Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Xintao Wu' _publ_contact_author_address ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Fuzhou CHINA ; _publ_contact_author_email wxt@fjirsm.ac.cn _publ_section_title ; Assembled a novel bright green fluorescent zinc coordination polymer ; loop_ _publ_author_name 'Xintao Wu' 'Ruibiao Fu' 'Shengmin Hu' 'Xihe Huang' 'Yaming Li' ; Longsheng Wang ; 'Sheng-Chang Xiang' data_f1 _database_code_depnum_ccdc_archive 'CCDC 277387' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C124 H120 N8 O32 S6 Zn3' _chemical_formula_weight 2622.75 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' 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' O O 0.0106 0.0060 '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 11.3336(15) _cell_length_b 17.332(3) _cell_length_c 17.721(3) _cell_angle_alpha 110.910(6) _cell_angle_beta 99.2770(10) _cell_angle_gamma 107.205(3) _cell_volume 2964.3(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293.15 _cell_measurement_reflns_used 4654 _cell_measurement_theta_min 3.2130 _cell_measurement_theta_max 24.7121 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2800 _exptl_crystal_size_mid 0.1500 _exptl_crystal_size_min 0.0800 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1362 _exptl_absorpt_coefficient_mu 0.792 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8521 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293.15 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18467 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 24.71 _reflns_number_total 10036 _reflns_number_gt 7428 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+4.6939P] 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 10036 _refine_ls_number_parameters 837 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0791 _refine_ls_wR_factor_ref 0.1714 _refine_ls_wR_factor_gt 0.1509 _refine_ls_goodness_of_fit_ref 1.161 _refine_ls_restrained_S_all 1.161 _refine_ls_shift/su_max 1.595 _refine_ls_shift/su_mean 0.017 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 -1.20046(5) -1.34934(4) -0.28089(4) 0.03764(19) Uani 1 1 d . . . S1 S -0.75607(17) -0.32746(11) 0.28873(12) 0.0612(5) Uani 1 1 d . . . S2 S -1.19209(14) -1.31892(10) -0.45785(9) 0.0471(4) Uani 1 1 d . . . S3 S -1.42893(16) -1.01951(11) -0.20961(10) 0.0529(4) Uani 1 1 d . . . O1 O -0.6974(5) -0.2602(4) 0.3741(4) 0.115(2) Uani 1 1 d . . . O2 O -0.7129(6) -0.2948(5) 0.2320(4) 0.121(2) Uani 1 1 d . . . O3 O -0.7370(5) -0.4070(3) 0.2809(5) 0.118(2) Uani 1 1 d . . . O4 O -1.3613(6) -1.0764(4) -0.2446(3) 0.0995(19) Uani 1 1 d . . . O5 O -1.3884(6) -0.9413(3) -0.2237(3) 0.102(2) Uani 1 1 d . . . O6 O -1.5637(5) -1.0699(4) -0.2361(3) 0.0963(18) Uani 1 1 d . . . O7 O -1.1841(3) -1.2877(2) -0.3675(2) 0.0399(9) Uani 1 1 d . . . O8 O -1.2318(4) -1.2627(3) -0.4920(3) 0.0633(12) Uani 1 1 d . . . O9 O -1.2712(4) -1.4133(3) -0.5063(3) 0.0631(12) Uani 1 1 d . . . O10 O -1.2207(4) -1.4204(3) -0.2003(3) 0.0515(10) Uani 1 1 d D . . H48 H -1.243(7) -1.4836(15) -0.226(4) 0.10(3) Uiso 1 1 d D . . H49 H -1.153(6) -1.397(4) -0.150(3) 0.12(3) Uiso 1 1 d D . . O11 O -1.2754(4) -1.4783(3) -0.3862(3) 0.0577(11) Uani 1 1 d D . . H50 H -1.287(6) -1.468(4) -0.436(3) 0.09(3) Uiso 1 1 d D . . H51 H -1.339(6) -1.535(3) -0.400(4) 0.11(3) Uiso 1 1 d D . . O12 O -1.5424(4) -1.1159(3) -0.4795(3) 0.0493(10) Uani 1 1 d D . . H52 H -1.467(4) -1.119(4) -0.451(4) 0.09(3) Uiso 1 1 d D . . H53 H -1.583(7) -1.168(3) -0.531(3) 0.14(4) Uiso 1 1 d D . . O13 O -1.4223(4) -0.9165(3) -0.3653(3) 0.0548(11) Uani 1 1 d D . . H54 H -1.418(9) -0.931(5) -0.318(3) 0.15(4) Uiso 1 1 d D . . H55 H -1.397(10) -0.8537(17) -0.343(5) 0.19(5) Uiso 1 1 d D . . O14 O -1.3413(7) -1.1373(5) -0.4020(4) 0.114(2) Uani 1 1 d D . . H56 H -1.297(10) -1.178(6) -0.415(7) 0.19(5) Uiso 1 1 d D . . H57 H -1.384(10) -1.151(7) -0.363(6) 0.18(5) Uiso 1 1 d D . . O15 O -1.5246(7) -1.3654(6) -0.5695(8) 0.191(5) Uani 1 1 d D . . H58 H -1.50(3) -1.38(2) -0.524(14) 0.9(2) Uiso 1 1 d D . . H59 H -1.47(8) -1.30(2) -0.54(3) 1.1(10) Uiso 1 1 d D . . O16 O -1.467(5) -1.343(5) -0.721(3) 1.50(10) Uani 1 1 d D . . H60 H -1.415(4) -1.347(3) -0.675(3) 0.017(11) Uiso 1 1 d D . . H61 H -1.414(12) -1.289(7) -0.722(8) 0.24(6) Uiso 1 1 d D . . N1 N -1.3914(4) -1.3551(3) -0.2879(3) 0.0391(11) Uani 1 1 d . . . N2 N -1.0113(4) -1.3496(3) -0.2738(3) 0.0372(10) Uani 1 1 d . . . N3 N -1.1191(4) -1.2150(3) -0.1744(3) 0.0375(10) Uani 1 1 d . . . N4 N -1.6860(4) -1.0005(3) -0.4955(3) 0.0418(11) Uani 1 1 d . . . C1 C -0.9262(6) -0.3539(4) 0.2664(4) 0.0515(15) Uani 1 1 d . . . C2 C -0.9723(8) -0.3088(4) 0.3297(5) 0.069(2) Uani 1 1 d . . . H1 H -0.9146 -0.2672 0.3825 0.082 Uiso 1 1 calc R . . C3 C -1.1034(8) -0.3254(5) 0.3148(5) 0.075(2) Uani 1 1 d . . . H2 H -1.1333 -0.2952 0.3574 0.090 Uiso 1 1 calc R . . C4 C -1.1881(7) -0.3862(4) 0.2373(5) 0.0646(18) Uani 1 1 d . . . H3 H -1.2755 -0.3958 0.2260 0.077 Uiso 1 1 calc R . . C5 C -1.1429(7) -0.4336(4) 0.1754(4) 0.0611(17) Uani 1 1 d . . . H4 H -1.2016 -0.4763 0.1234 0.073 Uiso 1 1 calc R . . C6 C -1.0126(6) -0.4192(4) 0.1890(4) 0.0491(15) Uani 1 1 d . . . C7 C -0.9699(6) -0.4765(4) 0.1235(4) 0.0519(15) Uani 1 1 d . . . H5 H -0.8892 -0.4513 0.1176 0.062 Uiso 1 1 calc R . . C8 C -1.0411(6) -0.5616(4) 0.0732(4) 0.0542(16) Uani 1 1 d . . . H6 H -1.1238 -0.5832 0.0778 0.065 Uiso 1 1 calc R . . C9 C -1.0063(6) -0.6259(4) 0.0113(4) 0.0514(15) Uani 1 1 d . . . C10 C -1.1018(6) -0.7096(4) -0.0417(4) 0.0655(19) Uani 1 1 d . . . H7 H -1.1858 -0.7214 -0.0383 0.079 Uiso 1 1 calc R . . C11 C -1.0760(6) -0.7751(4) -0.0987(4) 0.0605(18) Uani 1 1 d . . . H8 H -1.1427 -0.8306 -0.1322 0.073 Uiso 1 1 calc R . . C12 C -0.9539(6) -0.7615(4) -0.1080(4) 0.0472(14) Uani 1 1 d . . . C13 C -0.8594(6) -0.6777(4) -0.0569(4) 0.0490(15) Uani 1 1 d . . . H9 H -0.7761 -0.6657 -0.0618 0.059 Uiso 1 1 calc R . . C14 C -0.8835(5) -0.6113(4) 0.0009(4) 0.0496(15) Uani 1 1 d . . . H10 H -0.8169 -0.5557 0.0336 0.060 Uiso 1 1 calc R . . C15 C -0.9267(5) -0.8349(4) -0.1660(4) 0.0433(13) Uani 1 1 d . . . C16 C -1.0237(6) -0.9064(4) -0.2349(4) 0.0537(16) Uani 1 1 d . . . H11 H -1.1057 -0.9051 -0.2476 0.064 Uiso 1 1 calc R . . C17 C -1.0027(6) -0.9794(4) -0.2853(4) 0.0548(16) Uani 1 1 d . . . H12 H -1.0708 -1.0262 -0.3308 0.066 Uiso 1 1 calc R . . C18 C -0.8809(6) -0.9846(4) -0.2693(4) 0.0471(14) Uani 1 1 d . . . C19 C -0.7820(6) -0.9115(4) -0.2023(4) 0.0577(17) Uani 1 1 d . . . H13 H -0.6989 -0.9116 -0.1916 0.069 Uiso 1 1 calc R . . C20 C -0.8035(6) -0.8384(4) -0.1507(4) 0.0572(16) Uani 1 1 d . . . H14 H -0.7354 -0.7912 -0.1055 0.069 Uiso 1 1 calc R . . C21 C -0.8586(6) -1.0641(4) -0.3184(4) 0.0515(15) Uani 1 1 d . . . H15 H -0.7739 -1.0610 -0.3072 0.062 Uiso 1 1 calc R . . C22 C -0.9486(6) -1.1397(4) -0.3772(4) 0.0502(15) Uani 1 1 d . . . H16 H -1.0322 -1.1412 -0.3907 0.060 Uiso 1 1 calc R . . C23 C -0.9290(5) -1.2221(4) -0.4236(3) 0.0427(13) Uani 1 1 d . . . C24 C -0.8056(6) -1.2191(5) -0.4290(4) 0.0583(17) Uani 1 1 d . . . H17 H -0.7370 -1.1639 -0.4065 0.070 Uiso 1 1 calc R . . C25 C -0.7841(7) -1.2962(5) -0.4670(4) 0.0611(18) Uani 1 1 d . . . H18 H -0.7011 -1.2928 -0.4685 0.073 Uiso 1 1 calc R . . C26 C -0.8854(7) -1.3783(5) -0.5029(4) 0.0617(18) Uani 1 1 d . . . H19 H -0.8712 -1.4303 -0.5292 0.074 Uiso 1 1 calc R . . C27 C -1.0088(6) -1.3831(4) -0.4995(4) 0.0527(15) Uani 1 1 d . . . H20 H -1.0768 -1.4385 -0.5226 0.063 Uiso 1 1 calc R . . C28 C -1.0315(5) -1.3062(4) -0.4621(3) 0.0432(13) Uani 1 1 d . . . C29 C -1.3758(5) -0.9852(4) -0.0980(4) 0.0431(13) Uani 1 1 d . . . C30 C -1.3419(5) -1.0475(4) -0.0755(4) 0.0519(15) Uani 1 1 d . . . H22 H -1.3428 -1.0988 -0.1175 0.062 Uiso 1 1 calc R . . C31 C -1.3075(6) -1.0337(5) 0.0075(4) 0.0561(16) Uani 1 1 d . . . H23 H -1.2872 -1.0761 0.0215 0.067 Uiso 1 1 calc R . . C32 C -1.3032(6) -0.9578(5) 0.0692(4) 0.0625(18) Uani 1 1 d . . . H24 H -1.2785 -0.9476 0.1257 0.075 Uiso 1 1 calc R . . C33 C -1.3358(6) -0.8956(4) 0.0479(4) 0.0573(16) Uani 1 1 d . . . H25 H -1.3313 -0.8437 0.0910 0.069 Uiso 1 1 calc R . . C34 C -1.3748(5) -0.9080(4) -0.0356(4) 0.0444(14) Uani 1 1 d . . . C35 C -1.4103(5) -0.8388(4) -0.0532(4) 0.0481(14) Uani 1 1 d . . . H26 H -1.4129 -0.8388 -0.1060 0.058 Uiso 1 1 calc R . . C36 C -1.4385(6) -0.7769(4) 0.0022(4) 0.0579(17) Uani 1 1 d . . . H27 H -1.4458 -0.7839 0.0511 0.069 Uiso 1 1 calc R . . C37 C -1.4597(6) -0.6994(4) -0.0028(4) 0.0562(16) Uani 1 1 d . . . C38 C -1.4978(7) -0.6462(4) 0.0612(4) 0.0651(18) Uani 1 1 d . . . H28 H -1.5140 -0.6631 0.1040 0.078 Uiso 1 1 calc R . . C39 C -1.5116(7) -0.5698(4) 0.0621(5) 0.0685(19) Uani 1 1 d . . . H29 H -1.5352 -0.5357 0.1063 0.082 Uiso 1 1 calc R . . C40 C -1.4916(6) -0.5419(4) -0.0006(5) 0.0570(17) Uani 1 1 d . . . C41 C -1.4552(7) -0.5950(4) -0.0644(5) 0.0664(19) Uani 1 1 d . . . H30 H -1.4415 -0.5785 -0.1078 0.080 Uiso 1 1 calc R . . C42 C -1.4385(7) -0.6716(4) -0.0659(5) 0.0652(19) Uani 1 1 d . . . H31 H -1.4130 -0.7048 -0.1095 0.078 Uiso 1 1 calc R . . C43 C -1.4218(5) -1.2857(4) -0.2835(5) 0.0581(18) Uani 1 1 d . . . H32 H -1.3585 -1.2358 -0.2812 0.070 Uiso 1 1 calc R . . C44 C -1.4867(5) -1.4262(4) -0.2943(4) 0.0523(16) Uani 1 1 d . . . H33 H -1.4691 -1.4766 -0.2993 0.063 Uiso 1 1 calc R . . C45 C -1.6089(5) -1.4298(4) -0.2939(4) 0.0503(16) Uani 1 1 d . . . H34 H -1.6716 -1.4819 -0.2992 0.060 Uiso 1 1 calc R . . C46 C -0.9896(5) -1.4253(4) -0.2884(4) 0.0475(15) Uani 1 1 d . . . H35 H -1.0573 -1.4766 -0.2970 0.057 Uiso 1 1 calc R . . C47 C -0.8707(5) -1.4293(4) -0.2911(4) 0.0449(14) Uani 1 1 d . . . H36 H -0.8587 -1.4822 -0.2998 0.054 Uiso 1 1 calc R . . C48 C -0.7681(5) -1.3542(3) -0.2808(3) 0.0349(12) Uani 1 1 d . . . C49 C -0.7934(5) -1.2773(4) -0.2655(3) 0.0379(12) Uani 1 1 d . . . H37 H -0.7281 -1.2250 -0.2573 0.045 Uiso 1 1 calc R . . C50 C -0.9135(5) -1.2777(3) -0.2625(3) 0.0367(12) Uani 1 1 d . . . H38 H -0.9271 -1.2250 -0.2521 0.044 Uiso 1 1 calc R . . C51 C -0.6390(5) -1.3557(3) -0.2854(3) 0.0341(12) Uani 1 1 d . . . C52 C -0.5414(5) -1.2836(4) -0.2819(5) 0.0595(18) Uani 1 1 d . . . H39 H -0.5568 -1.2328 -0.2785 0.071 Uiso 1 1 calc R . . C53 C -1.0945(6) -1.1405(4) -0.1850(4) 0.0462(14) Uani 1 1 d . . . H40 H -1.1090 -1.1451 -0.2399 0.055 Uiso 1 1 calc R . . C54 C -1.0481(6) -1.0563(4) -0.1186(4) 0.0480(15) Uani 1 1 d . . . H41 H -1.0330 -1.0065 -0.1302 0.058 Uiso 1 1 calc R . . C55 C -1.0242(5) -1.0445(3) -0.0368(3) 0.0353(12) Uani 1 1 d . . . C56 C -1.0455(8) -1.1215(4) -0.0262(4) 0.078(2) Uani 1 1 d . . . H42 H -1.0272 -1.1183 0.0282 0.094 Uiso 1 1 calc R . . C57 C -1.0935(8) -1.2033(4) -0.0949(4) 0.079(2) Uani 1 1 d . . . H43 H -1.1089 -1.2539 -0.0846 0.095 Uiso 1 1 calc R . . C58 C -1.7035(6) -0.9302(5) -0.4440(5) 0.072(2) Uani 1 1 d . . . H44 H -1.6311 -0.8803 -0.4056 0.086 Uiso 1 1 calc R . . C59 C -1.8241(6) -0.9278(4) -0.4451(5) 0.068(2) Uani 1 1 d . . . H45 H -1.8309 -0.8762 -0.4089 0.081 Uiso 1 1 calc R . . C60 C -1.9338(5) -1.0000(4) -0.4986(4) 0.0398(13) Uani 1 1 d . . . C61 C -1.9151(6) -1.0730(4) -0.5498(5) 0.066(2) Uani 1 1 d . . . H46 H -1.9860 -1.1246 -0.5872 0.079 Uiso 1 1 calc R . . C62 C -1.7920(6) -1.0703(4) -0.5462(5) 0.0636(19) Uani 1 1 d . . . H47 H -1.7830 -1.1212 -0.5819 0.076 Uiso 1 1 calc R . . Zn2 Zn -1.5000 -1.0000 -0.5000 0.0420(3) Uani 1 2 d S . . 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 0.0269(3) 0.0355(4) 0.0474(4) 0.0118(3) 0.0129(3) 0.0142(3) S1 0.0670(11) 0.0357(9) 0.0637(11) 0.0128(8) 0.0098(9) 0.0125(8) S2 0.0426(8) 0.0532(9) 0.0402(8) 0.0132(7) 0.0109(7) 0.0203(7) S3 0.0588(10) 0.0463(9) 0.0471(9) 0.0173(8) 0.0153(8) 0.0152(8) O1 0.076(4) 0.088(4) 0.086(4) -0.024(3) 0.006(3) -0.009(3) O2 0.089(4) 0.194(7) 0.141(6) 0.124(6) 0.064(4) 0.056(4) O3 0.081(4) 0.042(3) 0.181(7) 0.024(4) -0.025(4) 0.022(3) O4 0.138(5) 0.124(5) 0.063(3) 0.035(3) 0.049(4) 0.082(4) O5 0.184(6) 0.052(3) 0.049(3) 0.026(3) 0.016(3) 0.021(3) O6 0.054(3) 0.131(5) 0.067(3) 0.031(3) 0.001(3) 0.009(3) O7 0.039(2) 0.040(2) 0.034(2) 0.0074(17) 0.0130(16) 0.0168(17) O8 0.067(3) 0.081(3) 0.054(3) 0.033(3) 0.013(2) 0.042(3) O9 0.054(3) 0.053(3) 0.047(3) -0.002(2) 0.005(2) 0.008(2) O10 0.048(2) 0.042(3) 0.064(3) 0.024(2) 0.012(2) 0.017(2) O11 0.053(3) 0.040(3) 0.061(3) 0.004(2) 0.014(2) 0.016(2) O12 0.043(2) 0.048(3) 0.060(3) 0.028(2) 0.013(2) 0.017(2) O13 0.059(3) 0.051(3) 0.049(3) 0.024(2) 0.012(2) 0.013(2) O14 0.141(6) 0.178(7) 0.077(4) 0.057(5) 0.036(4) 0.128(6) O15 0.085(5) 0.120(7) 0.294(13) 0.084(8) -0.042(6) -0.003(5) O16 1.7(2) 2.0(3) 1.38(19) 0.79(18) 1.22(19) 1.1(2) N1 0.031(2) 0.034(3) 0.056(3) 0.018(2) 0.017(2) 0.016(2) N2 0.030(2) 0.034(3) 0.049(3) 0.016(2) 0.014(2) 0.016(2) N3 0.038(2) 0.037(3) 0.040(3) 0.015(2) 0.014(2) 0.019(2) N4 0.035(3) 0.039(3) 0.055(3) 0.021(2) 0.016(2) 0.017(2) C1 0.064(4) 0.032(3) 0.053(4) 0.014(3) 0.017(3) 0.015(3) C2 0.092(6) 0.037(4) 0.059(5) 0.012(3) 0.019(4) 0.015(4) C3 0.090(6) 0.055(5) 0.080(6) 0.022(4) 0.048(5) 0.027(4) C4 0.065(4) 0.053(4) 0.079(5) 0.021(4) 0.027(4) 0.032(4) C5 0.067(4) 0.052(4) 0.063(4) 0.024(3) 0.014(4) 0.025(4) C6 0.058(4) 0.042(3) 0.046(4) 0.017(3) 0.012(3) 0.020(3) C7 0.059(4) 0.046(4) 0.051(4) 0.018(3) 0.016(3) 0.024(3) C8 0.057(4) 0.046(4) 0.058(4) 0.018(3) 0.019(3) 0.022(3) C9 0.054(4) 0.043(4) 0.045(4) 0.010(3) 0.008(3) 0.017(3) C10 0.042(4) 0.052(4) 0.073(5) 0.001(4) 0.011(3) 0.013(3) C11 0.043(4) 0.044(4) 0.069(5) 0.004(3) 0.011(3) 0.010(3) C12 0.051(4) 0.043(4) 0.040(3) 0.016(3) 0.007(3) 0.014(3) C13 0.059(4) 0.049(4) 0.039(3) 0.013(3) 0.019(3) 0.026(3) C14 0.043(3) 0.042(3) 0.048(4) 0.018(3) 0.007(3) -0.001(3) C15 0.046(3) 0.034(3) 0.041(3) 0.011(3) 0.008(3) 0.012(3) C16 0.054(4) 0.054(4) 0.049(4) 0.018(3) 0.008(3) 0.024(3) C17 0.058(4) 0.037(3) 0.053(4) 0.010(3) 0.002(3) 0.017(3) C18 0.055(4) 0.036(3) 0.046(4) 0.014(3) 0.013(3) 0.016(3) C19 0.051(4) 0.059(4) 0.058(4) 0.016(3) 0.019(3) 0.025(3) C20 0.047(4) 0.051(4) 0.055(4) 0.009(3) 0.013(3) 0.014(3) C21 0.061(4) 0.046(4) 0.044(4) 0.015(3) 0.014(3) 0.021(3) C22 0.060(4) 0.039(3) 0.056(4) 0.018(3) 0.028(3) 0.023(3) C23 0.051(3) 0.044(3) 0.038(3) 0.019(3) 0.018(3) 0.020(3) C24 0.056(4) 0.062(4) 0.059(4) 0.027(4) 0.028(3) 0.019(3) C25 0.060(4) 0.080(5) 0.063(4) 0.033(4) 0.036(4) 0.041(4) C26 0.073(5) 0.057(4) 0.066(5) 0.023(4) 0.036(4) 0.036(4) C27 0.058(4) 0.046(4) 0.054(4) 0.015(3) 0.026(3) 0.025(3) C28 0.049(3) 0.052(4) 0.035(3) 0.017(3) 0.020(3) 0.026(3) C29 0.035(3) 0.043(3) 0.043(3) 0.015(3) 0.011(3) 0.009(3) C30 0.047(3) 0.053(4) 0.061(4) 0.028(3) 0.023(3) 0.020(3) C31 0.052(4) 0.070(5) 0.066(5) 0.039(4) 0.027(3) 0.031(3) C32 0.061(4) 0.090(5) 0.049(4) 0.035(4) 0.020(3) 0.037(4) C33 0.057(4) 0.063(4) 0.050(4) 0.018(3) 0.015(3) 0.030(3) C34 0.035(3) 0.045(3) 0.048(4) 0.019(3) 0.011(3) 0.011(3) C35 0.049(3) 0.045(4) 0.051(4) 0.020(3) 0.012(3) 0.022(3) C36 0.058(4) 0.054(4) 0.063(4) 0.024(3) 0.020(3) 0.023(3) C37 0.049(4) 0.037(3) 0.071(5) 0.015(3) 0.008(3) 0.014(3) C38 0.079(5) 0.052(4) 0.059(4) 0.019(3) 0.013(4) 0.029(4) C39 0.077(5) 0.053(4) 0.064(5) 0.013(4) 0.015(4) 0.030(4) C40 0.037(3) 0.047(4) 0.072(5) 0.018(4) 0.006(3) 0.010(3) C41 0.079(5) 0.052(4) 0.080(5) 0.033(4) 0.035(4) 0.028(4) C42 0.073(5) 0.057(4) 0.084(5) 0.035(4) 0.037(4) 0.035(4) C43 0.033(3) 0.044(4) 0.110(6) 0.043(4) 0.030(3) 0.016(3) C44 0.044(3) 0.043(4) 0.080(5) 0.025(3) 0.030(3) 0.026(3) C45 0.030(3) 0.040(3) 0.086(5) 0.027(3) 0.023(3) 0.017(3) C46 0.029(3) 0.037(3) 0.078(4) 0.022(3) 0.021(3) 0.013(3) C47 0.033(3) 0.038(3) 0.070(4) 0.026(3) 0.021(3) 0.017(3) C48 0.029(3) 0.039(3) 0.038(3) 0.016(3) 0.011(2) 0.016(2) C49 0.027(3) 0.035(3) 0.050(3) 0.015(3) 0.014(2) 0.012(2) C50 0.032(3) 0.030(3) 0.047(3) 0.016(3) 0.011(2) 0.011(2) C51 0.025(3) 0.037(3) 0.037(3) 0.013(2) 0.010(2) 0.012(2) C52 0.039(3) 0.049(4) 0.111(6) 0.044(4) 0.033(4) 0.024(3) C53 0.059(4) 0.041(3) 0.034(3) 0.010(3) 0.014(3) 0.022(3) C54 0.065(4) 0.031(3) 0.045(4) 0.014(3) 0.019(3) 0.016(3) C55 0.040(3) 0.031(3) 0.034(3) 0.011(2) 0.010(2) 0.015(2) C56 0.155(8) 0.040(4) 0.032(4) 0.015(3) 0.018(4) 0.033(4) C57 0.152(8) 0.034(4) 0.052(4) 0.023(3) 0.027(5) 0.032(4) C58 0.035(3) 0.068(5) 0.078(5) -0.002(4) 0.013(3) 0.016(3) C59 0.044(4) 0.052(4) 0.087(5) 0.003(4) 0.023(4) 0.023(3) C60 0.039(3) 0.042(3) 0.049(3) 0.025(3) 0.021(3) 0.019(3) C61 0.030(3) 0.040(4) 0.102(6) 0.008(4) 0.011(3) 0.009(3) C62 0.038(3) 0.039(4) 0.100(6) 0.012(4) 0.019(4) 0.019(3) Zn2 0.0313(5) 0.0435(6) 0.0561(6) 0.0241(5) 0.0161(4) 0.0158(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 N1 2.118(4) . ? Zn1 N2 2.129(4) . ? Zn1 O11 2.142(4) . ? Zn1 O7 2.162(4) . ? Zn1 O10 2.191(4) . ? Zn1 N3 2.206(4) . ? S1 O2 1.405(5) . ? S1 O3 1.420(5) . ? S1 O1 1.431(5) . ? S1 C1 1.785(7) . ? S2 O9 1.449(4) . ? S2 O8 1.453(4) . ? S2 O7 1.473(4) . ? S2 C28 1.785(6) . ? S3 O6 1.415(5) . ? S3 O5 1.421(5) . ? S3 O4 1.452(5) . ? S3 C29 1.787(6) . ? O12 Zn2 2.099(4) . ? O13 Zn2 2.161(4) . ? N1 C43 1.326(7) . ? N1 C44 1.331(7) . ? N2 C50 1.325(6) . ? N2 C46 1.348(6) . ? N3 C57 1.320(8) . ? N3 C53 1.325(7) . ? N4 C62 1.316(7) . ? N4 C58 1.329(8) . ? N4 Zn2 2.120(4) . ? C1 C6 1.388(8) . ? C1 C2 1.395(9) . ? C2 C3 1.388(10) . ? C3 C4 1.364(10) . ? C4 C5 1.388(9) . ? C5 C6 1.387(8) . ? C6 C7 1.488(8) . ? C7 C8 1.321(8) . ? C8 C9 1.459(8) . ? C9 C10 1.387(8) . ? C9 C14 1.394(8) . ? C10 C11 1.368(8) . ? C11 C12 1.381(8) . ? C12 C13 1.380(8) . ? C12 C15 1.474(8) . ? C13 C14 1.371(8) . ? C15 C16 1.384(8) . ? C15 C20 1.402(8) . ? C16 C17 1.376(8) . ? C17 C18 1.400(8) . ? C18 C19 1.388(8) . ? C18 C21 1.463(8) . ? C19 C20 1.389(8) . ? C21 C22 1.317(8) . ? C22 C23 1.475(8) . ? C23 C24 1.403(8) . ? C23 C28 1.405(8) . ? C24 C25 1.380(9) . ? C25 C26 1.379(9) . ? C26 C27 1.389(8) . ? C27 C28 1.380(8) . ? C29 C34 1.394(8) . ? C29 C30 1.405(8) . ? C30 C31 1.372(8) . ? C31 C32 1.360(9) . ? C32 C33 1.386(9) . ? C33 C34 1.392(8) . ? C34 C35 1.487(7) . ? C35 C36 1.331(8) . ? C36 C37 1.462(8) . ? C37 C42 1.395(9) . ? C37 C38 1.403(9) . ? C38 C39 1.373(9) . ? C39 C40 1.386(9) . ? C40 C41 1.388(9) . ? C40 C40 1.514(12) 2_245 ? C41 C42 1.388(8) . ? C43 C52 1.371(7) 1_455 ? C44 C45 1.369(7) . ? C45 C51 1.388(7) 1_455 ? C46 C47 1.377(7) . ? C47 C48 1.395(7) . ? C48 C49 1.387(7) . ? C48 C51 1.487(7) . ? C49 C50 1.369(7) . ? C51 C52 1.377(7) . ? C51 C45 1.388(7) 1_655 ? C52 C43 1.371(7) 1_655 ? C53 C54 1.383(7) . ? C54 C55 1.358(7) . ? C55 C56 1.371(8) . ? C55 C55 1.487(10) 2_335 ? C56 C57 1.373(9) . ? C58 C59 1.376(8) . ? C59 C60 1.365(8) . ? C60 C61 1.368(8) . ? C60 C60 1.494(10) 2_134 ? C61 C62 1.372(8) . ? Zn2 O12 2.099(4) 2_234 ? Zn2 N4 2.120(4) 2_234 ? Zn2 O13 2.161(4) 2_234 ? 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 N2 177.30(16) . . ? N1 Zn1 O11 89.93(17) . . ? N2 Zn1 O11 88.36(16) . . ? N1 Zn1 O7 92.08(15) . . ? N2 Zn1 O7 90.00(15) . . ? O11 Zn1 O7 89.45(17) . . ? N1 Zn1 O10 88.32(16) . . ? N2 Zn1 O10 89.49(16) . . ? O11 Zn1 O10 86.76(18) . . ? O7 Zn1 O10 176.18(15) . . ? N1 Zn1 N3 91.19(16) . . ? N2 Zn1 N3 90.57(16) . . ? O11 Zn1 N3 178.22(17) . . ? O7 Zn1 N3 89.14(15) . . ? O10 Zn1 N3 94.65(17) . . ? O2 S1 O3 113.4(5) . . ? O2 S1 O1 110.8(4) . . ? O3 S1 O1 110.5(4) . . ? O2 S1 C1 108.2(3) . . ? O3 S1 C1 106.8(3) . . ? O1 S1 C1 106.7(3) . . ? O9 S2 O8 113.4(3) . . ? O9 S2 O7 112.2(2) . . ? O8 S2 O7 110.6(2) . . ? O9 S2 C28 106.3(3) . . ? O8 S2 C28 108.2(3) . . ? O7 S2 C28 105.7(2) . . ? O6 S3 O5 117.1(4) . . ? O6 S3 O4 110.5(4) . . ? O5 S3 O4 110.2(4) . . ? O6 S3 C29 105.9(3) . . ? O5 S3 C29 107.4(3) . . ? O4 S3 C29 104.9(3) . . ? S2 O7 Zn1 135.2(2) . . ? C43 N1 C44 115.9(5) . . ? C43 N1 Zn1 121.1(3) . . ? C44 N1 Zn1 123.0(3) . . ? C50 N2 C46 117.6(4) . . ? C50 N2 Zn1 121.1(3) . . ? C46 N2 Zn1 120.9(3) . . ? C57 N3 C53 115.1(5) . . ? C57 N3 Zn1 121.8(4) . . ? C53 N3 Zn1 123.1(4) . . ? C62 N4 C58 115.8(5) . . ? C62 N4 Zn2 121.5(4) . . ? C58 N4 Zn2 122.7(4) . . ? C6 C1 C2 119.8(6) . . ? C6 C1 S1 121.6(5) . . ? C2 C1 S1 118.6(5) . . ? C3 C2 C1 120.8(7) . . ? C4 C3 C2 119.7(7) . . ? C3 C4 C5 119.6(7) . . ? C6 C5 C4 121.9(7) . . ? C5 C6 C1 118.2(6) . . ? C5 C6 C7 120.0(6) . . ? C1 C6 C7 121.7(6) . . ? C8 C7 C6 123.1(6) . . ? C7 C8 C9 128.2(6) . . ? C10 C9 C14 116.2(6) . . ? C10 C9 C8 118.3(6) . . ? C14 C9 C8 125.5(6) . . ? C11 C10 C9 122.0(6) . . ? C10 C11 C12 121.9(6) . . ? C13 C12 C11 116.3(6) . . ? C13 C12 C15 122.8(5) . . ? C11 C12 C15 120.8(5) . . ? C14 C13 C12 122.5(6) . . ? C13 C14 C9 121.1(6) . . ? C16 C15 C20 117.1(6) . . ? C16 C15 C12 121.4(5) . . ? C20 C15 C12 121.4(5) . . ? C17 C16 C15 122.2(6) . . ? C16 C17 C18 121.2(6) . . ? C19 C18 C17 116.9(6) . . ? C19 C18 C21 121.0(6) . . ? C17 C18 C21 122.1(6) . . ? C18 C19 C20 121.9(6) . . ? C19 C20 C15 120.7(6) . . ? C22 C21 C18 125.4(6) . . ? C21 C22 C23 126.1(6) . . ? C24 C23 C28 117.7(5) . . ? C24 C23 C22 120.7(6) . . ? C28 C23 C22 121.6(5) . . ? C25 C24 C23 121.3(6) . . ? C24 C25 C26 120.1(6) . . ? C25 C26 C27 119.6(6) . . ? C28 C27 C26 120.7(6) . . ? C27 C28 C23 120.5(5) . . ? C27 C28 S2 117.5(5) . . ? C23 C28 S2 121.8(4) . . ? C34 C29 C30 120.1(5) . . ? C34 C29 S3 125.8(4) . . ? C30 C29 S3 114.0(4) . . ? C31 C30 C29 121.0(6) . . ? C32 C31 C30 119.6(6) . . ? C31 C32 C33 119.9(6) . . ? C32 C33 C34 122.4(6) . . ? C33 C34 C29 117.0(5) . . ? C33 C34 C35 119.0(6) . . ? C29 C34 C35 124.0(5) . . ? C36 C35 C34 123.6(6) . . ? C35 C36 C37 129.2(6) . . ? C42 C37 C38 116.7(6) . . ? C42 C37 C36 124.0(6) . . ? C38 C37 C36 119.3(6) . . ? C39 C38 C37 121.5(7) . . ? C38 C39 C40 122.2(7) . . ? C39 C40 C41 116.3(6) . . ? C39 C40 C40 121.8(8) . 2_245 ? C41 C40 C40 121.9(8) . 2_245 ? C42 C41 C40 122.5(7) . . ? C41 C42 C37 120.7(7) . . ? N1 C43 C52 123.6(5) . 1_455 ? N1 C44 C45 124.2(5) . . ? C44 C45 C51 119.9(5) . 1_455 ? N2 C46 C47 122.3(5) . . ? C46 C47 C48 120.3(5) . . ? C49 C48 C47 116.0(5) . . ? C49 C48 C51 121.7(4) . . ? C47 C48 C51 122.3(5) . . ? C50 C49 C48 120.6(5) . . ? N2 C50 C49 123.1(5) . . ? C52 C51 C45 115.6(5) . 1_655 ? C52 C51 C48 122.0(5) . . ? C45 C51 C48 122.4(5) 1_655 . ? C43 C52 C51 120.8(5) 1_655 . ? N3 C53 C54 123.3(5) . . ? C55 C54 C53 121.6(5) . . ? C54 C55 C56 114.8(5) . . ? C54 C55 C55 123.7(6) . 2_335 ? C56 C55 C55 121.6(6) . 2_335 ? C55 C56 C57 120.8(6) . . ? N3 C57 C56 124.4(6) . . ? N4 C58 C59 122.9(6) . . ? C60 C59 C58 121.1(6) . . ? C59 C60 C61 115.7(5) . . ? C59 C60 C60 122.6(7) . 2_134 ? C61 C60 C60 121.7(7) . 2_134 ? C60 C61 C62 120.2(6) . . ? N4 C62 C61 124.3(6) . . ? O12 Zn2 O12 180.000(1) 2_234 . ? O12 Zn2 N4 90.09(16) 2_234 2_234 ? O12 Zn2 N4 89.91(16) . 2_234 ? O12 Zn2 N4 89.91(16) 2_234 . ? O12 Zn2 N4 90.09(16) . . ? N4 Zn2 N4 180.000(9) 2_234 . ? O12 Zn2 O13 89.03(17) 2_234 . ? O12 Zn2 O13 90.97(17) . . ? N4 Zn2 O13 89.87(18) 2_234 . ? N4 Zn2 O13 90.13(17) . . ? O12 Zn2 O13 90.97(17) 2_234 2_234 ? O12 Zn2 O13 89.03(17) . 2_234 ? N4 Zn2 O13 90.13(17) 2_234 2_234 ? N4 Zn2 O13 89.87(17) . 2_234 ? O13 Zn2 O13 180.000(2) . 2_234 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H48 O3 0.96(2) 1.72(2) 2.665(6) 170(7) 2_335 O11 H50 O9 0.95(2) 1.82(3) 2.740(7) 161(6) . O11 H51 O15 0.94(2) 1.78(3) 2.714(9) 171(7) 2_224 O12 H52 O14 0.94(2) 1.72(2) 2.659(7) 173(6) . O12 H53 O1 0.95(2) 1.79(3) 2.716(7) 164(7) 1_444 O13 H54 O5 0.96(2) 1.73(3) 2.682(6) 170(8) . O13 H55 O1 0.94(2) 2.25(6) 3.032(8) 139(7) 2_345 O14 H56 O8 0.96(2) 2.03(5) 2.927(8) 155(9) . O14 H57 O4 0.96(2) 1.95(9) 2.681(8) 131(9) . O16 H60 O15 0.96(2) 2.46(4) 2.98(5) 114(5) . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.488 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.074