# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2005 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Mike Ward' 'Harry Adams' 'J. Jeffery' 'T. Riis-Johannessen' 'Tanya K. Ronson' _publ_contact_author_name 'Mike Ward' _publ_contact_author_address ; Prof. Mike Ward Department of Chemistry University of Sheffield SHEFFIELD S3 7HF ; _publ_contact_author_fax '0114 2229346' _publ_contact_author_email m.d.ward@sheffield.ac.uk _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Mixed Ligand Helicates and Mesocates ; _publ_contact_letter ; This CIF file contains details of the 2 crystal structure in the paper 'Mixed-ligand helicates and mesocates' by T. K. Ronson et al, submitted to New J. Chem. for publication. ; #======================================================== data_mossm _database_code_depnum_ccdc_archive 'CCDC 289194' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H44 Cu2 N8 O4' _chemical_formula_weight 1044.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 11.4252(7) _cell_length_b 25.7105(16) _cell_length_c 31.2552(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9181.1(10) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1993 _cell_measurement_theta_min 5.656 _cell_measurement_theta_max 94.002 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4304 _exptl_absorpt_coefficient_mu 1.637 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.590120 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source '4.8 kW rotating anode' _diffrn_radiation_monochromator 'Osmic ConFocal MaxFlux mirror optics' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames, each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 5.6 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47835 _diffrn_reflns_av_R_equivalents 0.3191 _diffrn_reflns_av_sigmaI/netI 0.1270 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 50.11 _reflns_number_total 4713 _reflns_number_gt 2815 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4713 _refine_ls_number_parameters 649 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1110 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.0844 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_restrained_S_all 0.963 _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 Cu1 Cu 0.13950(7) 0.10552(4) 0.32460(2) 0.0231(2) Uani 1 1 d . . . Cu2 Cu 0.68881(7) 0.19783(4) 0.44666(2) 0.0250(2) Uani 1 1 d . . . O11 O 0.1119(3) 0.16213(15) 0.28844(11) 0.0223(10) Uani 1 1 d . . . C12 C 0.1081(5) 0.2127(2) 0.29866(19) 0.0244(16) Uani 1 1 d . . . C13 C 0.1008(5) 0.2309(3) 0.34101(18) 0.0232(16) Uani 1 1 d . . . C14 C 0.1015(5) 0.2844(3) 0.3479(2) 0.0309(18) Uani 1 1 d . . . H58 H 0.0964 0.2969 0.3757 0.037 Uiso 1 1 calc R . . C15 C 0.1097(6) 0.3197(2) 0.3143(2) 0.0384(19) Uani 1 1 d . . . H38 H 0.1118 0.3552 0.3198 0.046 Uiso 1 1 calc R . . C16 C 0.1147(5) 0.3016(3) 0.2732(2) 0.0333(17) Uani 1 1 d . . . H29 H 0.1179 0.3249 0.2505 0.040 Uiso 1 1 calc R . . C17 C 0.1149(5) 0.2493(3) 0.26546(19) 0.0269(17) Uani 1 1 d . . . H36 H 0.1198 0.2376 0.2374 0.032 Uiso 1 1 calc R . . N21 N 0.0948(4) 0.1443(2) 0.37662(14) 0.0204(13) Uani 1 1 d . . . C22 C 0.0896(5) 0.1970(3) 0.37827(17) 0.0220(15) Uani 1 1 d . . . C23 C 0.0697(5) 0.2120(3) 0.42062(19) 0.0299(17) Uani 1 1 d . . . H56 H 0.0630 0.2458 0.4308 0.036 Uiso 1 1 calc R . . C24 C 0.0621(5) 0.1673(3) 0.4442(2) 0.0353(18) Uani 1 1 d . . . H53 H 0.0490 0.1653 0.4735 0.042 Uiso 1 1 calc R . . N25 N 0.0769(4) 0.1269(2) 0.41728(15) 0.0273(14) Uani 1 1 d . . . C26 C 0.0819(5) 0.0717(2) 0.43013(19) 0.0282(17) Uani 1 1 d . . . H41A H 0.0684 0.0499 0.4053 0.034 Uiso 1 1 calc R . . H41B H 0.0202 0.0647 0.4507 0.034 Uiso 1 1 calc R . . C31 C 0.1970(5) 0.0580(2) 0.44944(19) 0.0233(15) Uani 1 1 d . . . C32 C 0.2147(5) 0.0606(2) 0.49336(19) 0.0327(18) Uani 1 1 d . . . H28 H 0.1514 0.0662 0.5115 0.039 Uiso 1 1 calc R . . C33 C 0.3254(5) 0.0549(2) 0.51040(19) 0.0335(18) Uani 1 1 d . . . H49 H 0.3362 0.0562 0.5399 0.040 Uiso 1 1 calc R . . C34 C 0.4206(5) 0.0474(2) 0.48340(19) 0.0311(17) Uani 1 1 d . . . H44 H 0.4958 0.0463 0.4947 0.037 Uiso 1 1 calc R . . C35 C 0.4042(5) 0.0414(2) 0.43942(18) 0.0269(17) Uani 1 1 d . . . C36 C 0.2922(5) 0.0468(2) 0.42302(19) 0.0253(16) Uani 1 1 d . . . H39 H 0.2801 0.0429 0.3938 0.030 Uiso 1 1 calc R . . C41 C 0.6990(5) 0.0597(2) 0.38669(18) 0.0266(16) Uani 1 1 d . . . C42 C 0.6869(6) 0.0279(2) 0.35051(19) 0.0323(17) Uani 1 1 d . . . H22 H 0.7469 0.0261 0.3304 0.039 Uiso 1 1 calc R . . C43 C 0.5851(6) -0.0009(3) 0.3447(2) 0.0356(18) Uani 1 1 d . . . H46 H 0.5779 -0.0227 0.3211 0.043 Uiso 1 1 calc R . . C44 C 0.4948(5) 0.0028(2) 0.37389(19) 0.0291(17) Uani 1 1 d . . . H34 H 0.4264 -0.0160 0.3694 0.035 Uiso 1 1 calc R . . C45 C 0.5039(5) 0.0339(2) 0.40963(19) 0.0259(16) Uani 1 1 d . . . C46 C 0.6071(5) 0.0611(2) 0.41660(18) 0.0255(16) Uani 1 1 d . . . H32 H 0.6156 0.0805 0.4415 0.031 Uiso 1 1 calc R . . N51 N 0.7622(4) 0.1876(2) 0.39024(15) 0.0236(13) Uani 1 1 d . . . C52 C 0.7735(5) 0.2258(3) 0.35966(18) 0.0240(16) Uani 1 1 d . . . C53 C 0.8159(5) 0.2034(3) 0.32212(18) 0.0333(17) Uani 1 1 d . . . H19 H 0.8314 0.2204 0.2965 0.040 Uiso 1 1 calc R . . C54 C 0.8304(5) 0.1514(3) 0.33025(19) 0.0353(18) Uani 1 1 d . . . H26 H 0.8570 0.1266 0.3109 0.042 Uiso 1 1 calc R . . N55 N 0.7996(4) 0.1428(2) 0.37082(15) 0.0289(13) Uani 1 1 d . . . C56 C 0.8052(5) 0.0918(2) 0.39244(18) 0.0295(17) Uani 1 1 d . . . H52A H 0.8721 0.0727 0.3815 0.035 Uiso 1 1 calc R . . H52B H 0.8176 0.0974 0.4228 0.035 Uiso 1 1 calc R . . O61 O 0.6529(3) 0.26794(15) 0.43509(11) 0.0247(10) Uani 1 1 d . . . C62 C 0.6911(5) 0.2982(3) 0.40439(18) 0.0241(15) Uani 1 1 d . . . C63 C 0.7512(5) 0.2803(3) 0.36834(18) 0.0260(17) Uani 1 1 d . . . C64 C 0.7927(5) 0.3173(3) 0.33817(19) 0.0343(18) Uani 1 1 d . . . H18 H 0.8308 0.3055 0.3137 0.041 Uiso 1 1 calc R . . C65 C 0.7783(5) 0.3695(3) 0.3440(2) 0.039(2) Uani 1 1 d . . . H57 H 0.8096 0.3929 0.3245 0.047 Uiso 1 1 calc R . . C66 C 0.7165(5) 0.3875(3) 0.3795(2) 0.0334(17) Uani 1 1 d . . . H15 H 0.7049 0.4230 0.3834 0.040 Uiso 1 1 calc R . . C67 C 0.6724(5) 0.3523(2) 0.40882(18) 0.0256(16) Uani 1 1 d . . . H47 H 0.6294 0.3645 0.4320 0.031 Uiso 1 1 calc R . . O71 O 0.0754(3) 0.03957(16) 0.33735(11) 0.0235(10) Uani 1 1 d . . . C72 C 0.0975(5) -0.0053(3) 0.31727(17) 0.0245(16) Uani 1 1 d . . . C73 C 0.1916(5) -0.0150(2) 0.28989(17) 0.0240(16) Uani 1 1 d . . . C74 C 0.2049(6) -0.0640(3) 0.27117(18) 0.0318(17) Uani 1 1 d . . . H45 H 0.2689 -0.0703 0.2535 0.038 Uiso 1 1 calc R . . C75 C 0.1245(6) -0.1034(3) 0.27843(18) 0.0358(17) Uani 1 1 d . . . H54 H 0.1324 -0.1353 0.2647 0.043 Uiso 1 1 calc R . . C76 C 0.0330(5) -0.0949(2) 0.30623(18) 0.0306(17) Uani 1 1 d . . . H55 H -0.0194 -0.1216 0.3123 0.037 Uiso 1 1 calc R . . C77 C 0.0188(5) -0.0464(2) 0.32516(18) 0.0260(16) Uani 1 1 d . . . H10 H -0.0441 -0.0409 0.3435 0.031 Uiso 1 1 calc R . . N81 N 0.2669(4) 0.0753(2) 0.29095(13) 0.0199(13) Uani 1 1 d . . . C82 C 0.2820(5) 0.0248(3) 0.28116(17) 0.0226(16) Uani 1 1 d . . . C83 C 0.3916(5) 0.0181(3) 0.26200(18) 0.0282(17) Uani 1 1 d . . . H25 H 0.4233 -0.0128 0.2518 0.034 Uiso 1 1 calc R . . C84 C 0.4429(5) 0.0661(3) 0.26119(17) 0.0276(17) Uani 1 1 d . . . H50 H 0.5170 0.0738 0.2506 0.033 Uiso 1 1 calc R . . N85 N 0.3677(4) 0.1002(2) 0.27841(14) 0.0234(12) Uani 1 1 d . . . C86 C 0.3833(5) 0.1568(2) 0.28114(17) 0.0272(17) Uani 1 1 d . . . H21A H 0.3171 0.1734 0.2674 0.033 Uiso 1 1 calc R . . H21B H 0.4528 0.1662 0.2651 0.033 Uiso 1 1 calc R . . C91 C 0.3949(5) 0.1783(2) 0.32591(18) 0.0205(15) Uani 1 1 d . . . C92 C 0.4080(5) 0.1471(2) 0.36119(18) 0.0251(16) Uani 1 1 d . . . H1 H 0.4122 0.1112 0.3578 0.030 Uiso 1 1 calc R . . C93 C 0.4149(5) 0.1689(3) 0.40229(18) 0.0275(17) Uani 1 1 d . . . H13 H 0.4220 0.1472 0.4260 0.033 Uiso 1 1 calc R . . C94 C 0.4113(5) 0.2214(2) 0.40801(18) 0.0206(16) Uani 1 1 d . . . C95 C 0.4023(5) 0.2534(2) 0.37208(19) 0.0270(16) Uani 1 1 d . . . H17 H 0.4022 0.2893 0.3755 0.032 Uiso 1 1 calc R . . C96 C 0.3934(5) 0.2323(2) 0.33154(19) 0.0288(17) Uani 1 1 d . . . H42 H 0.3865 0.2541 0.3079 0.035 Uiso 1 1 calc R . . N101 N 0.5613(4) 0.19066(19) 0.48862(13) 0.0201(12) Uani 1 1 d . . . C102 C 0.5637(5) 0.1618(2) 0.52474(18) 0.0221(16) Uani 1 1 d . . . C103 C 0.4542(5) 0.1635(2) 0.54472(18) 0.0240(16) Uani 1 1 d . . . H8 H 0.4327 0.1472 0.5701 0.029 Uiso 1 1 calc R . . C104 C 0.3845(5) 0.1944(2) 0.51896(17) 0.0273(16) Uani 1 1 d . . . H35 H 0.3061 0.2024 0.5237 0.033 Uiso 1 1 calc R . . N105 N 0.4501(4) 0.21100(18) 0.48586(14) 0.0210(13) Uani 1 1 d . . . C106 C 0.4107(5) 0.2456(2) 0.45217(17) 0.0247(16) Uani 1 1 d . . . H14A H 0.4606 0.2761 0.4519 0.030 Uiso 1 1 calc R . . H14B H 0.3319 0.2571 0.4587 0.030 Uiso 1 1 calc R . . O111 O 0.7833(3) 0.15025(16) 0.47650(12) 0.0299(11) Uani 1 1 d . . . C112 C 0.7702(5) 0.1307(2) 0.51495(18) 0.0217(16) Uani 1 1 d . . . C113 C 0.6677(5) 0.1348(2) 0.54022(16) 0.0179(15) Uani 1 1 d . . . C114 C 0.6669(5) 0.1121(2) 0.58092(17) 0.0258(16) Uani 1 1 d . . . H11 H 0.5985 0.1139 0.5970 0.031 Uiso 1 1 calc R . . C115 C 0.7614(5) 0.0875(2) 0.59815(18) 0.0267(17) Uani 1 1 d . . . H40 H 0.7583 0.0738 0.6257 0.032 Uiso 1 1 calc R . . C116 C 0.8629(5) 0.0833(2) 0.5737(2) 0.0305(17) Uani 1 1 d . . . H37 H 0.9282 0.0663 0.5846 0.037 Uiso 1 1 calc R . . C117 C 0.8659(5) 0.1043(2) 0.53354(18) 0.0280(15) Uani 1 1 d . . . H30 H 0.9344 0.1011 0.5177 0.034 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 Cu1 0.0232(5) 0.0248(5) 0.0214(4) -0.0020(5) 0.0022(4) -0.0003(5) Cu2 0.0200(5) 0.0364(6) 0.0187(5) 0.0017(5) 0.0024(4) -0.0002(5) O11 0.031(3) 0.017(3) 0.019(2) 0.0043(19) -0.0006(18) 0.000(2) C12 0.012(4) 0.033(5) 0.028(4) 0.016(4) -0.003(3) 0.001(3) C13 0.014(4) 0.031(5) 0.024(4) 0.000(3) 0.001(3) -0.005(3) C14 0.042(5) 0.024(5) 0.027(4) -0.003(3) 0.006(3) -0.010(4) C15 0.046(5) 0.021(4) 0.048(5) -0.002(4) 0.010(3) 0.001(4) C16 0.027(4) 0.040(5) 0.033(4) 0.011(4) -0.001(3) 0.002(4) C17 0.022(4) 0.033(5) 0.026(4) -0.005(4) 0.001(3) -0.003(4) N21 0.019(3) 0.024(4) 0.019(3) -0.003(3) 0.006(2) 0.004(3) C22 0.011(4) 0.026(5) 0.030(4) -0.010(4) 0.004(3) 0.007(3) C23 0.032(4) 0.026(5) 0.031(4) -0.007(4) 0.011(3) 0.001(3) C24 0.046(5) 0.029(4) 0.031(4) 0.006(4) 0.007(3) 0.005(4) N25 0.034(4) 0.024(4) 0.025(3) -0.003(3) 0.002(2) 0.001(3) C26 0.025(4) 0.026(5) 0.033(4) 0.004(3) 0.007(3) -0.002(3) C31 0.017(4) 0.020(4) 0.032(4) -0.002(3) 0.000(3) 0.001(3) C32 0.029(4) 0.039(5) 0.030(4) -0.003(3) 0.007(3) 0.004(4) C33 0.040(5) 0.032(5) 0.028(4) 0.000(3) -0.005(4) 0.010(4) C34 0.027(4) 0.033(5) 0.034(4) 0.001(3) -0.007(3) 0.001(3) C35 0.021(4) 0.029(5) 0.031(4) 0.006(3) -0.001(3) 0.003(3) C36 0.033(4) 0.014(4) 0.029(4) -0.003(3) 0.002(3) 0.003(3) C41 0.016(4) 0.033(5) 0.031(4) 0.007(3) -0.002(3) 0.009(3) C42 0.029(4) 0.030(5) 0.038(4) 0.004(3) 0.002(3) 0.007(4) C43 0.035(5) 0.033(5) 0.038(4) -0.003(4) -0.004(3) 0.007(4) C44 0.024(4) 0.023(4) 0.040(4) 0.005(4) 0.001(3) 0.001(3) C45 0.024(4) 0.019(4) 0.034(4) 0.011(3) -0.002(3) 0.002(3) C46 0.026(4) 0.030(4) 0.020(3) 0.006(3) -0.002(3) 0.003(4) N51 0.016(3) 0.031(4) 0.024(3) -0.006(3) 0.003(2) 0.003(3) C52 0.022(4) 0.035(5) 0.015(4) 0.004(3) 0.001(3) 0.000(3) C53 0.026(4) 0.054(5) 0.020(4) -0.001(4) 0.003(3) -0.002(4) C54 0.035(4) 0.045(5) 0.026(4) 0.001(4) 0.001(3) 0.005(4) N55 0.029(3) 0.039(4) 0.019(3) -0.002(3) 0.004(2) -0.006(3) C56 0.022(4) 0.038(5) 0.028(4) 0.002(3) 0.003(3) 0.009(4) O61 0.029(3) 0.023(3) 0.021(2) 0.008(2) 0.0002(19) 0.000(2) C62 0.015(3) 0.035(5) 0.022(4) 0.005(4) -0.009(3) -0.001(4) C63 0.018(4) 0.044(5) 0.016(4) -0.001(4) -0.008(3) -0.006(3) C64 0.037(4) 0.043(5) 0.023(4) 0.004(3) 0.000(3) -0.002(4) C65 0.034(5) 0.049(6) 0.034(4) 0.013(4) -0.002(3) -0.007(4) C66 0.029(4) 0.029(5) 0.042(4) 0.008(4) -0.011(3) 0.003(4) C67 0.018(4) 0.030(5) 0.029(4) 0.000(3) -0.001(3) 0.000(3) O71 0.021(2) 0.023(3) 0.026(2) -0.001(2) 0.0110(18) -0.007(2) C72 0.028(4) 0.032(5) 0.013(3) 0.005(3) -0.010(3) 0.002(4) C73 0.019(4) 0.036(5) 0.016(3) 0.004(3) -0.001(3) 0.003(4) C74 0.035(4) 0.035(5) 0.025(4) -0.003(4) 0.007(3) 0.007(4) C75 0.046(5) 0.027(4) 0.034(4) -0.005(4) 0.003(4) -0.002(4) C76 0.028(4) 0.029(5) 0.035(4) -0.003(4) -0.006(3) -0.005(3) C77 0.035(4) 0.029(4) 0.014(3) 0.000(3) -0.005(3) -0.002(4) N81 0.017(3) 0.030(4) 0.012(3) 0.001(2) 0.001(2) -0.005(3) C82 0.015(4) 0.031(5) 0.022(4) -0.004(3) 0.003(3) 0.006(3) C83 0.029(4) 0.023(5) 0.032(4) 0.000(3) -0.001(3) 0.006(4) C84 0.018(4) 0.039(5) 0.025(4) 0.000(3) 0.003(3) 0.005(4) N85 0.017(3) 0.029(4) 0.024(3) -0.002(3) 0.000(2) 0.003(3) C86 0.026(4) 0.030(5) 0.025(4) 0.008(3) 0.003(3) -0.005(3) C91 0.014(3) 0.028(4) 0.019(4) 0.002(3) 0.003(3) -0.004(3) C92 0.022(4) 0.021(4) 0.032(4) -0.003(4) -0.003(3) -0.002(3) C93 0.034(4) 0.033(5) 0.015(4) 0.004(3) -0.001(3) 0.001(4) C94 0.009(4) 0.023(5) 0.030(4) -0.003(4) 0.000(3) -0.001(3) C95 0.036(4) 0.012(4) 0.033(4) 0.002(3) -0.001(3) -0.005(3) C96 0.023(4) 0.032(5) 0.031(4) 0.004(4) -0.006(3) -0.004(3) N101 0.016(3) 0.030(3) 0.015(3) -0.001(3) 0.000(2) -0.001(3) C102 0.023(4) 0.027(4) 0.016(4) -0.007(3) 0.008(3) -0.003(3) C103 0.023(4) 0.028(4) 0.020(4) -0.003(3) -0.001(3) -0.004(3) C104 0.025(4) 0.034(4) 0.023(4) -0.005(3) 0.007(3) -0.007(4) N105 0.018(3) 0.028(4) 0.016(3) 0.000(3) 0.003(2) 0.000(3) C106 0.022(4) 0.022(4) 0.030(4) 0.000(3) 0.003(3) 0.006(3) O111 0.025(3) 0.046(3) 0.019(2) 0.013(2) 0.0028(17) 0.008(2) C112 0.021(4) 0.023(4) 0.021(4) 0.003(3) -0.006(3) 0.003(3) C113 0.016(4) 0.017(4) 0.021(4) -0.006(3) -0.002(3) -0.003(3) C114 0.024(4) 0.026(4) 0.027(4) 0.004(3) 0.004(3) -0.003(4) C115 0.031(4) 0.030(5) 0.019(4) 0.007(3) -0.005(3) 0.000(3) C116 0.021(4) 0.029(4) 0.042(4) 0.002(3) -0.009(3) -0.002(3) C117 0.024(4) 0.032(4) 0.028(4) -0.005(4) 0.008(3) 0.001(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 Cu1 O11 1.870(4) . ? Cu1 O71 1.890(4) . ? Cu1 N81 1.956(5) . ? Cu1 N21 1.974(4) . ? Cu2 O111 1.879(4) . ? Cu2 O61 1.884(4) . ? Cu2 N101 1.968(4) . ? Cu2 N51 1.970(5) . ? O11 C12 1.338(7) . ? C12 C17 1.404(8) . ? C12 C13 1.407(8) . ? C13 C14 1.393(8) . ? C13 C22 1.460(8) . ? C14 C15 1.388(8) . ? C15 C16 1.368(8) . ? C16 C17 1.367(8) . ? N21 C22 1.358(7) . ? N21 N25 1.363(6) . ? C22 C23 1.397(7) . ? C23 C24 1.366(8) . ? C24 N25 1.349(7) . ? N25 C26 1.476(7) . ? C26 C31 1.489(7) . ? C31 C32 1.389(8) . ? C31 C36 1.395(8) . ? C32 C33 1.379(8) . ? C33 C34 1.391(8) . ? C34 C35 1.395(8) . ? C35 C36 1.386(7) . ? C35 C45 1.484(8) . ? C41 C42 1.402(8) . ? C41 C46 1.406(8) . ? C41 C56 1.477(8) . ? C42 C43 1.391(8) . ? C43 C44 1.382(8) . ? C44 C45 1.378(8) . ? C45 C46 1.387(8) . ? N51 N55 1.371(6) . ? N51 C52 1.376(7) . ? C52 C53 1.395(8) . ? C52 C63 1.449(8) . ? C53 C54 1.370(8) . ? C54 N55 1.334(7) . ? N55 C56 1.477(7) . ? O61 C62 1.310(6) . ? C62 C63 1.397(8) . ? C62 C67 1.414(8) . ? C63 C64 1.420(8) . ? C64 C65 1.364(8) . ? C65 C66 1.393(8) . ? C66 C67 1.384(8) . ? O71 C72 1.337(7) . ? C72 C73 1.396(8) . ? C72 C77 1.409(8) . ? C73 C74 1.398(8) . ? C73 C82 1.479(8) . ? C74 C75 1.385(8) . ? C75 C76 1.378(8) . ? C76 C77 1.389(8) . ? N81 C82 1.346(7) . ? N81 N85 1.373(6) . ? C82 C83 1.399(7) . ? C83 C84 1.366(8) . ? C84 N85 1.340(7) . ? N85 C86 1.470(7) . ? C86 C91 1.511(8) . ? C91 C92 1.373(8) . ? C91 C96 1.398(8) . ? C92 C93 1.404(8) . ? C93 C94 1.363(8) . ? C94 C95 1.395(8) . ? C94 C106 1.514(7) . ? C95 C96 1.382(8) . ? N101 C102 1.352(7) . ? N101 N105 1.377(6) . ? C102 C103 1.398(7) . ? C102 C113 1.459(8) . ? C103 C104 1.384(7) . ? C104 N105 1.347(7) . ? N105 C106 1.450(7) . ? O111 C112 1.312(6) . ? C112 C117 1.411(7) . ? C112 C113 1.416(7) . ? C113 C114 1.399(7) . ? C114 C115 1.363(7) . ? C115 C116 1.393(8) . ? C116 C117 1.366(7) . ? 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 O11 Cu1 O71 139.51(17) . . ? O11 Cu1 N81 96.28(18) . . ? O71 Cu1 N81 92.63(18) . . ? O11 Cu1 N21 93.52(19) . . ? O71 Cu1 N21 100.32(18) . . ? N81 Cu1 N21 146.65(19) . . ? O111 Cu2 O61 147.50(17) . . ? O111 Cu2 N101 91.91(18) . . ? O61 Cu2 N101 93.22(18) . . ? O111 Cu2 N51 96.50(18) . . ? O61 Cu2 N51 92.76(18) . . ? N101 Cu2 N51 154.00(19) . . ? C12 O11 Cu1 128.1(3) . . ? O11 C12 C17 118.2(6) . . ? O11 C12 C13 123.4(5) . . ? C17 C12 C13 118.4(6) . . ? C14 C13 C12 118.3(6) . . ? C14 C13 C22 117.9(5) . . ? C12 C13 C22 123.8(6) . . ? C15 C14 C13 122.0(6) . . ? C16 C15 C14 119.3(6) . . ? C17 C16 C15 120.1(6) . . ? C16 C17 C12 122.0(6) . . ? C22 N21 N25 106.6(4) . . ? C22 N21 Cu1 123.1(4) . . ? N25 N21 Cu1 129.9(4) . . ? N21 C22 C23 108.5(5) . . ? N21 C22 C13 124.2(5) . . ? C23 C22 C13 127.3(6) . . ? C24 C23 C22 106.9(6) . . ? N25 C24 C23 107.6(6) . . ? C24 N25 N21 110.4(5) . . ? C24 N25 C26 125.2(5) . . ? N21 N25 C26 124.3(5) . . ? N25 C26 C31 111.8(5) . . ? C32 C31 C36 118.7(6) . . ? C32 C31 C26 121.2(5) . . ? C36 C31 C26 119.8(5) . . ? C33 C32 C31 120.7(6) . . ? C32 C33 C34 119.8(6) . . ? C33 C34 C35 120.5(6) . . ? C36 C35 C34 118.5(5) . . ? C36 C35 C45 119.4(5) . . ? C34 C35 C45 122.0(6) . . ? C35 C36 C31 121.5(5) . . ? C42 C41 C46 118.5(6) . . ? C42 C41 C56 120.3(6) . . ? C46 C41 C56 121.2(6) . . ? C43 C42 C41 120.0(6) . . ? C44 C43 C42 120.0(6) . . ? C45 C44 C43 121.3(6) . . ? C44 C45 C46 118.9(6) . . ? C44 C45 C35 121.7(6) . . ? C46 C45 C35 119.2(6) . . ? C45 C46 C41 121.2(6) . . ? N55 N51 C52 105.3(5) . . ? N55 N51 Cu2 129.8(4) . . ? C52 N51 Cu2 124.5(4) . . ? N51 C52 C53 108.7(6) . . ? N51 C52 C63 122.9(5) . . ? C53 C52 C63 128.2(6) . . ? C54 C53 C52 106.8(6) . . ? N55 C54 C53 107.9(6) . . ? C54 N55 N51 111.3(5) . . ? C54 N55 C56 124.8(6) . . ? N51 N55 C56 123.9(4) . . ? C41 C56 N55 113.9(5) . . ? C62 O61 Cu2 129.5(4) . . ? O61 C62 C63 124.0(6) . . ? O61 C62 C67 117.5(5) . . ? C63 C62 C67 118.5(6) . . ? C62 C63 C64 118.7(6) . . ? C62 C63 C52 123.7(6) . . ? C64 C63 C52 117.6(6) . . ? C65 C64 C63 121.9(6) . . ? C64 C65 C66 119.7(6) . . ? C67 C66 C65 119.6(6) . . ? C66 C67 C62 121.6(6) . . ? C72 O71 Cu1 127.0(4) . . ? O71 C72 C73 126.0(6) . . ? O71 C72 C77 116.4(5) . . ? C73 C72 C77 117.7(6) . . ? C72 C73 C74 120.1(6) . . ? C72 C73 C82 121.8(6) . . ? C74 C73 C82 118.1(6) . . ? C75 C74 C73 121.2(6) . . ? C76 C75 C74 119.4(6) . . ? C75 C76 C77 120.0(6) . . ? C76 C77 C72 121.6(6) . . ? C82 N81 N85 106.1(5) . . ? C82 N81 Cu1 126.9(4) . . ? N85 N81 Cu1 126.4(4) . . ? N81 C82 C83 109.3(5) . . ? N81 C82 C73 122.5(5) . . ? C83 C82 C73 128.3(6) . . ? C84 C83 C82 106.3(6) . . ? N85 C84 C83 107.9(5) . . ? C84 N85 N81 110.4(5) . . ? C84 N85 C86 126.3(5) . . ? N81 N85 C86 123.1(5) . . ? N85 C86 C91 115.3(5) . . ? C92 C91 C96 118.8(6) . . ? C92 C91 C86 122.6(6) . . ? C96 C91 C86 118.6(5) . . ? C91 C92 C93 120.4(6) . . ? C94 C93 C92 121.0(6) . . ? C93 C94 C95 118.7(6) . . ? C93 C94 C106 121.8(6) . . ? C95 C94 C106 119.5(6) . . ? C96 C95 C94 120.8(6) . . ? C95 C96 C91 120.2(6) . . ? C102 N101 N105 106.2(4) . . ? C102 N101 Cu2 126.4(4) . . ? N105 N101 Cu2 127.3(3) . . ? N101 C102 C103 109.8(5) . . ? N101 C102 C113 123.7(5) . . ? C103 C102 C113 126.5(6) . . ? C104 C103 C102 105.8(5) . . ? N105 C104 C103 107.9(5) . . ? C104 N105 N101 110.2(5) . . ? C104 N105 C106 125.4(5) . . ? N101 N105 C106 124.4(4) . . ? N105 C106 C94 114.1(5) . . ? C112 O111 Cu2 129.7(4) . . ? O111 C112 C117 118.3(5) . . ? O111 C112 C113 125.2(5) . . ? C117 C112 C113 116.5(5) . . ? C114 C113 C112 118.8(5) . . ? C114 C113 C102 119.6(5) . . ? C112 C113 C102 121.6(5) . . ? C115 C114 C113 123.2(6) . . ? C114 C115 C116 118.6(6) . . ? C117 C116 C115 119.7(6) . . ? C116 C117 C112 123.3(6) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 50.11 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.276 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.063 #===END data_imw192 _database_code_depnum_ccdc_archive 'CCDC 289195' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H60 N8 O8 Zn2' _chemical_formula_weight 1175.92 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.0294(14) _cell_length_b 28.052(3) _cell_length_c 28.125(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11068.8(19) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5575 _cell_measurement_theta_min 4.351 _cell_measurement_theta_max 50.591 _exptl_crystal_description BLOCK _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4896 _exptl_absorpt_coefficient_mu 0.931 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8005 _exptl_absorpt_correction_T_max 0.9045 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'BRUKER SMART 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 70930 _diffrn_reflns_av_R_equivalents 0.1822 _diffrn_reflns_av_sigmaI/netI 0.1119 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 24.00 _reflns_number_total 8680 _reflns_number_gt 4688 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1183P)^2^+6.3882P] 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 8680 _refine_ls_number_parameters 723 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.1518 _refine_ls_R_factor_gt 0.0721 _refine_ls_wR_factor_ref 0.2334 _refine_ls_wR_factor_gt 0.1639 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 1.01849(6) 0.04994(3) 0.23767(3) 0.0366(3) Uani 1 1 d . . . Zn2 Zn 0.89174(6) 0.24545(3) -0.01023(3) 0.0326(3) Uani 1 1 d . . . O11 O 0.9490(3) 0.24773(18) -0.07132(18) 0.0408(13) Uani 1 1 d . . . O12 O 1.0096(4) -0.00424(19) 0.2776(2) 0.0494(15) Uani 1 1 d . . . O111 O 0.8803(4) 0.30281(17) 0.02536(18) 0.0411(13) Uani 1 1 d . . . O112 O 1.0442(3) 0.11292(17) 0.26056(18) 0.0398(13) Uani 1 1 d . . . N11 N 0.7704(4) 0.2187(2) -0.0347(2) 0.0311(14) Uani 1 1 d . . . N12 N 0.6852(4) 0.2129(2) -0.0114(2) 0.0340(15) Uani 1 1 d . . . N13 N 0.8311(4) 0.0775(2) 0.1925(2) 0.0363(15) Uani 1 1 d . . . N14 N 0.8854(4) 0.0443(2) 0.2148(2) 0.0334(14) Uani 1 1 d . . . N111 N 0.9781(4) 0.2142(2) 0.0373(2) 0.0328(14) Uani 1 1 d . . . N112 N 1.0470(4) 0.1802(2) 0.0310(2) 0.0366(15) Uani 1 1 d . . . N113 N 1.1713(4) 0.0104(2) 0.1733(2) 0.0389(16) Uani 1 1 d . . . N114 N 1.1317(4) 0.0490(2) 0.1946(2) 0.0373(15) Uani 1 1 d . . . C11 C 0.7227(5) 0.2019(3) 0.0740(2) 0.0320(17) Uani 1 1 d . . . C12 C 0.7324(5) 0.2201(3) 0.1191(3) 0.0392(19) Uani 1 1 d . . . H12 H 0.7084 0.2511 0.1259 0.047 Uiso 1 1 calc R . . C13 C 0.7761(5) 0.1944(3) 0.1545(3) 0.0359(18) Uani 1 1 d . . . H13 H 0.7791 0.2071 0.1858 0.043 Uiso 1 1 calc R . . C14 C 0.8156(5) 0.1505(3) 0.1452(3) 0.0335(18) Uani 1 1 d . . . C15 C 0.8070(5) 0.1316(3) 0.0990(3) 0.0383(19) Uani 1 1 d . . . H15 H 0.8335 0.1013 0.0917 0.046 Uiso 1 1 calc R . . C16 C 0.7599(5) 0.1574(3) 0.0644(3) 0.0370(18) Uani 1 1 d . . . H16 H 0.7531 0.1443 0.0334 0.044 Uiso 1 1 calc R . . C17 C 0.6728(5) 0.2310(3) 0.0363(2) 0.0384(19) Uani 1 1 d . . . H17A H 0.6039 0.2320 0.0436 0.046 Uiso 1 1 calc R . . H17B H 0.6972 0.2641 0.0376 0.046 Uiso 1 1 calc R . . C18 C 0.6261(5) 0.1867(3) -0.0382(3) 0.0390(19) Uani 1 1 d . . . H18 H 0.5635 0.1772 -0.0295 0.047 Uiso 1 1 calc R . . C19 C 0.6703(5) 0.1761(3) -0.0797(3) 0.0377(19) Uani 1 1 d . . . H19 H 0.6452 0.1580 -0.1053 0.045 Uiso 1 1 calc R . . C20 C 0.7600(5) 0.1973(2) -0.0773(3) 0.0309(17) Uani 1 1 d . . . C21 C 0.8362(5) 0.1965(2) -0.1133(2) 0.0289(16) Uani 1 1 d . . . C22 C 0.8209(5) 0.1689(2) -0.1540(3) 0.0375(19) Uani 1 1 d . . . H22 H 0.7634 0.1512 -0.1567 0.045 Uiso 1 1 calc R . . C23 C 0.8868(6) 0.1665(3) -0.1903(3) 0.0390(19) Uani 1 1 d . . . H23 H 0.8758 0.1468 -0.2171 0.047 Uiso 1 1 calc R . . C24 C 0.9690(6) 0.1934(3) -0.1869(3) 0.048(2) Uani 1 1 d . . . H24 H 1.0139 0.1928 -0.2122 0.057 Uiso 1 1 calc R . . C25 C 0.9870(5) 0.2210(3) -0.1479(3) 0.043(2) Uani 1 1 d . . . H25 H 1.0435 0.2396 -0.1468 0.051 Uiso 1 1 calc R . . C26 C 0.9231(5) 0.2223(3) -0.1091(3) 0.0340(18) Uani 1 1 d . . . C27 C 0.8718(5) 0.1246(3) 0.1825(3) 0.041(2) Uani 1 1 d . . . H27A H 0.9385 0.1209 0.1716 0.050 Uiso 1 1 calc R . . H27B H 0.8725 0.1437 0.2121 0.050 Uiso 1 1 calc R . . C28 C 0.7411(5) 0.0616(3) 0.1876(3) 0.0372(19) Uani 1 1 d . . . H28 H 0.6896 0.0785 0.1735 0.045 Uiso 1 1 calc R . . C29 C 0.7370(5) 0.0173(3) 0.2061(3) 0.0363(18) Uani 1 1 d . . . H29 H 0.6825 -0.0027 0.2074 0.044 Uiso 1 1 calc R . . C30 C 0.8278(5) 0.0065(3) 0.2231(2) 0.0319(17) Uani 1 1 d . . . C31 C 0.8617(5) -0.0375(2) 0.2462(2) 0.0316(17) Uani 1 1 d . . . C32 C 0.8060(5) -0.0783(3) 0.2416(3) 0.0361(18) Uani 1 1 d . . . H32 H 0.7482 -0.0763 0.2241 0.043 Uiso 1 1 calc R . . C33 C 0.8311(6) -0.1211(3) 0.2613(3) 0.043(2) Uani 1 1 d . . . H33 H 0.7919 -0.1483 0.2571 0.052 Uiso 1 1 calc R . . C34 C 0.9143(6) -0.1241(3) 0.2874(3) 0.042(2) Uani 1 1 d . . . H34 H 0.9322 -0.1534 0.3018 0.051 Uiso 1 1 calc R . . C35 C 0.9709(5) -0.0846(3) 0.2924(3) 0.042(2) Uani 1 1 d . . . H35 H 1.0279 -0.0874 0.3104 0.050 Uiso 1 1 calc R . . C36 C 0.9488(5) -0.0401(3) 0.2721(3) 0.0372(19) Uani 1 1 d . . . C111 C 0.9781(5) 0.1079(2) -0.0054(3) 0.0341(18) Uani 1 1 d . . . C112 C 0.9894(5) 0.0739(3) 0.0304(2) 0.0328(17) Uani 1 1 d . . . H112 H 1.0415 0.0772 0.0517 0.039 Uiso 1 1 calc R . . C113 C 0.9277(5) 0.0350(2) 0.0364(2) 0.0316(17) Uani 1 1 d . . . C114 C 0.8518(6) 0.0323(3) 0.0034(3) 0.044(2) Uani 1 1 d . . . H114 H 0.8074 0.0069 0.0061 0.053 Uiso 1 1 calc R . . C115 C 0.8402(6) 0.0648(3) -0.0321(3) 0.048(2) Uani 1 1 d . . . H115 H 0.7887 0.0615 -0.0538 0.057 Uiso 1 1 calc R . . C116 C 0.9031(5) 0.1030(3) -0.0370(3) 0.0396(19) Uani 1 1 d . . . H116 H 0.8946 0.1255 -0.0619 0.048 Uiso 1 1 calc R . . C117 C 1.0467(6) 0.1484(3) -0.0101(3) 0.0393(19) Uani 1 1 d . . . H11A H 1.1117 0.1354 -0.0146 0.047 Uiso 1 1 calc R . . H11B H 1.0303 0.1670 -0.0389 0.047 Uiso 1 1 calc R . . C118 C 1.1010(5) 0.1764(3) 0.0710(3) 0.041(2) Uani 1 1 d . . . H118 H 1.1520 0.1547 0.0757 0.050 Uiso 1 1 calc R . . C119 C 1.0699(5) 0.2088(3) 0.1029(3) 0.0401(19) Uani 1 1 d . . . H119 H 1.0950 0.2144 0.1337 0.048 Uiso 1 1 calc R . . C120 C 0.9933(5) 0.2325(3) 0.0814(3) 0.0331(17) Uani 1 1 d . . . C121 C 0.9357(5) 0.2724(3) 0.1010(3) 0.0375(18) Uani 1 1 d . . . C122 C 0.9342(6) 0.2770(3) 0.1503(3) 0.047(2) Uani 1 1 d . . . H122 H 0.9701 0.2552 0.1689 0.056 Uiso 1 1 calc R . . C123 C 0.8827(6) 0.3119(4) 0.1729(3) 0.062(3) Uani 1 1 d . . . H123 H 0.8824 0.3141 0.2066 0.074 Uiso 1 1 calc R . . C124 C 0.8314(7) 0.3436(4) 0.1456(3) 0.063(3) Uani 1 1 d . . . H124 H 0.7952 0.3680 0.1605 0.076 Uiso 1 1 calc R . . C125 C 0.8324(6) 0.3400(3) 0.0969(3) 0.056(2) Uani 1 1 d . . . H125 H 0.7973 0.3625 0.0787 0.067 Uiso 1 1 calc R . . C126 C 0.8836(5) 0.3043(3) 0.0731(3) 0.0396(19) Uani 1 1 d . . . C127 C 0.9404(5) -0.0010(3) 0.0740(2) 0.0326(17) Uani 1 1 d . . . C128 C 1.0185(5) -0.0002(3) 0.1047(3) 0.0353(18) Uani 1 1 d . . . H128 H 1.0643 0.0244 0.1010 0.042 Uiso 1 1 calc R . . C129 C 1.0326(5) -0.0335(3) 0.1400(3) 0.0372(18) Uani 1 1 d . . . C130 C 0.9662(5) -0.0697(3) 0.1454(3) 0.042(2) Uani 1 1 d . . . H130 H 0.9754 -0.0936 0.1689 0.050 Uiso 1 1 calc R . . C131 C 0.8867(6) -0.0708(3) 0.1167(3) 0.052(2) Uani 1 1 d . . . H131 H 0.8402 -0.0950 0.1209 0.062 Uiso 1 1 calc R . . C132 C 0.8741(6) -0.0369(3) 0.0819(3) 0.046(2) Uani 1 1 d . . . H132 H 0.8185 -0.0382 0.0627 0.056 Uiso 1 1 calc R . . C133 C 1.1206(6) -0.0348(3) 0.1707(3) 0.045(2) Uani 1 1 d . . . H13A H 1.1021 -0.0445 0.2032 0.053 Uiso 1 1 calc R . . H13B H 1.1645 -0.0593 0.1581 0.053 Uiso 1 1 calc R . . C134 C 1.2583(6) 0.0217(3) 0.1561(3) 0.046(2) Uani 1 1 d . . . H134 H 1.3000 0.0008 0.1396 0.056 Uiso 1 1 calc R . . C135 C 1.2754(6) 0.0673(3) 0.1665(3) 0.049(2) Uani 1 1 d . . . H135 H 1.3311 0.0848 0.1585 0.058 Uiso 1 1 calc R . . C136 C 1.1967(5) 0.0844(3) 0.1911(3) 0.0372(19) Uani 1 1 d . . . C137 C 1.1790(5) 0.1333(3) 0.2095(3) 0.0344(18) Uani 1 1 d . . . C138 C 1.2397(6) 0.1696(3) 0.1945(3) 0.044(2) Uani 1 1 d . . . H138 H 1.2906 0.1619 0.1735 0.053 Uiso 1 1 calc R . . C139 C 1.2288(7) 0.2157(3) 0.2087(3) 0.053(2) Uani 1 1 d . . . H139 H 1.2723 0.2394 0.1982 0.064 Uiso 1 1 calc R . . C140 C 1.1544(7) 0.2278(3) 0.2385(3) 0.051(2) Uani 1 1 d . . . H140 H 1.1453 0.2601 0.2477 0.061 Uiso 1 1 calc R . . C141 C 1.0931(6) 0.1930(3) 0.2550(3) 0.043(2) Uani 1 1 d . . . H141 H 1.0423 0.2017 0.2755 0.052 Uiso 1 1 calc R . . C142 C 1.1042(5) 0.1447(3) 0.2420(3) 0.0345(18) Uani 1 1 d . . . O1S O 1.0222(12) 0.0064(8) 0.3856(8) 0.108(5) Uiso 0.466(15) 1 d PDU A 1 H1S H 1.0190 0.0027 0.3556 0.162 Uiso 0.466(15) 1 d PR A 1 C1S C 1.1107(14) -0.0091(10) 0.3996(9) 0.083(6) Uiso 0.466(15) 1 d PDU A 1 H1S1 H 1.1514 0.0185 0.4063 0.124 Uiso 0.466(15) 1 calc PR A 1 H1S2 H 1.1393 -0.0282 0.3741 0.124 Uiso 0.466(15) 1 calc PR A 1 H1S3 H 1.1045 -0.0286 0.4283 0.124 Uiso 0.466(15) 1 calc PR A 1 O1S' O 1.0189(10) 0.0301(6) 0.4114(6) 0.086(4) Uiso 0.534(15) 1 d PDU A 2 H1S' H 1.0152 0.0464 0.3860 0.129 Uiso 0.534(15) 1 d PR A 2 C1S' C 1.1115(12) 0.0156(9) 0.4183(9) 0.095(6) Uiso 0.534(15) 1 d PDU A 2 H1S4 H 1.1421 0.0365 0.4418 0.143 Uiso 0.534(15) 1 calc PR A 2 H1S5 H 1.1463 0.0174 0.3882 0.143 Uiso 0.534(15) 1 calc PR A 2 H1S6 H 1.1121 -0.0173 0.4300 0.143 Uiso 0.534(15) 1 calc PR A 2 O2S O 0.8851(7) -0.0356(4) 0.4285(4) 0.152(5) Uani 1 1 d D . . H2S H 0.9270 -0.0175 0.4162 0.228 Uiso 1 1 d R . . C2S C 0.9207(11) -0.0591(5) 0.4674(6) 0.155(7) Uani 1 1 d D . . H2S1 H 0.9336 -0.0362 0.4929 0.232 Uiso 1 1 calc R . . H2S2 H 0.9800 -0.0754 0.4587 0.232 Uiso 1 1 calc R . . H2S3 H 0.8740 -0.0826 0.4785 0.232 Uiso 1 1 calc R . . O3S O 1.0023(6) 0.1080(3) 0.3541(3) 0.108(3) Uani 1 1 d . . . H3S H 0.9929 0.1152 0.3251 0.162 Uiso 1 1 d R . . C3S C 1.0052(8) 0.1483(4) 0.3802(4) 0.094(4) Uani 1 1 d . . . H3S1 H 1.0030 0.1401 0.4140 0.141 Uiso 1 1 calc R . . H3S2 H 0.9504 0.1684 0.3721 0.141 Uiso 1 1 calc R . . H3S3 H 1.0643 0.1655 0.3733 0.141 Uiso 1 1 calc R . . O4S O 0.7763(4) 0.3743(2) 0.9821(3) 0.076(2) Uani 1 1 d . . . H4S H 0.8147 0.3528 0.9914 0.114 Uiso 1 1 d R . . C4S C 0.8260(8) 0.4141(4) 0.9708(4) 0.090(4) Uani 1 1 d . . . H4S1 H 0.7838 0.4369 0.9550 0.135 Uiso 1 1 calc R . . H4S2 H 0.8787 0.4057 0.9495 0.135 Uiso 1 1 calc R . . H4S3 H 0.8517 0.4285 0.9999 0.135 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 0.0293(5) 0.0384(5) 0.0422(6) 0.0095(4) -0.0039(4) -0.0063(4) Zn2 0.0304(5) 0.0387(5) 0.0288(5) -0.0019(4) -0.0028(4) 0.0007(4) O11 0.033(3) 0.057(3) 0.032(3) 0.000(3) 0.003(2) -0.014(3) O12 0.040(3) 0.053(3) 0.055(4) 0.022(3) -0.011(3) -0.016(3) O111 0.049(3) 0.037(3) 0.038(3) -0.006(2) -0.001(3) 0.007(2) O112 0.033(3) 0.038(3) 0.048(3) 0.006(3) 0.001(3) -0.009(2) N11 0.029(3) 0.036(4) 0.028(3) 0.007(3) 0.000(3) 0.000(3) N12 0.026(3) 0.046(4) 0.029(3) 0.003(3) 0.001(3) 0.001(3) N13 0.031(4) 0.039(4) 0.039(4) 0.006(3) -0.001(3) 0.000(3) N14 0.033(3) 0.036(3) 0.031(3) 0.007(3) -0.003(3) -0.004(3) N111 0.032(3) 0.035(4) 0.032(4) 0.002(3) 0.003(3) -0.003(3) N112 0.036(4) 0.037(4) 0.038(4) 0.003(3) 0.000(3) 0.004(3) N113 0.039(4) 0.036(4) 0.042(4) 0.004(3) -0.007(3) 0.005(3) N114 0.037(4) 0.037(4) 0.038(4) 0.007(3) -0.003(3) -0.002(3) C11 0.029(4) 0.039(4) 0.028(4) 0.005(3) 0.001(3) 0.003(3) C12 0.036(4) 0.043(5) 0.039(5) 0.001(4) 0.002(4) 0.005(4) C13 0.036(4) 0.042(5) 0.030(4) 0.002(4) 0.004(3) -0.003(4) C14 0.028(4) 0.034(4) 0.039(5) 0.007(4) -0.002(3) -0.004(3) C15 0.040(5) 0.030(4) 0.045(5) 0.001(4) 0.010(4) 0.008(3) C16 0.037(4) 0.045(5) 0.029(4) 0.003(4) 0.001(3) 0.007(4) C17 0.033(4) 0.054(5) 0.029(4) 0.004(4) 0.007(3) 0.009(4) C18 0.029(4) 0.043(5) 0.045(5) 0.007(4) -0.006(4) -0.004(4) C19 0.037(5) 0.049(5) 0.028(4) 0.000(4) -0.003(4) -0.001(4) C20 0.027(4) 0.030(4) 0.036(4) 0.011(3) -0.005(3) 0.004(3) C21 0.030(4) 0.033(4) 0.023(4) 0.001(3) -0.003(3) 0.005(3) C22 0.041(5) 0.030(4) 0.042(5) 0.006(4) -0.009(4) 0.006(3) C23 0.049(5) 0.042(5) 0.027(4) 0.003(3) 0.006(4) 0.009(4) C24 0.048(5) 0.066(6) 0.029(5) 0.003(4) 0.013(4) 0.009(5) C25 0.035(4) 0.057(5) 0.037(5) 0.006(4) -0.001(4) -0.005(4) C26 0.036(4) 0.037(4) 0.029(4) 0.004(4) -0.003(4) 0.000(3) C27 0.043(5) 0.037(5) 0.044(5) 0.011(4) -0.006(4) -0.012(4) C28 0.022(4) 0.042(5) 0.047(5) -0.001(4) -0.007(3) 0.001(3) C29 0.020(4) 0.047(5) 0.042(5) -0.002(4) 0.001(3) -0.006(3) C30 0.027(4) 0.038(4) 0.031(4) -0.004(3) 0.004(3) -0.001(3) C31 0.039(4) 0.031(4) 0.024(4) 0.002(3) 0.015(3) -0.008(3) C32 0.035(4) 0.042(5) 0.031(4) -0.002(4) 0.005(3) -0.002(4) C33 0.051(5) 0.034(5) 0.046(5) 0.003(4) 0.008(4) -0.004(4) C34 0.047(5) 0.035(4) 0.046(5) 0.014(4) 0.011(4) 0.002(4) C35 0.040(5) 0.040(5) 0.045(5) 0.014(4) 0.003(4) 0.000(4) C36 0.035(4) 0.038(5) 0.039(5) 0.009(4) -0.005(4) -0.009(3) C111 0.040(5) 0.031(4) 0.032(4) 0.000(3) 0.007(4) 0.004(3) C112 0.036(4) 0.037(4) 0.026(4) -0.004(3) 0.000(3) 0.006(3) C113 0.033(4) 0.028(4) 0.034(4) -0.004(3) 0.001(3) 0.004(3) C114 0.047(5) 0.043(5) 0.043(5) -0.001(4) -0.011(4) 0.000(4) C115 0.048(5) 0.053(5) 0.041(5) -0.001(4) -0.013(4) 0.001(4) C116 0.045(5) 0.035(4) 0.038(5) 0.004(4) -0.004(4) 0.014(4) C117 0.047(5) 0.036(4) 0.035(5) 0.005(4) 0.003(4) 0.000(4) C118 0.040(5) 0.040(5) 0.044(5) 0.012(4) -0.014(4) 0.004(4) C119 0.042(5) 0.044(5) 0.034(5) 0.000(4) -0.010(4) -0.004(4) C120 0.028(4) 0.040(4) 0.031(4) 0.006(4) -0.003(3) -0.002(3) C121 0.029(4) 0.050(5) 0.034(5) -0.011(4) -0.002(4) -0.007(4) C122 0.039(5) 0.059(6) 0.042(5) -0.011(4) -0.006(4) -0.010(4) C123 0.055(6) 0.089(7) 0.042(5) -0.031(5) -0.001(5) -0.002(5) C124 0.059(6) 0.074(7) 0.056(6) -0.038(5) -0.002(5) 0.018(5) C125 0.053(6) 0.063(6) 0.053(6) -0.017(5) -0.005(5) 0.011(5) C126 0.036(4) 0.042(5) 0.040(5) -0.008(4) -0.005(4) 0.005(4) C127 0.036(4) 0.036(4) 0.025(4) -0.001(3) 0.003(3) 0.002(3) C128 0.037(4) 0.031(4) 0.037(5) -0.002(4) -0.002(4) 0.002(3) C129 0.046(5) 0.033(4) 0.032(4) 0.002(4) 0.004(4) 0.006(4) C130 0.049(5) 0.042(5) 0.034(5) 0.005(4) 0.008(4) -0.005(4) C131 0.045(5) 0.059(6) 0.050(6) 0.006(5) 0.009(4) -0.016(4) C132 0.040(5) 0.056(5) 0.044(5) 0.011(4) 0.002(4) -0.008(4) C133 0.054(5) 0.037(5) 0.042(5) 0.004(4) -0.012(4) 0.001(4) C134 0.046(5) 0.050(6) 0.043(5) 0.001(4) 0.004(4) 0.010(4) C135 0.041(5) 0.054(6) 0.051(5) 0.005(4) 0.008(4) -0.002(4) C136 0.034(4) 0.044(5) 0.034(5) 0.008(4) -0.008(4) -0.005(4) C137 0.036(4) 0.039(4) 0.029(4) 0.005(3) -0.006(3) -0.004(3) C138 0.043(5) 0.053(6) 0.038(5) 0.011(4) -0.013(4) -0.017(4) C139 0.063(6) 0.045(5) 0.052(6) 0.017(5) -0.016(5) -0.026(5) C140 0.069(6) 0.039(5) 0.045(5) 0.002(4) -0.020(5) -0.007(4) C141 0.048(5) 0.040(5) 0.041(5) 0.000(4) -0.006(4) -0.003(4) C142 0.038(4) 0.037(4) 0.029(4) 0.006(3) -0.013(4) -0.003(4) O2S 0.134(8) 0.172(10) 0.150(9) 0.099(8) -0.053(7) -0.034(7) C2S 0.119(13) 0.132(14) 0.213(19) 0.059(13) -0.031(13) -0.061(11) O3S 0.141(7) 0.113(7) 0.070(5) -0.007(5) 0.015(5) -0.059(6) C3S 0.127(10) 0.086(8) 0.070(8) -0.028(7) -0.001(7) -0.053(7) O4S 0.046(4) 0.070(5) 0.111(6) 0.023(4) -0.017(4) 0.000(3) C4S 0.086(8) 0.067(8) 0.117(10) 0.009(7) -0.003(7) -0.004(6) _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 O12 1.894(5) . ? Zn1 O112 1.915(5) . ? Zn1 N14 1.981(6) . ? Zn1 N114 1.997(6) . ? Zn2 O11 1.898(5) . ? Zn2 O111 1.902(5) . ? Zn2 N11 1.983(6) . ? Zn2 N111 2.006(6) . ? O11 C26 1.330(8) . ? O12 C36 1.329(8) . ? O111 C126 1.344(9) . ? O112 C142 1.332(8) . ? N11 C20 1.347(9) . ? N11 N12 1.374(8) . ? N12 C18 1.339(9) . ? N12 C17 1.444(9) . ? N13 C28 1.347(9) . ? N13 N14 1.357(8) . ? N13 C27 1.466(9) . ? N14 C30 1.356(9) . ? N111 C120 1.359(9) . ? N111 N112 1.368(8) . ? N112 C118 1.360(9) . ? N112 C117 1.462(9) . ? N113 C134 1.351(10) . ? N113 N114 1.358(8) . ? N113 C133 1.454(9) . ? N114 C136 1.352(9) . ? C11 C12 1.374(10) . ? C11 C16 1.379(10) . ? C11 C17 1.510(9) . ? C12 C13 1.375(10) . ? C12 H12 0.9500 . ? C13 C14 1.376(10) . ? C13 H13 0.9500 . ? C14 C15 1.407(10) . ? C14 C27 1.501(10) . ? C15 C16 1.382(10) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.357(10) . ? C18 H18 0.9500 . ? C19 C20 1.393(10) . ? C19 H19 0.9500 . ? C20 C21 1.473(10) . ? C21 C22 1.400(10) . ? C21 C26 1.422(10) . ? C22 C23 1.379(10) . ? C22 H22 0.9500 . ? C23 C24 1.382(11) . ? C23 H23 0.9500 . ? C24 C25 1.366(11) . ? C24 H24 0.9500 . ? C25 C26 1.412(10) . ? C25 H25 0.9500 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.349(10) . ? C28 H28 0.9500 . ? C29 C30 1.394(10) . ? C29 H29 0.9500 . ? C30 C31 1.474(10) . ? C31 C32 1.390(10) . ? C31 C36 1.424(10) . ? C32 C33 1.368(10) . ? C32 H32 0.9500 . ? C33 C34 1.381(11) . ? C33 H33 0.9500 . ? C34 C35 1.369(10) . ? C34 H34 0.9500 . ? C35 C36 1.407(10) . ? C35 H35 0.9500 . ? C111 C116 1.384(10) . ? C111 C112 1.395(10) . ? C111 C117 1.494(10) . ? C112 C113 1.402(10) . ? C112 H112 0.9500 . ? C113 C114 1.414(10) . ? C113 C127 1.475(10) . ? C114 C115 1.363(11) . ? C114 H114 0.9500 . ? C115 C116 1.394(11) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C117 H11A 0.9900 . ? C117 H11B 0.9900 . ? C118 C119 1.347(11) . ? C118 H118 0.9500 . ? C119 C120 1.401(10) . ? C119 H119 0.9500 . ? C120 C121 1.486(10) . ? C121 C122 1.394(10) . ? C121 C126 1.397(10) . ? C122 C123 1.373(11) . ? C122 H122 0.9500 . ? C123 C124 1.377(13) . ? C123 H123 0.9500 . ? C124 C125 1.374(12) . ? C124 H124 0.9500 . ? C125 C126 1.403(11) . ? C125 H125 0.9500 . ? C127 C132 1.389(10) . ? C127 C128 1.395(10) . ? C128 C129 1.376(10) . ? C128 H128 0.9500 . ? C129 C130 1.387(10) . ? C129 C133 1.507(10) . ? C130 C131 1.378(11) . ? C130 H130 0.9500 . ? C131 C132 1.374(11) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 H13A 0.9900 . ? C133 H13B 0.9900 . ? C134 C135 1.334(11) . ? C134 H134 0.9500 . ? C135 C136 1.390(10) . ? C135 H135 0.9500 . ? C136 C137 1.486(10) . ? C137 C138 1.392(10) . ? C137 C142 1.429(10) . ? C138 C139 1.364(11) . ? C138 H138 0.9500 . ? C139 C140 1.381(12) . ? C139 H139 0.9500 . ? C140 C141 1.382(11) . ? C140 H140 0.9500 . ? C141 C142 1.411(10) . ? C141 H141 0.9500 . ? O1S C1S 1.374(11) . ? O1S H1S 0.8499 . ? O1S H1S' 1.1253 . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? O1S' C1S' 1.374(11) . ? O1S' H1S' 0.8500 . ? C1S' H1S4 0.9800 . ? C1S' H1S5 0.9800 . ? C1S' H1S6 0.9800 . ? O2S C2S 1.373(11) . ? O2S H2S 0.8500 . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? O3S C3S 1.346(12) . ? O3S H3S 0.8500 . ? C3S H3S1 0.9800 . ? C3S H3S2 0.9800 . ? C3S H3S3 0.9800 . ? O4S C4S 1.355(11) . ? O4S H4S 0.8499 . ? C4S H4S1 0.9800 . ? C4S H4S2 0.9800 . ? C4S H4S3 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 O12 Zn1 O112 123.6(2) . . ? O12 Zn1 N14 93.9(2) . . ? O112 Zn1 N14 111.1(2) . . ? O12 Zn1 N114 113.7(2) . . ? O112 Zn1 N114 93.8(2) . . ? N14 Zn1 N114 123.5(2) . . ? O11 Zn2 O111 118.9(2) . . ? O11 Zn2 N11 93.5(2) . . ? O111 Zn2 N11 115.5(2) . . ? O11 Zn2 N111 111.3(2) . . ? O111 Zn2 N111 94.0(2) . . ? N11 Zn2 N111 125.8(2) . . ? C26 O11 Zn2 126.1(4) . . ? C36 O12 Zn1 125.5(5) . . ? C126 O111 Zn2 123.3(5) . . ? C142 O112 Zn1 127.2(5) . . ? C20 N11 N12 106.1(6) . . ? C20 N11 Zn2 124.8(5) . . ? N12 N11 Zn2 128.7(4) . . ? C18 N12 N11 109.6(6) . . ? C18 N12 C17 129.8(6) . . ? N11 N12 C17 120.4(6) . . ? C28 N13 N14 110.3(6) . . ? C28 N13 C27 130.1(6) . . ? N14 N13 C27 119.1(6) . . ? C30 N14 N13 106.4(6) . . ? C30 N14 Zn1 124.6(5) . . ? N13 N14 Zn1 128.7(4) . . ? C120 N111 N112 105.7(6) . . ? C120 N111 Zn2 122.5(5) . . ? N112 N111 Zn2 130.1(5) . . ? C118 N112 N111 109.9(6) . . ? C118 N112 C117 127.5(6) . . ? N111 N112 C117 121.7(6) . . ? C134 N113 N114 109.9(6) . . ? C134 N113 C133 128.9(7) . . ? N114 N113 C133 121.2(6) . . ? C136 N114 N113 106.2(6) . . ? C136 N114 Zn1 124.9(5) . . ? N113 N114 Zn1 127.1(5) . . ? C12 C11 C16 118.7(7) . . ? C12 C11 C17 119.5(7) . . ? C16 C11 C17 121.7(7) . . ? C11 C12 C13 121.2(7) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C12 C13 C14 120.7(7) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C13 C14 C15 118.7(7) . . ? C13 C14 C27 120.7(7) . . ? C15 C14 C27 120.5(7) . . ? C16 C15 C14 119.6(7) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C11 C16 C15 121.1(7) . . ? C11 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? N12 C17 C11 114.1(6) . . ? N12 C17 H17A 108.7 . . ? C11 C17 H17A 108.7 . . ? N12 C17 H17B 108.7 . . ? C11 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? N12 C18 C19 108.7(7) . . ? N12 C18 H18 125.6 . . ? C19 C18 H18 125.6 . . ? C18 C19 C20 106.1(7) . . ? C18 C19 H19 127.0 . . ? C20 C19 H19 127.0 . . ? N11 C20 C19 109.4(6) . . ? N11 C20 C21 122.6(6) . . ? C19 C20 C21 128.0(7) . . ? C22 C21 C26 118.8(6) . . ? C22 C21 C20 117.3(6) . . ? C26 C21 C20 123.9(6) . . ? C23 C22 C21 121.9(7) . . ? C23 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? C22 C23 C24 118.9(7) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C25 C24 C23 121.2(7) . . ? C25 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? C24 C25 C26 121.2(7) . . ? C24 C25 H25 119.4 . . ? C26 C25 H25 119.4 . . ? O11 C26 C25 117.2(7) . . ? O11 C26 C21 125.0(6) . . ? C25 C26 C21 117.8(7) . . ? N13 C27 C14 111.4(6) . . ? N13 C27 H27A 109.3 . . ? C14 C27 H27A 109.3 . . ? N13 C27 H27B 109.3 . . ? C14 C27 H27B 109.3 . . ? H27A C27 H27B 108.0 . . ? N13 C28 C29 107.8(6) . . ? N13 C28 H28 126.1 . . ? C29 C28 H28 126.1 . . ? C28 C29 C30 107.2(6) . . ? C28 C29 H29 126.4 . . ? C30 C29 H29 126.4 . . ? N14 C30 C29 108.3(6) . . ? N14 C30 C31 122.7(6) . . ? C29 C30 C31 129.0(7) . . ? C32 C31 C36 119.2(7) . . ? C32 C31 C30 117.7(7) . . ? C36 C31 C30 123.1(6) . . ? C33 C32 C31 122.6(7) . . ? C33 C32 H32 118.7 . . ? C31 C32 H32 118.7 . . ? C32 C33 C34 119.0(7) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C35 C34 C33 119.7(7) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 123.2(7) . . ? C34 C35 H35 118.4 . . ? C36 C35 H35 118.4 . . ? O12 C36 C35 118.9(7) . . ? O12 C36 C31 124.9(6) . . ? C35 C36 C31 116.2(7) . . ? C116 C111 C112 118.7(7) . . ? C116 C111 C117 120.5(7) . . ? C112 C111 C117 120.8(7) . . ? C111 C112 C113 123.3(7) . . ? C111 C112 H112 118.4 . . ? C113 C112 H112 118.4 . . ? C112 C113 C114 115.4(7) . . ? C112 C113 C127 122.9(6) . . ? C114 C113 C127 121.7(7) . . ? C115 C114 C113 122.2(8) . . ? C115 C114 H114 118.9 . . ? C113 C114 H114 118.9 . . ? C114 C115 C116 120.7(7) . . ? C114 C115 H115 119.6 . . ? C116 C115 H115 119.6 . . ? C111 C116 C115 119.7(7) . . ? C111 C116 H116 120.2 . . ? C115 C116 H116 120.2 . . ? N112 C117 C111 113.3(6) . . ? N112 C117 H11A 108.9 . . ? C111 C117 H11A 108.9 . . ? N112 C117 H11B 108.9 . . ? C111 C117 H11B 108.9 . . ? H11A C117 H11B 107.7 . . ? C119 C118 N112 108.5(7) . . ? C119 C118 H118 125.8 . . ? N112 C118 H118 125.8 . . ? C118 C119 C120 106.3(7) . . ? C118 C119 H119 126.8 . . ? C120 C119 H119 126.8 . . ? N111 C120 C119 109.6(7) . . ? N111 C120 C121 122.5(6) . . ? C119 C120 C121 127.9(7) . . ? C122 C121 C126 119.4(7) . . ? C122 C121 C120 116.6(7) . . ? C126 C121 C120 124.1(7) . . ? C123 C122 C121 122.4(9) . . ? C123 C122 H122 118.8 . . ? C121 C122 H122 118.8 . . ? C122 C123 C124 118.5(8) . . ? C122 C123 H123 120.7 . . ? C124 C123 H123 120.7 . . ? C125 C124 C123 120.2(8) . . ? C125 C124 H124 119.9 . . ? C123 C124 H124 119.9 . . ? C124 C125 C126 122.2(9) . . ? C124 C125 H125 118.9 . . ? C126 C125 H125 118.9 . . ? O111 C126 C121 123.9(7) . . ? O111 C126 C125 118.8(7) . . ? C121 C126 C125 117.3(7) . . ? C132 C127 C128 116.0(7) . . ? C132 C127 C113 122.1(7) . . ? C128 C127 C113 122.0(7) . . ? C129 C128 C127 123.3(7) . . ? C129 C128 H128 118.4 . . ? C127 C128 H128 118.4 . . ? C128 C129 C130 118.6(7) . . ? C128 C129 C133 123.2(7) . . ? C130 C129 C133 118.0(7) . . ? C131 C130 C129 119.7(7) . . ? C131 C130 H130 120.2 . . ? C129 C130 H130 120.2 . . ? C132 C131 C130 120.4(8) . . ? C132 C131 H131 119.8 . . ? C130 C131 H131 119.8 . . ? C131 C132 C127 122.0(8) . . ? C131 C132 H132 119.0 . . ? C127 C132 H132 119.0 . . ? N113 C133 C129 114.1(6) . . ? N113 C133 H13A 108.7 . . ? C129 C133 H13A 108.7 . . ? N113 C133 H13B 108.7 . . ? C129 C133 H13B 108.7 . . ? H13A C133 H13B 107.6 . . ? C135 C134 N113 108.1(7) . . ? C135 C134 H134 126.0 . . ? N113 C134 H134 126.0 . . ? C134 C135 C136 107.3(7) . . ? C134 C135 H135 126.4 . . ? C136 C135 H135 126.4 . . ? N114 C136 C135 108.6(7) . . ? N114 C136 C137 122.7(7) . . ? C135 C136 C137 128.7(7) . . ? C138 C137 C142 118.7(7) . . ? C138 C137 C136 117.8(7) . . ? C142 C137 C136 123.4(6) . . ? C139 C138 C137 122.4(8) . . ? C139 C138 H138 118.8 . . ? C137 C138 H138 118.8 . . ? C138 C139 C140 119.8(8) . . ? C138 C139 H139 120.1 . . ? C140 C139 H139 120.1 . . ? C139 C140 C141 120.0(8) . . ? C139 C140 H140 120.0 . . ? C141 C140 H140 120.0 . . ? C140 C141 C142 121.6(8) . . ? C140 C141 H141 119.2 . . ? C142 C141 H141 119.2 . . ? O112 C142 C141 118.1(7) . . ? O112 C142 C137 124.5(7) . . ? C141 C142 C137 117.4(7) . . ? C1S O1S H1S 107.0 . . ? C1S O1S H1S' 113.0 . . ? H1S O1S H1S' 97.4 . . ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C1S' O1S' H1S' 109.6 . . ? O1S' C1S' H1S4 109.5 . . ? O1S' C1S' H1S5 109.5 . . ? H1S4 C1S' H1S5 109.5 . . ? O1S' C1S' H1S6 109.5 . . ? H1S4 C1S' H1S6 109.5 . . ? H1S5 C1S' H1S6 109.5 . . ? C2S O2S H2S 111.1 . . ? O2S C2S H2S1 109.5 . . ? O2S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? O2S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? C3S O3S H3S 109.1 . . ? O3S C3S H3S1 109.5 . . ? O3S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? O3S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 109.5 . . ? C4S O4S H4S 109.3 . . ? O4S C4S H4S1 109.5 . . ? O4S C4S H4S2 109.5 . . ? H4S1 C4S H4S2 109.5 . . ? O4S C4S H4S3 109.5 . . ? H4S1 C4S H4S3 109.5 . . ? H4S2 C4S H4S3 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 O111 Zn2 O11 C26 -143.2(5) . . . . ? N11 Zn2 O11 C26 -21.5(6) . . . . ? N111 Zn2 O11 C26 109.2(6) . . . . ? O112 Zn1 O12 C36 142.4(6) . . . . ? N14 Zn1 O12 C36 23.9(7) . . . . ? N114 Zn1 O12 C36 -105.4(6) . . . . ? O11 Zn2 O111 C126 -148.5(5) . . . . ? N11 Zn2 O111 C126 101.6(6) . . . . ? N111 Zn2 O111 C126 -31.4(6) . . . . ? O12 Zn1 O112 C142 135.8(5) . . . . ? N14 Zn1 O112 C142 -114.1(5) . . . . ? N114 Zn1 O112 C142 14.1(6) . . . . ? O11 Zn2 N11 C20 18.4(6) . . . . ? O111 Zn2 N11 C20 142.8(5) . . . . ? N111 Zn2 N11 C20 -101.1(6) . . . . ? O11 Zn2 N11 N12 -170.0(5) . . . . ? O111 Zn2 N11 N12 -45.5(6) . . . . ? N111 Zn2 N11 N12 70.6(6) . . . . ? C20 N11 N12 C18 2.8(7) . . . . ? Zn2 N11 N12 C18 -170.1(5) . . . . ? C20 N11 N12 C17 178.5(6) . . . . ? Zn2 N11 N12 C17 5.6(9) . . . . ? C28 N13 N14 C30 1.2(8) . . . . ? C27 N13 N14 C30 174.7(6) . . . . ? C28 N13 N14 Zn1 -173.0(5) . . . . ? C27 N13 N14 Zn1 0.5(9) . . . . ? O12 Zn1 N14 C30 -10.0(6) . . . . ? O112 Zn1 N14 C30 -138.3(5) . . . . ? N114 Zn1 N14 C30 111.8(6) . . . . ? O12 Zn1 N14 N13 163.3(6) . . . . ? O112 Zn1 N14 N13 34.9(6) . . . . ? N114 Zn1 N14 N13 -74.9(6) . . . . ? O11 Zn2 N111 C120 134.6(5) . . . . ? O111 Zn2 N111 C120 11.4(6) . . . . ? N11 Zn2 N111 C120 -114.2(5) . . . . ? O11 Zn2 N111 N112 -28.4(6) . . . . ? O111 Zn2 N111 N112 -151.6(6) . . . . ? N11 Zn2 N111 N112 82.8(6) . . . . ? C120 N111 N112 C118 2.4(7) . . . . ? Zn2 N111 N112 C118 167.5(5) . . . . ? C120 N111 N112 C117 172.3(6) . . . . ? Zn2 N111 N112 C117 -22.6(9) . . . . ? C134 N113 N114 C136 -1.0(8) . . . . ? C133 N113 N114 C136 179.8(6) . . . . ? C134 N113 N114 Zn1 -165.9(5) . . . . ? C133 N113 N114 Zn1 14.9(9) . . . . ? O12 Zn1 N114 C136 -126.6(6) . . . . ? O112 Zn1 N114 C136 2.8(6) . . . . ? N14 Zn1 N114 C136 121.2(6) . . . . ? O12 Zn1 N114 N113 35.6(6) . . . . ? O112 Zn1 N114 N113 165.0(6) . . . . ? N14 Zn1 N114 N113 -76.6(6) . . . . ? C16 C11 C12 C13 -1.6(11) . . . . ? C17 C11 C12 C13 179.1(7) . . . . ? C11 C12 C13 C14 3.2(11) . . . . ? C12 C13 C14 C15 -2.5(11) . . . . ? C12 C13 C14 C27 173.9(7) . . . . ? C13 C14 C15 C16 0.3(11) . . . . ? C27 C14 C15 C16 -176.1(7) . . . . ? C12 C11 C16 C15 -0.6(11) . . . . ? C17 C11 C16 C15 178.7(7) . . . . ? C14 C15 C16 C11 1.2(11) . . . . ? C18 N12 C17 C11 100.2(9) . . . . ? N11 N12 C17 C11 -74.6(8) . . . . ? C12 C11 C17 N12 167.2(7) . . . . ? C16 C11 C17 N12 -12.1(10) . . . . ? N11 N12 C18 C19 -1.7(8) . . . . ? C17 N12 C18 C19 -176.8(7) . . . . ? N12 C18 C19 C20 -0.1(8) . . . . ? N12 N11 C20 C19 -2.8(7) . . . . ? Zn2 N11 C20 C19 170.4(5) . . . . ? N12 N11 C20 C21 179.0(6) . . . . ? Zn2 N11 C20 C21 -7.8(9) . . . . ? C18 C19 C20 N11 1.9(8) . . . . ? C18 C19 C20 C21 180.0(7) . . . . ? N11 C20 C21 C22 173.3(6) . . . . ? C19 C20 C21 C22 -4.5(11) . . . . ? N11 C20 C21 C26 -7.1(10) . . . . ? C19 C20 C21 C26 175.0(7) . . . . ? C26 C21 C22 C23 -1.0(10) . . . . ? C20 C21 C22 C23 178.5(6) . . . . ? C21 C22 C23 C24 -1.9(11) . . . . ? C22 C23 C24 C25 1.8(12) . . . . ? C23 C24 C25 C26 1.3(12) . . . . ? Zn2 O11 C26 C25 -166.2(5) . . . . ? Zn2 O11 C26 C21 14.0(10) . . . . ? C24 C25 C26 O11 176.0(7) . . . . ? C24 C25 C26 C21 -4.2(11) . . . . ? C22 C21 C26 O11 -176.2(7) . . . . ? C20 C21 C26 O11 4.3(11) . . . . ? C22 C21 C26 C25 4.0(10) . . . . ? C20 C21 C26 C25 -175.5(6) . . . . ? C28 N13 C27 C14 -26.1(11) . . . . ? N14 N13 C27 C14 161.9(6) . . . . ? C13 C14 C27 N13 122.2(7) . . . . ? C15 C14 C27 N13 -61.5(9) . . . . ? N14 N13 C28 C29 -1.0(8) . . . . ? C27 N13 C28 C29 -173.5(7) . . . . ? N13 C28 C29 C30 0.4(8) . . . . ? N13 N14 C30 C29 -0.9(8) . . . . ? Zn1 N14 C30 C29 173.6(5) . . . . ? N13 N14 C30 C31 178.9(6) . . . . ? Zn1 N14 C30 C31 -6.6(9) . . . . ? C28 C29 C30 N14 0.3(8) . . . . ? C28 C29 C30 C31 -179.5(7) . . . . ? N14 C30 C31 C32 -163.0(7) . . . . ? C29 C30 C31 C32 16.8(11) . . . . ? N14 C30 C31 C36 16.1(11) . . . . ? C29 C30 C31 C36 -164.1(7) . . . . ? C36 C31 C32 C33 0.3(11) . . . . ? C30 C31 C32 C33 179.4(7) . . . . ? C31 C32 C33 C34 1.0(12) . . . . ? C32 C33 C34 C35 -1.2(12) . . . . ? C33 C34 C35 C36 0.1(12) . . . . ? Zn1 O12 C36 C35 157.2(6) . . . . ? Zn1 O12 C36 C31 -21.6(11) . . . . ? C34 C35 C36 O12 -177.8(7) . . . . ? C34 C35 C36 C31 1.1(12) . . . . ? C32 C31 C36 O12 177.5(7) . . . . ? C30 C31 C36 O12 -1.5(12) . . . . ? C32 C31 C36 C35 -1.3(10) . . . . ? C30 C31 C36 C35 179.6(7) . . . . ? C116 C111 C112 C113 -0.8(11) . . . . ? C117 C111 C112 C113 -179.6(7) . . . . ? C111 C112 C113 C114 0.0(10) . . . . ? C111 C112 C113 C127 179.6(7) . . . . ? C112 C113 C114 C115 0.8(11) . . . . ? C127 C113 C114 C115 -178.8(7) . . . . ? C113 C114 C115 C116 -0.7(13) . . . . ? C112 C111 C116 C115 0.9(11) . . . . ? C117 C111 C116 C115 179.7(7) . . . . ? C114 C115 C116 C111 -0.1(12) . . . . ? C118 N112 C117 C111 88.8(9) . . . . ? N111 N112 C117 C111 -79.2(8) . . . . ? C116 C111 C117 N112 117.9(8) . . . . ? C112 C111 C117 N112 -63.3(9) . . . . ? N111 N112 C118 C119 -2.0(8) . . . . ? C117 N112 C118 C119 -171.2(7) . . . . ? N112 C118 C119 C120 0.9(9) . . . . ? N112 N111 C120 C119 -1.8(8) . . . . ? Zn2 N111 C120 C119 -168.4(5) . . . . ? N112 N111 C120 C121 176.9(6) . . . . ? Zn2 N111 C120 C121 10.4(9) . . . . ? C118 C119 C120 N111 0.6(9) . . . . ? C118 C119 C120 C121 -178.0(7) . . . . ? N111 C120 C121 C122 158.3(7) . . . . ? C119 C120 C121 C122 -23.2(11) . . . . ? N111 C120 C121 C126 -21.0(11) . . . . ? C119 C120 C121 C126 157.5(8) . . . . ? C126 C121 C122 C123 0.3(12) . . . . ? C120 C121 C122 C123 -179.0(7) . . . . ? C121 C122 C123 C124 -0.5(13) . . . . ? C122 C123 C124 C125 -0.1(14) . . . . ? C123 C124 C125 C126 0.9(15) . . . . ? Zn2 O111 C126 C121 30.4(10) . . . . ? Zn2 O111 C126 C125 -150.0(6) . . . . ? C122 C121 C126 O111 -179.9(7) . . . . ? C120 C121 C126 O111 -0.7(12) . . . . ? C122 C121 C126 C125 0.5(11) . . . . ? C120 C121 C126 C125 179.7(7) . . . . ? C124 C125 C126 O111 179.3(8) . . . . ? C124 C125 C126 C121 -1.1(13) . . . . ? C112 C113 C127 C132 174.5(7) . . . . ? C114 C113 C127 C132 -5.9(11) . . . . ? C112 C113 C127 C128 -3.8(11) . . . . ? C114 C113 C127 C128 175.7(7) . . . . ? C132 C127 C128 C129 1.9(11) . . . . ? C113 C127 C128 C129 -179.6(7) . . . . ? C127 C128 C129 C130 0.2(11) . . . . ? C127 C128 C129 C133 175.3(7) . . . . ? C128 C129 C130 C131 -2.0(11) . . . . ? C133 C129 C130 C131 -177.4(7) . . . . ? C129 C130 C131 C132 1.7(12) . . . . ? C130 C131 C132 C127 0.6(13) . . . . ? C128 C127 C132 C131 -2.3(11) . . . . ? C113 C127 C132 C131 179.2(7) . . . . ? C134 N113 C133 C129 -112.7(8) . . . . ? N114 N113 C133 C129 66.4(9) . . . . ? C128 C129 C133 N113 22.3(11) . . . . ? C130 C129 C133 N113 -162.5(7) . . . . ? N114 N113 C134 C135 0.3(9) . . . . ? C133 N113 C134 C135 179.5(7) . . . . ? N113 C134 C135 C136 0.4(9) . . . . ? N113 N114 C136 C135 1.2(8) . . . . ? Zn1 N114 C136 C135 166.6(5) . . . . ? N113 N114 C136 C137 178.6(6) . . . . ? Zn1 N114 C136 C137 -16.0(10) . . . . ? C134 C135 C136 N114 -1.1(9) . . . . ? C134 C135 C136 C137 -178.2(7) . . . . ? N114 C136 C137 C138 -165.2(7) . . . . ? C135 C136 C137 C138 11.6(12) . . . . ? N114 C136 C137 C142 15.6(11) . . . . ? C135 C136 C137 C142 -167.6(7) . . . . ? C142 C137 C138 C139 -1.7(11) . . . . ? C136 C137 C138 C139 179.1(7) . . . . ? C137 C138 C139 C140 -1.2(12) . . . . ? C138 C139 C140 C141 2.1(12) . . . . ? C139 C140 C141 C142 -0.2(12) . . . . ? Zn1 O112 C142 C141 161.7(5) . . . . ? Zn1 O112 C142 C137 -17.9(10) . . . . ? C140 C141 C142 O112 177.8(7) . . . . ? C140 C141 C142 C137 -2.5(11) . . . . ? C138 C137 C142 O112 -177.0(6) . . . . ? C136 C137 C142 O112 2.2(11) . . . . ? C138 C137 C142 C141 3.4(10) . . . . ? C136 C137 C142 C141 -177.4(7) . . . . ? 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 O4S H4S O111 0.85 1.93 2.762(8) 165.9 1_556 O1S H1S O12 0.85 2.21 3.06(2) 177.9 . O1S' H1S' O3S 0.85 1.96 2.725(17) 149.9 . O2S H2S O1S 0.85 1.72 2.56(2) 166.0 . O2S H2S O1S' 0.85 1.86 2.674(17) 159.5 . O3S H3S O112 0.85 1.95 2.700(9) 145.8 . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.880 _refine_diff_density_min -1.112 _refine_diff_density_rms 0.118 #===END