Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global # *** Added by check_cif _journal_coden_Cambridge 186 loop_ _publ_author_name 'Chen, Zhen-Feng' 'Dai, Zong' 'Fun, Hoong-Kun' 'Guo, Zijian' 'Ju, Huang-Xian' 'Xiong, Ren-Gen' 'You, Xiao-Zeng' 'Yuan, Rong-Xin' _publ_contact_author_name 'Prof. Xiao-Zeng You' _publ_contact_author_address ; Prof. Xioa-Zeng You Coordination Chemistry Institue Nanjing University, Nanjing 210093, P. R. China ; _publ_contact_author_email 'xyz@netra.nju.edu.cn' _publ_contact_author_fax '86-25-3317761' _publ_contact_author_phone '86-25-3594724' _publ_requested_journal 'J. Chem. Soc. Dalton' _publ_section_title ; Crystal structure of zinc(II)-2-sulfanilamidopyrimidine: A widely used topical burn drug ; _publ_section_references ; Allen, F.H., Kennard, O., Watson, D.G., Brammer, L., Orpen, A.G. & Taylor, R. (1987). Chem. Soc. Perkin Trans. II, S1-S19. Nardelli, M. (1995). J. Appl. Cryst. 28, 659. Orpen, A.G., Brammer, L., Allen, F.H., Kennard, O., Watson, D.G. & Taylor, R. (1989). J. Chem. Soc. Dalton Trans., S1-S83. Siemens (1996). SMART and SAINT. Area Detector Control and Integration Software. Siemens Analytical X-Ray Systems, Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1996). SADABS. Program for Empirical Absorption Correction of Area Detector Data, University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXTL V5.1 Software Reference Manual, Bruker AXS, Inc., Madison, Wisconsin, USA. Spek, A.L. (1990). Acta Cryst. A46, C-34. ; _publ_section_exptl_refinement ; The data collection covered over a hemisphere of reciprocal space by a combination of three sets of exposures; each set had a different \f angle (0, 88 and 180\%) for the crystal and each exposure of 10s covered 0.3\% in \w. The crystal-to-detector distance was 4 cm and the detector swing angle was -35\%. Coverage of the unique set is over 99% complete. Crystal decay was monitored by repeating fifty initial frames at the end of data collection and analysing the duplicate reflections, and was found to be negligible. ; #============================================================================ data_1 _database_code_CSD 158391 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H18 N8 O4 S2 Zn' _chemical_formula_weight 563.91 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' 'S' 'S' 0.1246 0.1234 '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 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.9463(3) _cell_length_b 10.2008(2) _cell_length_c 17.5299(4) _cell_angle_alpha 90.00 _cell_angle_beta 113.252(1) _cell_angle_gamma 90.00 _cell_volume 2291.30(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7538 _cell_measurement_theta_min 1.59 _cell_measurement_theta_max 28.32 _exptl_crystal_description parallelopiped _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.635 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 1.301 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7285 _exptl_absorpt_correction_T_max 0.8595 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ; Siemens SMART CCD area detector diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15996 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_sigmaI/netI 0.0834 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 28.36 _reflns_number_total 5630 _reflns_number_gt 3453 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material ; SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990) ; _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^)+(0.0593P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5630 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1286 _refine_ls_wR_factor_gt 0.1128 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.936 _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 0.85389(3) 0.07776(4) 0.27460(2) 0.03682(14) Uani 1 1 d . . . S1 S 0.70170(6) -0.22453(8) 0.11390(5) 0.0356(2) Uani 1 1 d . . . S2 S 1.09668(7) 0.11857(13) 0.33180(6) 0.0638(3) Uani 1 1 d . . . O1 O 0.62927(16) -0.3268(2) 0.11650(13) 0.0384(5) Uani 1 1 d . . . O2 O 0.65734(19) -0.1401(2) 0.04285(14) 0.0507(6) Uani 1 1 d . . . O3 O 1.0783(2) 0.0857(3) 0.40452(16) 0.0651(8) Uani 1 1 d . . . O4 O 1.1753(2) 0.0450(4) 0.3178(2) 0.0993(13) Uani 1 1 d . . . N1 N 0.7406(2) -0.1346(2) 0.19370(16) 0.0359(6) Uani 1 1 d . . . N2 N 0.77411(19) -0.3091(2) 0.29246(16) 0.0342(6) Uani 1 1 d . . . N3 N 0.8508(2) -0.0986(2) 0.32560(17) 0.0390(7) Uani 1 1 d . . . N4 N 1.0714(3) -0.4961(5) 0.1075(3) 0.1053(17) Uani 1 1 d . . . H4B H 1.1321 -0.4604 0.1296 0.126 Uiso 1 1 calc R . . H4C H 1.0644 -0.5712 0.0836 0.126 Uiso 1 1 calc R . . N5 N 0.9831(2) 0.1034(3) 0.25648(18) 0.0474(8) Uani 1 1 d . . . N6 N 0.8705(2) 0.0954(3) 0.12294(19) 0.0495(8) Uani 1 1 d . . . N7 N 1.0468(2) 0.1518(4) 0.15215(18) 0.0532(8) Uani 1 1 d . . . N8 N 1.2054(5) 0.6823(7) 0.3438(4) 0.197(4) Uani 1 1 d . . . H8A H 1.2577 0.7077 0.3332 0.237 Uiso 1 1 calc R . . H8B H 1.1690 0.7388 0.3572 0.237 Uiso 1 1 calc R . . C1 C 0.7877(2) -0.1861(3) 0.27019(19) 0.0307(7) Uani 1 1 d . . . C2 C 0.8344(3) -0.3454(3) 0.3709(2) 0.0431(8) Uani 1 1 d . . . H2A H 0.8289 -0.4310 0.3870 0.052 Uiso 1 1 calc R . . C3 C 0.9024(3) -0.2640(3) 0.4271(2) 0.0474(9) Uani 1 1 d . . . H3A H 0.9446 -0.2926 0.4802 0.057 Uiso 1 1 calc R . . C4 C 0.9063(3) -0.1371(4) 0.4024(2) 0.0482(9) Uani 1 1 d . . . H4A H 0.9490 -0.0769 0.4406 0.058 Uiso 1 1 calc R . . C5 C 0.8113(3) -0.3055(3) 0.1126(2) 0.0390(8) Uani 1 1 d . . . C6 C 0.9086(3) -0.2506(4) 0.1493(2) 0.0505(9) Uani 1 1 d . . . H6A H 0.9165 -0.1698 0.1758 0.061 Uiso 1 1 calc R . . C7 C 0.9942(3) -0.3138(4) 0.1474(2) 0.0562(10) Uani 1 1 d . . . H7A H 1.0594 -0.2745 0.1721 0.067 Uiso 1 1 calc R . . C8 C 0.9861(3) -0.4333(4) 0.1101(3) 0.0670(12) Uani 1 1 d . . . C9 C 0.8865(4) -0.4862(5) 0.0726(4) 0.105(2) Uani 1 1 d . . . H9A H 0.8782 -0.5668 0.0459 0.126 Uiso 1 1 calc R . . C10 C 0.8007(4) -0.4243(5) 0.0737(3) 0.0782(16) Uani 1 1 d . . . H10A H 0.7352 -0.4624 0.0481 0.094 Uiso 1 1 calc R . . C11 C 0.9689(3) 0.1176(3) 0.1747(2) 0.0405(8) Uani 1 1 d . . . C12 C 1.0206(3) 0.1610(4) 0.0701(2) 0.0578(10) Uani 1 1 d . . . H12A H 1.0725 0.1825 0.0515 0.069 Uiso 1 1 calc R . . C13 C 0.9226(4) 0.1405(5) 0.0127(3) 0.0694(13) Uani 1 1 d . . . H13A H 0.9063 0.1488 -0.0438 0.083 Uiso 1 1 calc R . . C14 C 0.8492(3) 0.1072(5) 0.0424(3) 0.0660(12) Uani 1 1 d . . . H14A H 0.7813 0.0920 0.0047 0.079 Uiso 1 1 calc R . . C15 C 1.1279(3) 0.2870(5) 0.3349(2) 0.0647(13) Uani 1 1 d . . . C16 C 1.0707(3) 0.3770(5) 0.3556(3) 0.0670(13) Uani 1 1 d . . . H16A H 1.0147 0.3501 0.3680 0.080 Uiso 1 1 calc R . . C17 C 1.0953(4) 0.5084(6) 0.3585(3) 0.0890(17) Uani 1 1 d . . . H17A H 1.0563 0.5700 0.3730 0.107 Uiso 1 1 calc R . . C18 C 1.1797(6) 0.5489(9) 0.3393(4) 0.123(3) Uani 1 1 d . . . C19 C 1.2349(6) 0.4545(11) 0.3183(4) 0.133(4) Uani 1 1 d . . . H19A H 1.2912 0.4799 0.3059 0.160 Uiso 1 1 calc R . . C20 C 1.2105(3) 0.3259(8) 0.3150(3) 0.101(2) Uani 1 1 d . . . H20A H 1.2486 0.2642 0.2995 0.121 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 0.0342(2) 0.0293(2) 0.0398(2) 0.00104(16) 0.00694(17) 0.00281(16) S1 0.0362(4) 0.0327(4) 0.0307(4) 0.0023(3) 0.0056(3) -0.0017(3) S2 0.0358(5) 0.1163(10) 0.0366(5) 0.0104(5) 0.0114(4) 0.0209(6) O1 0.0340(12) 0.0370(12) 0.0377(13) 0.0000(10) 0.0071(10) -0.0063(10) O2 0.0559(15) 0.0462(15) 0.0355(13) 0.0119(11) 0.0025(11) -0.0016(12) O3 0.0540(16) 0.100(2) 0.0387(15) 0.0167(14) 0.0149(13) 0.0218(15) O4 0.0589(19) 0.174(4) 0.063(2) 0.014(2) 0.0219(17) 0.057(2) N1 0.0410(15) 0.0239(13) 0.0346(15) -0.0007(11) 0.0061(12) 0.0016(12) N2 0.0336(14) 0.0254(14) 0.0340(15) 0.0001(11) 0.0031(12) -0.0023(11) N3 0.0413(16) 0.0266(14) 0.0405(16) -0.0062(11) 0.0069(13) -0.0040(12) N4 0.062(3) 0.101(4) 0.155(5) -0.053(3) 0.045(3) 0.003(2) N5 0.0410(16) 0.064(2) 0.0352(16) 0.0070(14) 0.0126(13) 0.0080(14) N6 0.0443(18) 0.052(2) 0.0466(19) -0.0033(14) 0.0116(15) -0.0031(14) N7 0.0481(18) 0.075(2) 0.0371(18) -0.0029(15) 0.0171(15) 0.0050(17) N8 0.151(5) 0.214(7) 0.132(5) 0.096(5) -0.046(4) -0.129(5) C1 0.0277(15) 0.0252(16) 0.0342(17) -0.0030(13) 0.0067(13) 0.0019(12) C2 0.0398(18) 0.0347(19) 0.042(2) 0.0074(15) 0.0019(15) 0.0001(15) C3 0.050(2) 0.038(2) 0.0353(19) 0.0045(15) -0.0032(16) -0.0040(17) C4 0.052(2) 0.042(2) 0.0334(19) -0.0053(15) -0.0022(16) -0.0104(17) C5 0.0401(18) 0.0387(19) 0.0353(18) -0.0028(14) 0.0118(15) -0.0063(15) C6 0.044(2) 0.044(2) 0.056(2) -0.0081(18) 0.0113(18) -0.0044(17) C7 0.041(2) 0.062(3) 0.057(3) -0.008(2) 0.0105(19) -0.0037(19) C8 0.051(2) 0.068(3) 0.084(3) -0.016(2) 0.029(2) 0.004(2) C9 0.078(4) 0.081(4) 0.172(6) -0.075(4) 0.065(4) -0.022(3) C10 0.055(3) 0.078(3) 0.111(4) -0.055(3) 0.044(3) -0.023(2) C11 0.044(2) 0.0376(18) 0.0382(19) -0.0010(15) 0.0142(16) 0.0071(15) C12 0.062(3) 0.071(3) 0.045(2) 0.002(2) 0.027(2) 0.005(2) C13 0.072(3) 0.099(4) 0.034(2) -0.002(2) 0.017(2) 0.005(3) C14 0.052(2) 0.091(3) 0.041(2) -0.012(2) 0.003(2) -0.003(2) C15 0.0333(19) 0.125(4) 0.029(2) 0.006(2) 0.0060(16) -0.023(2) C16 0.044(2) 0.101(4) 0.051(3) 0.009(2) 0.013(2) -0.024(2) C17 0.065(3) 0.105(4) 0.069(3) 0.018(3) -0.003(2) -0.035(3) C18 0.093(5) 0.160(7) 0.066(4) 0.047(4) -0.021(4) -0.076(5) C19 0.077(5) 0.248(11) 0.057(4) 0.036(5) 0.008(3) -0.085(6) C20 0.046(3) 0.216(8) 0.038(2) -0.001(3) 0.013(2) -0.041(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N5 1.967(3) . ? Zn1 N3 2.017(3) . ? Zn1 N2 2.060(2) 2_655 ? Zn1 O1 2.072(2) 2_655 ? S1 O2 1.438(2) . ? S1 O1 1.465(2) . ? S1 N1 1.579(3) . ? S1 C5 1.746(4) . ? S2 O4 1.427(3) . ? S2 O3 1.435(3) . ? S2 N5 1.620(3) . ? S2 C15 1.768(5) . ? O1 Zn1 2.072(2) 2_645 ? N1 C1 1.345(4) . ? N2 C2 1.349(4) . ? N2 C1 1.350(4) . ? N2 Zn1 2.060(2) 2_645 ? N3 C4 1.321(4) . ? N3 C1 1.357(4) . ? N4 C8 1.368(5) . ? N4 H4B 0.8600 . ? N4 H4C 0.8600 . ? N5 C11 1.374(4) . ? N6 C14 1.328(5) . ? N6 C11 1.333(4) . ? N7 C12 1.340(5) . ? N7 C11 1.341(5) . ? N8 C18 1.402(9) . ? N8 H8A 0.8600 . ? N8 H8B 0.8600 . ? C2 C3 1.350(5) . ? C2 H2A 0.9300 . ? C3 C4 1.373(5) . ? C3 H3A 0.9300 . ? C4 H4A 0.9300 . ? C5 C10 1.369(5) . ? C5 C6 1.371(5) . ? C6 C7 1.369(5) . ? C6 H6A 0.9300 . ? C7 C8 1.367(6) . ? C7 H7A 0.9300 . ? C8 C9 1.391(6) . ? C9 C10 1.359(6) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C12 C13 1.356(6) . ? C12 H12A 0.9300 . ? C13 C14 1.361(6) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 C16 1.357(6) . ? C15 C20 1.387(6) . ? C16 C17 1.379(7) . ? C16 H16A 0.9300 . ? C17 C18 1.407(9) . ? C17 H17A 0.9300 . ? C18 C19 1.371(11) . ? C19 C20 1.350(11) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Zn1 N3 111.81(12) . . ? N5 Zn1 N2 118.44(12) . 2_655 ? N3 Zn1 N2 125.95(11) . 2_655 ? N5 Zn1 O1 107.97(11) . 2_655 ? N3 Zn1 O1 91.44(10) . 2_655 ? N2 Zn1 O1 91.15(9) 2_655 2_655 ? O2 S1 O1 112.78(14) . . ? O2 S1 N1 107.42(15) . . ? O1 S1 N1 112.73(14) . . ? O2 S1 C5 110.56(16) . . ? O1 S1 C5 106.36(15) . . ? N1 S1 C5 106.86(15) . . ? O4 S2 O3 116.60(19) . . ? O4 S2 N5 112.31(19) . . ? O3 S2 N5 104.00(16) . . ? O4 S2 C15 108.7(2) . . ? O3 S2 C15 109.1(2) . . ? N5 S2 C15 105.51(18) . . ? S1 O1 Zn1 122.30(12) . 2_645 ? C1 N1 S1 121.2(2) . . ? C2 N2 C1 116.6(3) . . ? C2 N2 Zn1 118.6(2) . 2_645 ? C1 N2 Zn1 123.0(2) . 2_645 ? C4 N3 C1 119.2(3) . . ? C4 N3 Zn1 127.7(2) . . ? C1 N3 Zn1 113.0(2) . . ? C8 N4 H4B 120.0 . . ? C8 N4 H4C 120.0 . . ? H4B N4 H4C 120.0 . . ? C11 N5 S2 122.1(3) . . ? C11 N5 Zn1 114.7(2) . . ? S2 N5 Zn1 122.97(17) . . ? C14 N6 C11 116.5(3) . . ? C12 N7 C11 115.2(3) . . ? C18 N8 H8A 120.0 . . ? C18 N8 H8B 120.0 . . ? H8A N8 H8B 120.0 . . ? N1 C1 N2 125.6(3) . . ? N1 C1 N3 112.3(3) . . ? N2 C1 N3 122.0(3) . . ? N2 C2 C3 123.4(3) . . ? N2 C2 H2A 118.3 . . ? C3 C2 H2A 118.3 . . ? C2 C3 C4 117.0(3) . . ? C2 C3 H3A 121.5 . . ? C4 C3 H3A 121.5 . . ? N3 C4 C3 121.5(3) . . ? N3 C4 H4A 119.3 . . ? C3 C4 H4A 119.3 . . ? C10 C5 C6 119.2(4) . . ? C10 C5 S1 120.2(3) . . ? C6 C5 S1 120.6(3) . . ? C7 C6 C5 120.5(4) . . ? C7 C6 H6A 119.8 . . ? C5 C6 H6A 119.8 . . ? C8 C7 C6 121.6(4) . . ? C8 C7 H7A 119.2 . . ? C6 C7 H7A 119.2 . . ? C7 C8 N4 121.7(4) . . ? C7 C8 C9 116.8(4) . . ? N4 C8 C9 121.5(4) . . ? C10 C9 C8 122.2(4) . . ? C10 C9 H9A 118.9 . . ? C8 C9 H9A 118.9 . . ? C9 C10 C5 119.8(4) . . ? C9 C10 H10A 120.1 . . ? C5 C10 H10A 120.1 . . ? N6 C11 N7 125.4(3) . . ? N6 C11 N5 112.2(3) . . ? N7 C11 N5 122.3(3) . . ? N7 C12 C13 123.6(4) . . ? N7 C12 H12A 118.2 . . ? C13 C12 H12A 118.2 . . ? C12 C13 C14 116.4(4) . . ? C12 C13 H13A 121.8 . . ? C14 C13 H13A 121.8 . . ? N6 C14 C13 122.9(4) . . ? N6 C14 H14A 118.6 . . ? C13 C14 H14A 118.6 . . ? C16 C15 C20 120.6(5) . . ? C16 C15 S2 120.2(3) . . ? C20 C15 S2 119.3(5) . . ? C15 C16 C17 120.1(4) . . ? C15 C16 H16A 119.9 . . ? C17 C16 H16A 119.9 . . ? C16 C17 C18 119.8(7) . . ? C16 C17 H17A 120.1 . . ? C18 C17 H17A 120.1 . . ? C19 C18 N8 122.6(8) . . ? C19 C18 C17 117.9(7) . . ? N8 C18 C17 119.4(9) . . ? C20 C19 C18 122.4(6) . . ? C20 C19 H19A 118.8 . . ? C18 C19 H19A 118.8 . . ? C19 C20 C15 119.1(7) . . ? C19 C20 H20A 120.4 . . ? C15 C20 H20A 120.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 S1 O1 Zn1 -158.72(15) . . . 2_645 ? N1 S1 O1 Zn1 -36.9(2) . . . 2_645 ? C5 S1 O1 Zn1 79.93(18) . . . 2_645 ? O2 S1 N1 C1 -178.9(3) . . . . ? O1 S1 N1 C1 56.3(3) . . . . ? C5 S1 N1 C1 -60.2(3) . . . . ? N5 Zn1 N3 C4 71.9(3) . . . . ? N2 Zn1 N3 C4 -130.6(3) 2_655 . . . ? O1 Zn1 N3 C4 -38.1(3) 2_655 . . . ? N5 Zn1 N3 C1 -103.7(2) . . . . ? N2 Zn1 N3 C1 53.8(3) 2_655 . . . ? O1 Zn1 N3 C1 146.2(2) 2_655 . . . ? O4 S2 N5 C11 -48.3(4) . . . . ? O3 S2 N5 C11 -175.2(3) . . . . ? C15 S2 N5 C11 69.9(3) . . . . ? O4 S2 N5 Zn1 136.8(2) . . . . ? O3 S2 N5 Zn1 9.9(3) . . . . ? C15 S2 N5 Zn1 -105.0(2) . . . . ? N3 Zn1 N5 C11 116.9(2) . . . . ? N2 Zn1 N5 C11 -42.5(3) 2_655 . . . ? O1 Zn1 N5 C11 -144.0(2) 2_655 . . . ? N3 Zn1 N5 S2 -67.9(2) . . . . ? N2 Zn1 N5 S2 132.74(19) 2_655 . . . ? O1 Zn1 N5 S2 31.2(2) 2_655 . . . ? S1 N1 C1 N2 -26.2(4) . . . . ? S1 N1 C1 N3 155.3(2) . . . . ? C2 N2 C1 N1 175.2(3) . . . . ? Zn1 N2 C1 N1 -20.3(4) 2_645 . . . ? C2 N2 C1 N3 -6.5(5) . . . . ? Zn1 N2 C1 N3 158.0(2) 2_645 . . . ? C4 N3 C1 N1 -176.7(3) . . . . ? Zn1 N3 C1 N1 -0.6(3) . . . . ? C4 N3 C1 N2 4.8(5) . . . . ? Zn1 N3 C1 N2 -179.2(2) . . . . ? C1 N2 C2 C3 3.0(5) . . . . ? Zn1 N2 C2 C3 -162.3(3) 2_645 . . . ? N2 C2 C3 C4 2.1(6) . . . . ? C1 N3 C4 C3 0.7(6) . . . . ? Zn1 N3 C4 C3 -174.7(3) . . . . ? C2 C3 C4 N3 -4.0(6) . . . . ? O2 S1 C5 C10 -89.8(4) . . . . ? O1 S1 C5 C10 32.9(4) . . . . ? N1 S1 C5 C10 153.6(4) . . . . ? O2 S1 C5 C6 89.4(3) . . . . ? O1 S1 C5 C6 -147.9(3) . . . . ? N1 S1 C5 C6 -27.2(3) . . . . ? C10 C5 C6 C7 -0.2(6) . . . . ? S1 C5 C6 C7 -179.3(3) . . . . ? C5 C6 C7 C8 -0.8(6) . . . . ? C6 C7 C8 N4 179.4(5) . . . . ? C6 C7 C8 C9 1.4(7) . . . . ? C7 C8 C9 C10 -1.0(9) . . . . ? N4 C8 C9 C10 -179.1(6) . . . . ? C8 C9 C10 C5 0.2(10) . . . . ? C6 C5 C10 C9 0.5(8) . . . . ? S1 C5 C10 C9 179.7(5) . . . . ? C14 N6 C11 N7 0.8(6) . . . . ? C14 N6 C11 N5 179.9(3) . . . . ? C12 N7 C11 N6 -1.4(5) . . . . ? C12 N7 C11 N5 179.7(3) . . . . ? S2 N5 C11 N6 177.2(3) . . . . ? Zn1 N5 C11 N6 -7.5(4) . . . . ? S2 N5 C11 N7 -3.7(5) . . . . ? Zn1 N5 C11 N7 171.6(3) . . . . ? C11 N7 C12 C13 1.4(6) . . . . ? N7 C12 C13 C14 -1.0(7) . . . . ? C11 N6 C14 C13 -0.3(6) . . . . ? C12 C13 C14 N6 0.4(7) . . . . ? O4 S2 C15 C16 -173.5(3) . . . . ? O3 S2 C15 C16 -45.3(4) . . . . ? N5 S2 C15 C16 65.9(3) . . . . ? O4 S2 C15 C20 7.3(4) . . . . ? O3 S2 C15 C20 135.4(3) . . . . ? N5 S2 C15 C20 -113.4(3) . . . . ? C20 C15 C16 C17 -1.1(6) . . . . ? S2 C15 C16 C17 179.7(3) . . . . ? C15 C16 C17 C18 0.4(7) . . . . ? C16 C17 C18 C19 -0.1(8) . . . . ? C16 C17 C18 N8 -178.8(5) . . . . ? N8 C18 C19 C20 179.2(5) . . . . ? C17 C18 C19 C20 0.5(10) . . . . ? C18 C19 C20 C15 -1.2(9) . . . . ? C16 C15 C20 C19 1.5(7) . . . . ? S2 C15 C20 C19 -179.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.525 _refine_diff_density_min -0.814 _refine_diff_density_rms 0.083 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag # D H A symm D-H H...A D...A D-H...A flag example O7 H7 N10 . . 1_555 0.94(4) 1.74(3) 2.617(3) 154(3) yes #============================================================================ # END OF CIF