uani 1 1 d . . . H14A H 0.3613 -0.1701 0.0092 0.023 Uiso 1 1 calc R . . H14B H 0.5276 -0.2274 -0.0114 0.023 Uiso 1 1 calc R . . H14C H 0.4256 -0.0692 -0.0309 0.023 Uiso 1 1 calc R . . C15 C 0.55378(14) -0.11528(13) 0.27780(8) 0.0146(2) Uani 1 1 d . . . C16 C 0.69871(14) -0.16759(14) 0.27020(8) 0.0173(2) Uani 1 1 d . . . H16 H 0.7553 -0.1852 0.2180 0.021 Uiso 1 1 calc R . . C17 C 0.76080(16) -0.19412(16) 0.33838(9) 0.0207(3) Uani 1 1 d . . . H17 H 0.8595 -0.2305 0.3324 0.025 Uiso 1 1 calc R . . C18 C 0.67952(17) -0.16780(16) 0.41496(9) 0.0232(3) Uani 1 1 d . . . H18 H 0.7221 -0.1856 0.4614 0.028 Uiso 1 1 calc R . . C19 C 0.53502(17) -0.11498(17) 0.42305(9) 0.0228(3) Uani 1 1 d . . . H19 H 0.4787 -0.0962 0.4753 0.027 Uiso 1 1 calc R . . C20 C 0.47259(15) -0.08960(15) 0.35522(8) 0.0186(2) Uani 1 1 d . . . H20 H 0.3740 -0.0545 0.3615 0.022 Uiso 1 1 calc R . . C21 C 0.18487(13) 0.40640(13) 0.10925(8) 0.0130(2) Uani 1 1 d . . . C22 C 0.16327(14) 0.41535(13) 0.02948(8) 0.0139(2) Uani 1 1 d D . . H22 H 0.160(2) 0.4845(19) -0.0104(11) 0.017 Uiso 1 1 d D . . C23 C 0.14330(13) 0.30325(13) 0.02212(7) 0.0125(2) Uani 1 1 d . . . C24 C 0.10978(14) 0.26260(14) -0.04769(8) 0.0154(2) Uani 1 1 d . . . H24A H 0.1859 0.1730 -0.0660 0.018 Uiso 1 1 calc R . . H24B H 0.0992 0.3317 -0.0921 0.018 Uiso 1 1 calc R . . H24C H 0.0222 0.2564 -0.0309 0.018 Uiso 1 1 calc R . . C25 C 0.21184(14) 0.50148(13) 0.14695(8) 0.0140(2) Uani 1 1 d . . . C26 C 0.31792(16) 0.53395(15) 0.10722(8) 0.0192(2) Uani 1 1 d . . . H26 H 0.3697 0.4962 0.0563 0.023 Uiso 1 1 calc R . . C27 C 0.34800(18) 0.62134(16) 0.14195(9) 0.0228(3) Uani 1 1 d . . . H27 H 0.4223 0.6406 0.1155 0.027 Uiso 1 1 calc R . . C28 C 0.27016(18) 0.68017(16) 0.21482(10) 0.0239(3) Uani 1 1 d . . . H28 H 0.2898 0.7410 0.2380 0.029 Uiso 1 1 calc R . . C29 C 0.16329(17) 0.64992(17) 0.25384(10) 0.0248(3) Uani 1 1 d . . . H29 H 0.1094 0.6907 0.3037 0.030 Uiso 1 1 calc R . . C30 C 0.13435(15) 0.56022(15) 0.22050(9) 0.0197(3) Uani 1 1 d . . . H30 H 0.0617 0.5392 0.2480 0.024 Uiso 1 1 calc R . . C31 C 0.36650(15) 0.31162(15) 0.33146(9) 0.0193(2) Uani 1 1 d . . . C32 C 0.38563(17) 0.38815(17) 0.38403(10) 0.0247(3) Uani 1 1 d . . . H32 H 0.3258 0.4127 0.4350 0.030 Uiso 1 1 calc R . . C33 C 0.48924(18) 0.42719(16) 0.36232(10) 0.0265(3) Uani 1 1 d . . . H33 H 0.5005 0.4777 0.3989 0.032 Uiso 1 1 calc R . . C34 C 0.57858(17) 0.39433(15) 0.28764(10) 0.0231(3) Uani 1 1 d . . . C35 C 0.55845(15) 0.31892(15) 0.23629(9) 0.0186(2) Uani 1 1 d . . . C36 C 0.45660(15) 0.27550(15) 0.25702(8) 0.0183(2) Uani 1 1 d . . . H36 H 0.4481 0.2220 0.2212 0.022 Uiso 1 1 calc R . . C37 C 0.74111(17) 0.32589(18) 0.13163(11) 0.0300(4) Uani 1 1 d . . . C38 C 0.76668(19) 0.39716(19) 0.18583(13) 0.0337(4) Uani 1 1 d . . . H38 H 0.8400 0.4216 0.1681 0.040 Uiso 1 1 calc R . . C39 C 0.69152(19) 0.43084(17) 0.26050(13) 0.0310(4) Uani 1 1 d . . . C40 C 0.7236(2) 0.5033(2) 0.31586(16) 0.0423(5) Uani 1 1 d . . . H40A H 0.8003 0.5225 0.2876 0.051 Uiso 1 1 calc R . . H40B H 0.7514 0.4447 0.3644 0.051 Uiso 1 1 calc R . . H40C H 0.6401 0.5901 0.3316 0.051 Uiso 1 1 calc R . . 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 0.01468(7) 0.01522(7) 0.01068(7) -0.00152(5) -0.00314(5) -0.00869(6) S1 0.02345(17) 0.02931(18) 0.01644(15) -0.00358(12) -0.00284(12) -0.01638(15) N1 0.0153(5) 0.0168(5) 0.0106(4) -0.0022(3) -0.0022(4) -0.0087(4) N2 0.0157(5) 0.0171(5) 0.0124(4) -0.0014(4) -0.0033(4) -0.0086(4) N3 0.0171(5) 0.0147(5) 0.0114(4) -0.0023(3) -0.0038(4) -0.0088(4) N4 0.0166(5) 0.0164(5) 0.0118(4) -0.0017(3) -0.0030(4) -0.0103(4) N5 0.0164(5) 0.0162(5) 0.0122(4) -0.0023(4) -0.0030(4) -0.0085(4) N6 0.0162(5) 0.0141(5) 0.0103(4) -0.0018(3) -0.0033(3) -0.0085(4) O2 0.0235(6) 0.0481(8) 0.0351(7) 0.0179(6) -0.0007(5) -0.0161(6) O1 0.0173(5) 0.0286(5) 0.0216(5) 0.0047(4) -0.0017(4) -0.0120(4) B1 0.0160(6) 0.0145(6) 0.0125(5) -0.0012(4) -0.0022(5) -0.0089(5) C1 0.0146(5) 0.0155(5) 0.0130(5) 0.0000(4) -0.0029(4) -0.0079(4) C2 0.0196(6) 0.0190(6) 0.0168(5) -0.0009(4) -0.0025(4) -0.0130(5) C3 0.0189(6) 0.0168(5) 0.0160(5) -0.0013(4) -0.0038(4) -0.0118(5) C4 0.0306(8) 0.0313(7) 0.0197(6) -0.0069(5) -0.0019(5) -0.0233(6) C5 0.0171(6) 0.0190(6) 0.0119(5) 0.0004(4) -0.0024(4) -0.0098(5) C6 0.0209(7) 0.0376(8) 0.0155(6) -0.0034(5) -0.0023(5) -0.0170(6) C7 0.0294(8) 0.0575(11) 0.0175(6) -0.0082(7) -0.0025(6) -0.0270(8) C8 0.0301(8) 0.0513(11) 0.0159(6) -0.0104(6) 0.0026(6) -0.0234(8) C9 0.0201(6) 0.0314(8) 0.0178(6) -0.0040(5) 0.0020(5) -0.0132(6) C10 0.0167(6) 0.0219(6) 0.0154(5) -0.0002(4) -0.0020(4) -0.0098(5) C11 0.0139(5) 0.0151(5) 0.0140(5) -0.0005(4) -0.0015(4) -0.0080(4) C12 0.0142(5) 0.0164(6) 0.0168(5) -0.0027(4) -0.0002(4) -0.0072(5) C13 0.0166(6) 0.0146(5) 0.0136(5) -0.0020(4) -0.0004(4) -0.0088(5) C14 0.0220(6) 0.0198(6) 0.0147(5) -0.0046(4) -0.0011(5) -0.0091(5) C15 0.0151(5) 0.0148(5) 0.0155(5) 0.0004(4) -0.0031(4) -0.0082(4) C16 0.0158(6) 0.0203(6) 0.0176(6) -0.0002(4) -0.0023(4) -0.0101(5) C17 0.0185(6) 0.0244(7) 0.0232(6) 0.0010(5) -0.0067(5) -0.0124(5) C18 0.0267(7) 0.0276(7) 0.0205(6) 0.0015(5) -0.0096(5) -0.0153(6) C19 0.0253(7) 0.0285(7) 0.0152(6) -0.0019(5) -0.0029(5) -0.0130(6) C20 0.0167(6) 0.0220(6) 0.0159(6) -0.0011(4) -0.0014(4) -0.0085(5) C21 0.0129(5) 0.0130(5) 0.0141(5) -0.0019(4) -0.0029(4) -0.0061(4) C22 0.0153(5) 0.0149(5) 0.0126(5) -0.0003(4) -0.0030(4) -0.0077(4) C23 0.0124(5) 0.0146(5) 0.0108(5) -0.0015(4) -0.0023(4) -0.0062(4) C24 0.0166(6) 0.0202(6) 0.0118(5) -0.0029(4) -0.0029(4) -0.0097(5) C25 0.0163(5) 0.0123(5) 0.0153(5) 0.0001(4) -0.0060(4) -0.0069(4) C26 0.0265(7) 0.0203(6) 0.0166(6) 0.0002(4) -0.0045(5) -0.0155(6) C27 0.0326(8) 0.0236(7) 0.0230(6) 0.0034(5) -0.0093(6) -0.0209(6) C28 0.0320(8) 0.0199(6) 0.0273(7) -0.0029(5) -0.0123(6) -0.0146(6) C29 0.0249(7) 0.0264(7) 0.0258(7) -0.0119(6) -0.0054(6) -0.0110(6) C30 0.0191(6) 0.0221(6) 0.0206(6) -0.0067(5) -0.0036(5) -0.0101(5) C31 0.0163(6) 0.0223(6) 0.0182(6) 0.0018(5) -0.0048(5) -0.0080(5) C32 0.0239(7) 0.0255(7) 0.0213(7) -0.0033(5) -0.0066(5) -0.0071(6) C33 0.0287(8) 0.0209(7) 0.0310(8) -0.0023(6) -0.0150(6) -0.0082(6) C34 0.0231(7) 0.0175(6) 0.0308(7) 0.0041(5) -0.0133(6) -0.0089(5) C35 0.0160(6) 0.0183(6) 0.0196(6) 0.0034(5) -0.0049(5) -0.0069(5) C36 0.0166(6) 0.0224(6) 0.0171(6) 0.0007(5) -0.0038(5) -0.0099(5) C37 0.0184(7) 0.0313(8) 0.0375(9) 0.0181(7) -0.0082(6) -0.0127(6) C38 0.0267(8) 0.0293(8) 0.0506(11) 0.0187(7) -0.0157(7) -0.0189(7) C39 0.0306(8) 0.0191(7) 0.0504(11) 0.0132(7) -0.0224(8) -0.0146(6) C40 0.0444(11) 0.0275(9) 0.0700(15) 0.0085(9) -0.0272(10) -0.0242(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 N1 2.0433(11) . ? Zn1 N3 2.0481(11) . ? Zn1 N2 2.0714(12) . ? Zn1 S1 2.2472(4) . ? S1 C31 1.7409(15) . ? N1 C1 1.3453(17) . ? N1 N4 1.3783(14) . ? N2 C11 1.3452(17) . ? N2 N5 1.3705(15) . ? N3 C21 1.3443(16) . ? N3 N6 1.3765(14) . ? N4 C3 1.3532(16) . ? N4 B1 1.5426(18) . ? N5 C13 1.3535(17) . ? N5 B1 1.5524(19) . ? N6 C23 1.3537(16) . ? N6 B1 1.5445(18) . ? O2 C37 1.212(2) . ? O1 C35 1.3774(18) . ? O1 C37 1.3820(19) . ? B1 H1 1.048(18) . ? C1 C2 1.4006(18) . ? C1 C5 1.4689(18) . ? C2 C3 1.3810(19) . ? C2 H2 0.960(19) . ? C3 C4 1.4903(19) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.3929(19) . ? C5 C10 1.3975(19) . ? C6 C7 1.390(2) . ? C6 H6 0.9500 . ? C7 C8 1.389(2) . ? C7 H7 0.9500 . ? C8 C9 1.384(2) . ? C8 H8 0.9500 . ? C9 C10 1.382(2) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.4047(18) . ? C11 C15 1.4689(18) . ? C12 C13 1.3869(19) . ? C12 H12 0.899(19) . ? C13 C14 1.4966(18) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.3978(18) . ? C15 C20 1.3982(19) . ? C16 C17 1.391(2) . ? C16 H16 0.9500 . ? C17 C18 1.387(2) . ? C17 H17 0.9500 . ? C18 C19 1.392(2) . ? C18 H18 0.9500 . ? C19 C20 1.390(2) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.4011(17) . ? C21 C25 1.4724(17) . ? C22 C23 1.3866(17) . ? C22 H22 0.942(18) . ? C23 C24 1.4907(17) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.3912(19) . ? C25 C26 1.3974(19) . ? C26 C27 1.3919(19) . ? C26 H26 0.9500 . ? C27 C28 1.383(2) . ? C27 H27 0.9500 . ? C28 C29 1.387(2) . ? C28 H28 0.9500 . ? C29 C30 1.3929(19) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.398(2) . ? C31 C32 1.418(2) . ? C32 C33 1.371(2) . ? C32 H32 0.9500 . ? C33 C34 1.396(2) . ? C33 H33 0.9500 . ? C34 C35 1.399(2) . ? C34 C39 1.454(2) . ? C35 C36 1.3859(19) . ? C36 H36 0.9500 . ? C37 C38 1.436(3) . ? C38 C39 1.344(3) . ? C38 H38 0.9500 . ? C39 C40 1.505(3) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? 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 N1 Zn1 N3 95.68(4) . . ? N1 Zn1 N2 88.96(4) . . ? N3 Zn1 N2 92.94(4) . . ? N1 Zn1 S1 122.79(3) . . ? N3 Zn1 S1 121.76(3) . . ? N2 Zn1 S1 125.87(3) . . ? C31 S1 Zn1 105.97(5) . . ? C1 N1 N4 106.47(10) . . ? C1 N1 Zn1 141.69(9) . . ? N4 N1 Zn1 111.56(8) . . ? C11 N2 N5 107.03(10) . . ? C11 N2 Zn1 139.60(9) . . ? N5 N2 Zn1 111.88(8) . . ? C21 N3 N6 106.47(10) . . ? C21 N3 Zn1 140.64(9) . . ? N6 N3 Zn1 112.73(8) . . ? C3 N4 N1 110.04(10) . . ? C3 N4 B1 128.32(11) . . ? N1 N4 B1 121.64(10) . . ? C13 N5 N2 110.12(11) . . ? C13 N5 B1 130.24(11) . . ? N2 N5 B1 119.46(10) . . ? C23 N6 N3 110.00(10) . . ? C23 N6 B1 128.65(10) . . ? N3 N6 B1 119.77(10) . . ? C35 O1 C37 121.43(14) . . ? N4 B1 N6 110.64(10) . . ? N4 B1 N5 108.81(10) . . ? N6 B1 N5 107.74(10) . . ? N4 B1 H1 110.2(11) . . ? N6 B1 H1 109.3(11) . . ? N5 B1 H1 110.1(10) . . ? N1 C1 C2 109.67(11) . . ? N1 C1 C5 123.60(11) . . ? C2 C1 C5 126.69(12) . . ? C3 C2 C1 106.13(11) . . ? C3 C2 H2 124.5(12) . . ? C1 C2 H2 129.3(12) . . ? N4 C3 C2 107.68(11) . . ? N4 C3 C4 123.49(12) . . ? C2 C3 C4 128.82(12) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 118.55(12) . . ? C6 C5 C1 122.52(12) . . ? C10 C5 C1 118.93(12) . . ? C7 C6 C5 120.25(14) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C8 C7 C6 120.52(15) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C9 C8 C7 119.43(14) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? C10 C9 C8 120.19(14) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C5 120.96(13) . . ? C9 C10 H10 119.5 . . ? C5 C10 H10 119.5 . . ? N2 C11 C12 109.25(11) . . ? N2 C11 C15 121.78(11) . . ? C12 C11 C15 128.89(12) . . ? C13 C12 C11 106.07(12) . . ? C13 C12 H12 125.1(13) . . ? C11 C12 H12 128.7(13) . . ? N5 C13 C12 107.50(11) . . ? N5 C13 C14 122.92(12) . . ? C12 C13 C14 129.55(12) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 118.64(12) . . ? C16 C15 C11 120.78(12) . . ? C20 C15 C11 120.52(12) . . ? C17 C16 C15 120.60(13) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C18 C17 C16 120.44(13) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 119.35(13) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C18 120.46(14) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C19 C20 C15 120.51(13) . . ? C19 C20 H20 119.7 . . ? C15 C20 H20 119.7 . . ? N3 C21 C22 110.04(11) . . ? N3 C21 C25 123.22(11) . . ? C22 C21 C25 126.73(12) . . ? C23 C22 C21 105.62(11) . . ? C23 C22 H22 126.8(12) . . ? C21 C22 H22 127.5(12) . . ? N6 C23 C22 107.85(11) . . ? N6 C23 C24 122.18(11) . . ? C22 C23 C24 129.93(12) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 119.28(12) . . ? C30 C25 C21 121.90(12) . . ? C26 C25 C21 118.82(12) . . ? C27 C26 C25 120.29(13) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C28 C27 C26 120.22(14) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C27 C28 C29 119.66(13) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C28 C29 C30 120.57(14) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C25 C30 C29 119.94(14) . . ? C25 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C36 C31 C32 118.54(14) . . ? C36 C31 S1 124.64(11) . . ? C32 C31 S1 116.80(12) . . ? C33 C32 C31 120.93(15) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 121.39(14) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C33 C34 C35 117.09(14) . . ? C33 C34 C39 124.70(15) . . ? C35 C34 C39 118.20(16) . . ? O1 C35 C36 115.75(13) . . ? O1 C35 C34 121.26(13) . . ? C36 C35 C34 122.98(14) . . ? C35 C36 C31 119.04(13) . . ? C35 C36 H36 120.5 . . ? C31 C36 H36 120.5 . . ? O2 C37 O1 116.54(18) . . ? O2 C37 C38 126.17(16) . . ? O1 C37 C38 117.29(16) . . ? C39 C38 C37 122.98(15) . . ? C39 C38 H38 118.5 . . ? C37 C38 H38 118.5 . . ? C38 C39 C34 118.66(16) . . ? C38 C39 C40 121.19(17) . . ? C34 C39 C40 120.15(19) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 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 N1 Zn1 S1 C31 -179.17(6) . . . . ? N3 Zn1 S1 C31 -56.68(7) . . . . ? N2 Zn1 S1 C31 64.78(7) . . . . ? N3 Zn1 N1 C1 -141.66(15) . . . . ? N2 Zn1 N1 C1 125.49(15) . . . . ? S1 Zn1 N1 C1 -7.78(16) . . . . ? N3 Zn1 N1 N4 45.65(9) . . . . ? N2 Zn1 N1 N4 -47.20(9) . . . . ? S1 Zn1 N1 N4 179.53(7) . . . . ? N1 Zn1 N2 C11 -137.36(14) . . . . ? N3 Zn1 N2 C11 127.01(14) . . . . ? S1 Zn1 N2 C11 -6.42(16) . . . . ? N1 Zn1 N2 N5 59.13(9) . . . . ? N3 Zn1 N2 N5 -36.51(9) . . . . ? S1 Zn1 N2 N5 -169.94(7) . . . . ? N1 Zn1 N3 C21 146.88(14) . . . . ? N2 Zn1 N3 C21 -123.87(14) . . . . ? S1 Zn1 N3 C21 12.33(16) . . . . ? N1 Zn1 N3 N6 -38.46(9) . . . . ? N2 Zn1 N3 N6 50.79(9) . . . . ? S1 Zn1 N3 N6 -173.01(7) . . . . ? C1 N1 N4 C3 0.04(14) . . . . ? Zn1 N1 N4 C3 175.33(9) . . . . ? C1 N1 N4 B1 -179.59(11) . . . . ? Zn1 N1 N4 B1 -4.31(14) . . . . ? C11 N2 N5 C13 -1.40(14) . . . . ? Zn1 N2 N5 C13 167.51(8) . . . . ? C11 N2 N5 B1 174.27(11) . . . . ? Zn1 N2 N5 B1 -16.82(14) . . . . ? C21 N3 N6 C23 -0.47(14) . . . . ? Zn1 N3 N6 C23 -176.94(8) . . . . ? C21 N3 N6 B1 166.43(11) . . . . ? Zn1 N3 N6 B1 -10.04(14) . . . . ? C3 N4 B1 N6 124.88(14) . . . . ? N1 N4 B1 N6 -55.55(15) . . . . ? C3 N4 B1 N5 -116.93(14) . . . . ? N1 N4 B1 N5 62.63(15) . . . . ? C23 N6 B1 N4 -131.13(13) . . . . ? N3 N6 B1 N4 64.69(14) . . . . ? C23 N6 B1 N5 110.03(14) . . . . ? N3 N6 B1 N5 -54.15(14) . . . . ? C13 N5 B1 N4 126.83(14) . . . . ? N2 N5 B1 N4 -47.84(15) . . . . ? C13 N5 B1 N6 -113.17(14) . . . . ? N2 N5 B1 N6 72.16(14) . . . . ? N4 N1 C1 C2 -0.49(15) . . . . ? Zn1 N1 C1 C2 -173.40(11) . . . . ? N4 N1 C1 C5 -178.62(12) . . . . ? Zn1 N1 C1 C5 8.5(2) . . . . ? N1 C1 C2 C3 0.74(16) . . . . ? C5 C1 C2 C3 178.80(13) . . . . ? N1 N4 C3 C2 0.42(15) . . . . ? B1 N4 C3 C2 -179.98(12) . . . . ? N1 N4 C3 C4 -178.92(13) . . . . ? B1 N4 C3 C4 0.7(2) . . . . ? C1 C2 C3 N4 -0.69(16) . . . . ? C1 C2 C3 C4 178.60(14) . . . . ? N1 C1 C5 C6 -30.8(2) . . . . ? C2 C1 C5 C6 151.40(15) . . . . ? N1 C1 C5 C10 149.36(13) . . . . ? C2 C1 C5 C10 -28.4(2) . . . . ? C10 C5 C6 C7 -2.8(2) . . . . ? C1 C5 C6 C7 177.36(16) . . . . ? C5 C6 C7 C8 0.0(3) . . . . ? C6 C7 C8 C9 2.2(3) . . . . ? C7 C8 C9 C10 -1.5(3) . . . . ? C8 C9 C10 C5 -1.4(2) . . . . ? C6 C5 C10 C9 3.5(2) . . . . ? C1 C5 C10 C9 -176.63(13) . . . . ? N5 N2 C11 C12 0.85(14) . . . . ? Zn1 N2 C11 C12 -163.16(11) . . . . ? N5 N2 C11 C15 -176.16(11) . . . . ? Zn1 N2 C11 C15 19.8(2) . . . . ? N2 C11 C12 C13 -0.02(15) . . . . ? C15 C11 C12 C13 176.71(13) . . . . ? N2 N5 C13 C12 1.38(15) . . . . ? B1 N5 C13 C12 -173.68(12) . . . . ? N2 N5 C13 C14 -176.72(12) . . . . ? B1 N5 C13 C14 8.2(2) . . . . ? C11 C12 C13 N5 -0.82(15) . . . . ? C11 C12 C13 C14 177.11(13) . . . . ? N2 C11 C15 C16 -150.56(13) . . . . ? C12 C11 C15 C16 33.1(2) . . . . ? N2 C11 C15 C20 32.37(19) . . . . ? C12 C11 C15 C20 -144.00(14) . . . . ? C20 C15 C16 C17 0.3(2) . . . . ? C11 C15 C16 C17 -176.81(13) . . . . ? C15 C16 C17 C18 -0.6(2) . . . . ? C16 C17 C18 C19 0.2(2) . . . . ? C17 C18 C19 C20 0.4(2) . . . . ? C18 C19 C20 C15 -0.7(2) . . . . ? C16 C15 C20 C19 0.3(2) . . . . ? C11 C15 C20 C19 177.47(13) . . . . ? N6 N3 C21 C22 -0.03(14) . . . . ? Zn1 N3 C21 C22 174.83(11) . . . . ? N6 N3 C21 C25 -179.17(11) . . . . ? Zn1 N3 C21 C25 -4.3(2) . . . . ? N3 C21 C22 C23 0.50(15) . . . . ? C25 C21 C22 C23 179.60(12) . . . . ? N3 N6 C23 C22 0.79(14) . . . . ? B1 N6 C23 C22 -164.62(12) . . . . ? N3 N6 C23 C24 -177.24(11) . . . . ? B1 N6 C23 C24 17.4(2) . . . . ? C21 C22 C23 N6 -0.78(14) . . . . ? C21 C22 C23 C24 177.05(13) . . . . ? N3 C21 C25 C30 -52.39(19) . . . . ? C22 C21 C25 C30 128.62(15) . . . . ? N3 C21 C25 C26 128.00(14) . . . . ? C22 C21 C25 C26 -50.99(19) . . . . ? C30 C25 C26 C27 1.7(2) . . . . ? C21 C25 C26 C27 -178.73(13) . . . . ? C25 C26 C27 C28 -2.1(2) . . . . ? C26 C27 C28 C29 1.0(2) . . . . ? C27 C28 C29 C30 0.4(2) . . . . ? C26 C25 C30 C29 -0.2(2) . . . . ? C21 C25 C30 C29 -179.84(14) . . . . ? C28 C29 C30 C25 -0.8(2) . . . . ? Zn1 S1 C31 C36 -8.10(14) . . . . ? Zn1 S1 C31 C32 170.17(10) . . . . ? C36 C31 C32 C33 0.6(2) . . . . ? S1 C31 C32 C33 -177.79(12) . . . . ? C31 C32 C33 C34 0.6(2) . . . . ? C32 C33 C34 C35 -0.5(2) . . . . ? C32 C33 C34 C39 -179.42(15) . . . . ? C37 O1 C35 C36 178.14(13) . . . . ? C37 O1 C35 C34 -0.8(2) . . . . ? C33 C34 C35 O1 178.05(13) . . . . ? C39 C34 C35 O1 -3.0(2) . . . . ? C33 C34 C35 C36 -0.8(2) . . . . ? C39 C34 C35 C36 178.18(14) . . . . ? O1 C35 C36 C31 -176.93(12) . . . . ? C34 C35 C36 C31 2.0(2) . . . . ? C32 C31 C36 C35 -1.8(2) . . . . ? S1 C31 C36 C35 176.41(11) . . . . ? C35 O1 C37 O2 -176.38(14) . . . . ? C35 O1 C37 C38 3.9(2) . . . . ? O2 C37 C38 C39 176.98(17) . . . . ? O1 C37 C38 C39 -3.3(2) . . . . ? C37 C38 C39 C34 -0.4(2) . . . . ? C37 C38 C39 C40 178.90(16) . . . . ? C33 C34 C39 C38 -177.61(16) . . . . ? C35 C34 C39 C38 3.5(2) . . . . ? C33 C34 C39 C40 3.1(2) . . . . ? C35 C34 C39 C40 -175.80(15) . . . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 33.20 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 1.512 _refine_diff_density_min -1.048 _refine_diff_density_rms 0.076