# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Jesus Sanmartin' _publ_contact_author_email jesus.sanmartin@usc.es loop_ _publ_author_name J.Sanmartin C.Portela-Garcia L.Martinez-Rodriguez C.Gonzalez-Bello E.Lence A.Garcia-Deibe M.Fondo data_Cu2(L)(Lam) _database_code_depnum_ccdc_archive 'CCDC 860095' #TrackingRef '- Cu2(Lami)(Lqui)(MeOH).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H32 Cu2 N6 O8 S, 2 (C H4 O)' _chemical_formula_sum 'C44 H40 Cu2 N6 O8 S' _chemical_formula_weight 939.96 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' Cu Cu 0.3201 1.2651 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.372(3) _cell_length_b 11.437(3) _cell_length_c 16.766(4) _cell_angle_alpha 76.947(11) _cell_angle_beta 84.836(12) _cell_angle_gamma 72.451(11) _cell_volume 2025.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9909 _cell_measurement_theta_min 2.265 _cell_measurement_theta_max 25.312 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.166 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9053 _exptl_absorpt_correction_T_max 0.9659 _exptl_absorpt_process_details 'SADABS (Bruker,2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 X8 Kappa APEXII' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48645 _diffrn_reflns_av_R_equivalents 0.0475 _diffrn_reflns_av_sigmaI/netI 0.0445 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.02 _reflns_number_total 7916 _reflns_number_gt 5902 _reflns_threshold_expression >2\s(I) _computing_data_collection 'BRUKER APEX2, (Bruker, 2010)' _computing_cell_refinement 'BRUKER APEX2, (Bruker, 2010)' _computing_data_reduction ? _computing_structure_solution 'SIR-2008 (Burla, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0358P)^2^+2.3037P] 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 7916 _refine_ls_number_parameters 563 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.0920 _refine_ls_wR_factor_gt 0.0823 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 0.68581(3) 0.14490(3) 0.31455(2) 0.02256(10) Uani 1 1 d . . . Cu2 Cu 0.72253(3) 0.28190(3) 0.10470(2) 0.02324(10) Uani 1 1 d . . . N101 N 0.6473(2) -0.0062(2) 0.31578(15) 0.0223(5) Uani 1 1 d . . . N102 N 0.6589(2) 0.0932(2) 0.43518(14) 0.0227(5) Uani 1 1 d . . . N103 N 0.6731(2) 0.3150(2) 0.31489(14) 0.0213(5) Uani 1 1 d . . . O101 O 0.6807(2) 0.15309(18) 0.18576(12) 0.0264(5) Uani 1 1 d . . . O103 O 0.81999(19) 0.32929(18) 0.20179(12) 0.0244(5) Uani 1 1 d . . . O201 O 0.8745(2) 0.1842(2) 0.05276(13) 0.0351(5) Uani 1 1 d . . . N201 N 0.7530(2) 0.4187(2) 0.02453(14) 0.0256(6) Uani 1 1 d . . . N202 N 0.5651(2) 0.4242(2) 0.11756(14) 0.0221(5) Uani 1 1 d . . . O1S O 0.8946(2) 0.0357(2) 0.31629(17) 0.0371(6) Uani 1 1 d . . . C1S C 0.9369(4) -0.0863(4) 0.3663(3) 0.0707(14) Uani 1 1 d . . . H1S1 H 0.9059 -0.0845 0.4226 0.106 Uiso 1 1 calc R . . H1S2 H 1.0273 -0.1137 0.3656 0.106 Uiso 1 1 calc R . . H1S3 H 0.9067 -0.1449 0.3452 0.106 Uiso 1 1 calc R . . C102 C 0.6276(3) -0.0744(3) 0.38721(19) 0.0235(7) Uani 1 1 d . . . C103 C 0.5968(3) -0.1863(3) 0.3908(2) 0.0272(7) Uani 1 1 d . . . H103 H 0.5834 -0.2370 0.4421 0.033 Uiso 1 1 calc R . . C104 C 0.5866(3) -0.2206(3) 0.3190(2) 0.0299(7) Uani 1 1 d . . . H104 H 0.5679 -0.2967 0.3210 0.036 Uiso 1 1 calc R . . C4A C 0.6034(3) -0.1450(3) 0.2422(2) 0.0268(7) Uani 1 1 d . . . C105 C 0.5900(3) -0.1665(3) 0.1640(2) 0.0355(8) Uani 1 1 d . . . H105 H 0.5707 -0.2399 0.1592 0.043 Uiso 1 1 calc R . . C106 C 0.6049(4) -0.0812(3) 0.0957(2) 0.0412(9) Uani 1 1 d . . . H106 H 0.5934 -0.0960 0.0438 0.049 Uiso 1 1 calc R . . C107 C 0.6370(3) 0.0294(3) 0.0982(2) 0.0364(8) Uani 1 1 d . . . H107 H 0.6472 0.0862 0.0489 0.044 Uiso 1 1 calc R . . C108 C 0.6528(3) 0.0525(3) 0.17269(19) 0.0267(7) Uani 1 1 d . . . C8A C 0.6356(3) -0.0358(3) 0.24413(18) 0.0227(7) Uani 1 1 d . . . C109 C 0.6416(3) -0.0206(3) 0.45974(19) 0.0247(7) Uani 1 1 d . . . O102 O 0.6352(2) -0.0836(2) 0.52990(13) 0.0317(5) Uani 1 1 d . . . C9A C 0.6722(3) 0.1637(3) 0.49137(18) 0.0242(7) Uani 1 1 d . . . C110 C 0.7178(3) 0.1097(3) 0.57008(19) 0.0302(7) Uani 1 1 d . . . H110 H 0.7442 0.0210 0.5873 0.036 Uiso 1 1 calc R . . C111 C 0.7249(3) 0.1842(3) 0.6234(2) 0.0346(8) Uani 1 1 d . . . H111 H 0.7537 0.1459 0.6773 0.042 Uiso 1 1 calc R . . C112 C 0.6907(3) 0.3128(3) 0.5989(2) 0.0367(8) Uani 1 1 d . . . H112 H 0.6950 0.3633 0.6358 0.044 Uiso 1 1 calc R . . C13A C 0.6393(3) 0.2963(3) 0.46622(18) 0.0235(7) Uani 1 1 d . . . C113 C 0.6503(3) 0.3675(3) 0.52077(19) 0.0294(7) Uani 1 1 d . . . H113 H 0.6293 0.4561 0.5035 0.035 Uiso 1 1 calc R . . C114 C 0.5912(3) 0.3617(3) 0.38174(17) 0.0227(6) Uani 1 1 d . . . H11A H 0.5091 0.3505 0.3773 0.027 Uiso 1 1 calc R . . H11B H 0.5802 0.4526 0.3747 0.027 Uiso 1 1 calc R . . S101 S 0.75594(7) 0.39536(6) 0.26551(4) 0.02026(16) Uani 1 1 d . . . O104 O 0.68759(19) 0.52559(18) 0.23851(12) 0.0261(5) Uani 1 1 d . . . C115 C 0.8750(3) 0.3960(3) 0.32687(17) 0.0217(6) Uani 1 1 d . . . C116 C 0.8868(3) 0.5083(3) 0.33766(19) 0.0281(7) Uani 1 1 d . . . H116 H 0.8277 0.5853 0.3157 0.034 Uiso 1 1 calc R . . C117 C 0.9860(3) 0.5073(3) 0.3810(2) 0.0319(8) Uani 1 1 d . . . H117 H 0.9933 0.5844 0.3891 0.038 Uiso 1 1 calc R . . C118 C 1.1852(3) 0.3964(4) 0.4550(2) 0.0403(9) Uani 1 1 d . . . H11C H 1.2590 0.3738 0.4202 0.060 Uiso 1 1 calc R . . H11D H 1.1950 0.3352 0.5071 0.060 Uiso 1 1 calc R . . H11E H 1.1741 0.4801 0.4654 0.060 Uiso 1 1 calc R . . C18A C 1.0741(3) 0.3966(3) 0.41240(19) 0.0293(7) Uani 1 1 d . . . C119 C 1.0578(3) 0.2847(3) 0.4027(2) 0.0326(8) Uani 1 1 d . . . H119 H 1.1159 0.2075 0.4254 0.039 Uiso 1 1 calc R . . C120 C 0.9590(3) 0.2835(3) 0.36090(19) 0.0291(7) Uani 1 1 d . . . H120 H 0.9488 0.2062 0.3555 0.035 Uiso 1 1 calc R . . C202 C 0.6787(3) 0.5344(3) 0.01714(17) 0.0259(7) Uani 1 1 d . . . C203 C 0.7110(3) 0.6343(3) -0.03664(19) 0.0355(8) Uani 1 1 d . . . H203 H 0.6577 0.7176 -0.0432 0.043 Uiso 1 1 calc R . . C204 C 0.8208(4) 0.6088(4) -0.0792(2) 0.0422(10) Uani 1 1 d . . . H204 H 0.8437 0.6760 -0.1149 0.051 Uiso 1 1 calc R . . C4B C 0.9010(3) 0.4866(4) -0.0721(2) 0.0400(9) Uani 1 1 d . . . C205 C 1.0159(4) 0.4465(5) -0.1126(2) 0.0539(12) Uani 1 1 d . . . H205 H 1.0486 0.5058 -0.1494 0.065 Uiso 1 1 calc R . . C206 C 1.0790(4) 0.3228(5) -0.0984(2) 0.0568(12) Uani 1 1 d . . . H206 H 1.1556 0.2982 -0.1268 0.068 Uiso 1 1 calc R . . C207 C 1.0379(3) 0.2271(4) -0.0437(2) 0.0518(11) Uani 1 1 d . . . H207 H 1.0859 0.1418 -0.0364 0.062 Uiso 1 1 calc R . . C208 C 0.9259(3) 0.2609(4) -0.0012(2) 0.0359(8) Uani 1 1 d . . . C8B C 0.8609(3) 0.3908(3) -0.01730(18) 0.0314(8) Uani 1 1 d . . . C209 C 0.5673(3) 0.5402(3) 0.07021(17) 0.0239(7) Uani 1 1 d . . . N203 N 0.4820(3) 0.6465(2) 0.07075(15) 0.0282(6) Uani 1 1 d . . . C9B C 0.3826(3) 0.6434(3) 0.12335(19) 0.0286(7) Uani 1 1 d . . . C210 C 0.2879(3) 0.7545(3) 0.1265(2) 0.0363(8) Uani 1 1 d . . . H210 H 0.2937 0.8323 0.0940 0.044 Uiso 1 1 calc R . . C211 C 0.1873(4) 0.7497(3) 0.1769(2) 0.0428(10) Uani 1 1 d . . . H211 H 0.1229 0.8249 0.1784 0.051 Uiso 1 1 calc R . . C212 C 0.1766(3) 0.6367(3) 0.2265(2) 0.0377(9) Uani 1 1 d . . . H212 H 0.1050 0.6361 0.2603 0.045 Uiso 1 1 calc R . . C213 C 0.2689(3) 0.5269(3) 0.2265(2) 0.0334(8) Uani 1 1 d . . . H213 H 0.2627 0.4505 0.2608 0.040 Uiso 1 1 calc R . . C14B C 0.3737(3) 0.5296(3) 0.17424(18) 0.0263(7) Uani 1 1 d . . . C214 C 0.4709(3) 0.4207(3) 0.16860(18) 0.0243(7) Uani 1 1 d . . . H214 H 0.4683 0.3428 0.2026 0.029 Uiso 1 1 calc R . . H1S H 0.931(4) 0.031(4) 0.266(3) 0.064(14) Uiso 1 1 d . . . O2S O 0.6001(2) -0.2120(2) 0.68627(16) 0.0375(6) Uani 1 1 d . . . C2S C 0.6590(3) -0.1558(3) 0.7307(2) 0.0416(9) Uani 1 1 d . . . H2S1 H 0.6283 -0.0644 0.7135 0.062 Uiso 1 1 calc R . . H2S2 H 0.7482 -0.1832 0.7202 0.062 Uiso 1 1 calc R . . H2S3 H 0.6414 -0.1807 0.7893 0.062 Uiso 1 1 calc R . . H2S H 0.604(4) -0.179(4) 0.642(2) 0.044(13) Uiso 1 1 d . . . O3S O 1.0143(2) 0.0292(2) 0.17185(17) 0.0514(7) Uani 1 1 d . . . H3S H 0.9691 0.0684 0.1317 0.077 Uiso 1 1 calc R . . C3S C 1.0997(4) 0.0923(4) 0.1782(3) 0.0612(12) Uani 1 1 d . . . H3S1 H 1.0560 0.1755 0.1889 0.092 Uiso 1 1 calc R . . H3S2 H 1.1479 0.1013 0.1269 0.092 Uiso 1 1 calc R . . H3S3 H 1.1552 0.0443 0.2233 0.092 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 0.0336(2) 0.01825(19) 0.0189(2) -0.00385(15) -0.00107(16) -0.01189(16) Cu2 0.0287(2) 0.0232(2) 0.0184(2) -0.00469(15) 0.00079(16) -0.00843(16) N101 0.0230(14) 0.0185(12) 0.0248(14) -0.0033(11) -0.0026(11) -0.0053(11) N102 0.0277(14) 0.0233(13) 0.0178(13) -0.0023(10) -0.0018(11) -0.0093(11) N103 0.0272(14) 0.0186(12) 0.0199(13) -0.0043(10) 0.0011(11) -0.0096(11) O101 0.0423(13) 0.0194(10) 0.0211(11) -0.0048(9) -0.0027(10) -0.0133(10) O103 0.0314(12) 0.0272(11) 0.0185(11) -0.0063(9) 0.0005(9) -0.0133(10) O201 0.0329(13) 0.0407(13) 0.0283(13) -0.0122(11) 0.0027(10) -0.0029(11) N201 0.0322(16) 0.0357(15) 0.0140(13) -0.0053(11) -0.0015(11) -0.0169(13) N202 0.0276(14) 0.0249(13) 0.0174(13) -0.0054(10) -0.0032(11) -0.0116(11) O1S 0.0369(14) 0.0297(13) 0.0430(16) -0.0048(11) -0.0033(12) -0.0084(11) C1S 0.044(3) 0.056(3) 0.087(4) 0.021(3) -0.001(2) -0.003(2) C102 0.0222(17) 0.0175(15) 0.0281(18) -0.0005(13) -0.0015(13) -0.0045(13) C103 0.0232(17) 0.0194(15) 0.0351(19) 0.0000(14) -0.0004(14) -0.0047(13) C104 0.0256(18) 0.0152(15) 0.049(2) -0.0056(14) -0.0045(15) -0.0057(13) C4A 0.0275(17) 0.0157(14) 0.0380(19) -0.0086(14) -0.0064(15) -0.0039(13) C105 0.043(2) 0.0231(17) 0.046(2) -0.0153(16) -0.0068(17) -0.0108(15) C106 0.060(3) 0.0329(19) 0.037(2) -0.0174(16) -0.0106(18) -0.0120(18) C107 0.057(2) 0.0289(18) 0.0256(18) -0.0071(14) -0.0048(16) -0.0135(17) C108 0.0308(18) 0.0219(16) 0.0294(18) -0.0094(13) -0.0040(14) -0.0065(14) C8A 0.0224(16) 0.0191(15) 0.0259(17) -0.0068(13) -0.0044(13) -0.0023(13) C109 0.0240(17) 0.0236(16) 0.0234(17) 0.0003(13) -0.0030(13) -0.0052(13) O102 0.0383(14) 0.0284(12) 0.0250(13) 0.0029(10) -0.0009(10) -0.0110(10) C9A 0.0220(16) 0.0327(17) 0.0200(16) -0.0078(13) 0.0008(13) -0.0098(14) C110 0.0304(18) 0.0336(18) 0.0240(17) -0.0014(14) -0.0031(14) -0.0082(15) C111 0.0328(19) 0.051(2) 0.0207(17) -0.0083(15) -0.0049(14) -0.0112(17) C112 0.038(2) 0.051(2) 0.0288(19) -0.0176(17) -0.0034(16) -0.0161(18) C13A 0.0211(16) 0.0283(16) 0.0234(17) -0.0079(13) 0.0004(13) -0.0090(13) C113 0.0294(18) 0.0335(18) 0.0294(19) -0.0109(14) 0.0011(14) -0.0123(15) C114 0.0235(16) 0.0223(15) 0.0233(16) -0.0050(13) 0.0014(13) -0.0083(13) S101 0.0269(4) 0.0178(4) 0.0178(4) -0.0024(3) -0.0029(3) -0.0092(3) O104 0.0342(13) 0.0193(10) 0.0254(12) -0.0015(9) -0.0059(10) -0.0094(9) C115 0.0245(16) 0.0245(16) 0.0180(15) -0.0052(12) 0.0012(13) -0.0100(13) C116 0.0300(18) 0.0248(16) 0.0294(18) -0.0088(14) -0.0031(14) -0.0048(14) C117 0.0354(19) 0.0301(18) 0.0354(19) -0.0120(15) -0.0046(16) -0.0121(16) C118 0.033(2) 0.051(2) 0.041(2) -0.0179(18) -0.0058(17) -0.0112(17) C18A 0.0299(18) 0.0397(19) 0.0224(17) -0.0128(14) 0.0002(14) -0.0117(16) C119 0.0340(19) 0.0271(17) 0.0340(19) -0.0043(15) -0.0084(15) -0.0042(15) C120 0.0352(19) 0.0229(16) 0.0304(18) -0.0057(14) -0.0061(15) -0.0085(15) C202 0.0394(19) 0.0303(17) 0.0139(15) -0.0005(13) -0.0089(14) -0.0194(15) C203 0.050(2) 0.0383(19) 0.0250(18) -0.0008(15) -0.0080(17) -0.0257(18) C204 0.059(3) 0.056(2) 0.0235(19) 0.0026(17) -0.0081(18) -0.041(2) C4B 0.040(2) 0.073(3) 0.0187(18) -0.0076(17) -0.0019(16) -0.036(2) C205 0.046(3) 0.107(4) 0.021(2) -0.009(2) 0.0037(18) -0.044(3) C206 0.032(2) 0.112(4) 0.028(2) -0.016(2) 0.0030(18) -0.024(3) C207 0.031(2) 0.089(3) 0.032(2) -0.020(2) -0.0021(17) -0.008(2) C208 0.0290(19) 0.060(2) 0.0205(18) -0.0136(17) -0.0012(15) -0.0121(18) C8B 0.0314(19) 0.053(2) 0.0165(16) -0.0084(15) -0.0022(14) -0.0212(17) C209 0.0352(18) 0.0234(16) 0.0172(15) -0.0050(12) -0.0078(13) -0.0119(14) N203 0.0421(17) 0.0244(14) 0.0212(14) -0.0046(11) -0.0100(12) -0.0114(13) C9B 0.0357(19) 0.0298(17) 0.0221(17) -0.0103(14) -0.0091(15) -0.0062(15) C210 0.049(2) 0.0305(18) 0.0287(19) -0.0094(15) -0.0107(17) -0.0046(17) C211 0.046(2) 0.041(2) 0.039(2) -0.0222(18) -0.0152(19) 0.0050(18) C212 0.034(2) 0.051(2) 0.030(2) -0.0213(17) -0.0033(16) -0.0048(17) C213 0.0325(19) 0.044(2) 0.0265(18) -0.0144(15) -0.0046(15) -0.0086(16) C14B 0.0299(18) 0.0324(17) 0.0207(16) -0.0100(13) -0.0069(14) -0.0098(15) C214 0.0292(18) 0.0267(16) 0.0200(16) -0.0061(13) -0.0065(14) -0.0100(14) O2S 0.0462(16) 0.0380(14) 0.0254(14) 0.0035(12) -0.0020(12) -0.0151(12) C2S 0.041(2) 0.049(2) 0.031(2) 0.0012(17) -0.0035(17) -0.0140(18) O3S 0.0462(17) 0.0400(15) 0.0598(19) -0.0052(13) -0.0069(14) -0.0027(13) C3S 0.074(3) 0.046(2) 0.065(3) 0.004(2) -0.021(2) -0.024(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 N101 1.902(2) . ? Cu1 N103 1.908(2) . ? Cu1 N102 1.998(2) . ? Cu1 O101 2.145(2) . ? Cu1 O1S 2.325(2) . ? Cu2 O101 1.909(2) . ? Cu2 N201 1.915(3) . ? Cu2 O201 2.000(2) . ? Cu2 N202 2.058(3) . ? Cu2 O103 2.2929(19) . ? N101 C102 1.315(4) . ? N101 C8A 1.348(4) . ? N102 C109 1.343(4) . ? N102 C9A 1.415(4) . ? N103 C114 1.480(4) . ? N103 S101 1.567(2) . ? O101 C108 1.348(3) . ? O103 S101 1.461(2) . ? O201 C208 1.336(4) . ? N201 C202 1.323(4) . ? N201 C8B 1.345(4) . ? N202 C214 1.314(4) . ? N202 C209 1.390(4) . ? O1S C1S 1.422(5) . ? O1S H1S 0.91(4) . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? C102 C103 1.413(4) . ? C102 C109 1.521(4) . ? C103 C104 1.372(4) . ? C103 H103 0.9500 . ? C104 C4A 1.412(5) . ? C104 H104 0.9500 . ? C4A C8A 1.411(4) . ? C4A C105 1.417(4) . ? C105 C106 1.360(5) . ? C105 H105 0.9500 . ? C106 C107 1.429(5) . ? C106 H106 0.9500 . ? C107 C108 1.372(4) . ? C107 H107 0.9500 . ? C108 C8A 1.423(4) . ? C109 O102 1.242(4) . ? C9A C110 1.398(4) . ? C9A C13A 1.419(4) . ? C110 C111 1.389(4) . ? C110 H110 0.9500 . ? C111 C112 1.377(5) . ? C111 H111 0.9500 . ? C112 C113 1.372(5) . ? C112 H112 0.9500 . ? C13A C113 1.390(4) . ? C13A C114 1.510(4) . ? C113 H113 0.9500 . ? C114 H11A 0.9900 . ? C114 H11B 0.9900 . ? S101 O104 1.445(2) . ? S101 C115 1.776(3) . ? C115 C116 1.383(4) . ? C115 C120 1.386(4) . ? C116 C117 1.392(4) . ? C116 H116 0.9500 . ? C117 C18A 1.384(4) . ? C117 H117 0.9500 . ? C118 C18A 1.506(4) . ? C118 H11C 0.9800 . ? C118 H11D 0.9800 . ? C118 H11E 0.9800 . ? C18A C119 1.393(4) . ? C119 C120 1.382(4) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C202 C203 1.408(4) . ? C202 C209 1.474(4) . ? C203 C204 1.367(5) . ? C203 H203 0.9500 . ? C204 C4B 1.404(5) . ? C204 H204 0.9500 . ? C4B C205 1.413(5) . ? C4B C8B 1.424(5) . ? C205 C206 1.357(6) . ? C205 H205 0.9500 . ? C206 C207 1.427(6) . ? C206 H206 0.9500 . ? C207 C208 1.394(5) . ? C207 H207 0.9500 . ? C208 C8B 1.421(5) . ? C209 N203 1.308(4) . ? N203 C9B 1.374(4) . ? C9B C210 1.405(4) . ? C9B C14B 1.412(4) . ? C210 C211 1.367(5) . ? C210 H210 0.9500 . ? C211 C212 1.403(5) . ? C211 H211 0.9500 . ? C212 C213 1.372(5) . ? C212 H212 0.9500 . ? C213 C14B 1.418(5) . ? C213 H213 0.9500 . ? C14B C214 1.410(4) . ? C214 H214 0.9500 . ? O2S C2S 1.408(4) . ? O2S H2S 0.76(4) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? O3S C3S 1.397(5) . ? O3S H3S 0.8400 . ? C3S H3S1 0.9800 . ? C3S H3S2 0.9800 . ? C3S H3S3 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 N101 Cu1 N103 163.17(10) . . ? N101 Cu1 N102 81.50(10) . . ? N103 Cu1 N102 95.81(10) . . ? N101 Cu1 O101 79.20(9) . . ? N103 Cu1 O101 100.99(9) . . ? N102 Cu1 O101 159.84(9) . . ? N101 Cu1 O1S 89.58(9) . . ? N103 Cu1 O1S 107.23(9) . . ? N102 Cu1 O1S 94.69(10) . . ? O101 Cu1 O1S 90.93(9) . . ? O101 Cu2 N201 175.94(10) . . ? O101 Cu2 O201 101.65(9) . . ? N201 Cu2 O201 82.28(11) . . ? O101 Cu2 N202 97.20(10) . . ? N201 Cu2 N202 78.77(11) . . ? O201 Cu2 N202 159.38(10) . . ? O101 Cu2 O103 89.90(8) . . ? N201 Cu2 O103 90.64(9) . . ? O201 Cu2 O103 96.88(8) . . ? N202 Cu2 O103 91.40(8) . . ? C102 N101 C8A 122.8(3) . . ? C102 N101 Cu1 118.0(2) . . ? C8A N101 Cu1 119.1(2) . . ? C109 N102 C9A 122.2(3) . . ? C109 N102 Cu1 114.70(19) . . ? C9A N102 Cu1 122.66(19) . . ? C114 N103 S101 118.97(18) . . ? C114 N103 Cu1 112.67(17) . . ? S101 N103 Cu1 127.20(14) . . ? C108 O101 Cu2 126.85(19) . . ? C108 O101 Cu1 110.52(18) . . ? Cu2 O101 Cu1 122.49(9) . . ? S101 O103 Cu2 124.20(12) . . ? C208 O201 Cu2 110.7(2) . . ? C202 N201 C8B 122.7(3) . . ? C202 N201 Cu2 121.8(2) . . ? C8B N201 Cu2 115.1(2) . . ? C214 N202 C209 117.6(3) . . ? C214 N202 Cu2 128.6(2) . . ? C209 N202 Cu2 113.5(2) . . ? C1S O1S Cu1 120.2(2) . . ? C1S O1S H1S 107(3) . . ? Cu1 O1S H1S 114(3) . . ? 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 . . ? N101 C102 C103 119.8(3) . . ? N101 C102 C109 113.8(2) . . ? C103 C102 C109 126.4(3) . . ? C104 C103 C102 118.9(3) . . ? C104 C103 H103 120.6 . . ? C102 C103 H103 120.6 . . ? C103 C104 C4A 121.4(3) . . ? C103 C104 H104 119.3 . . ? C4A C104 H104 119.3 . . ? C8A C4A C104 116.1(3) . . ? C8A C4A C105 117.0(3) . . ? C104 C4A C105 127.0(3) . . ? C106 C105 C4A 119.4(3) . . ? C106 C105 H105 120.3 . . ? C4A C105 H105 120.3 . . ? C105 C106 C107 123.3(3) . . ? C105 C106 H106 118.3 . . ? C107 C106 H106 118.3 . . ? C108 C107 C106 119.0(3) . . ? C108 C107 H107 120.5 . . ? C106 C107 H107 120.5 . . ? O101 C108 C107 126.5(3) . . ? O101 C108 C8A 115.8(3) . . ? C107 C108 C8A 117.7(3) . . ? N101 C8A C4A 121.1(3) . . ? N101 C8A C108 115.3(2) . . ? C4A C8A C108 123.6(3) . . ? O102 C109 N102 130.0(3) . . ? O102 C109 C102 118.5(3) . . ? N102 C109 C102 111.5(3) . . ? C110 C9A N102 123.5(3) . . ? C110 C9A C13A 118.1(3) . . ? N102 C9A C13A 118.4(3) . . ? C111 C110 C9A 120.8(3) . . ? C111 C110 H110 119.6 . . ? C9A C110 H110 119.6 . . ? C112 C111 C110 120.6(3) . . ? C112 C111 H111 119.7 . . ? C110 C111 H111 119.7 . . ? C113 C112 C111 119.4(3) . . ? C113 C112 H112 120.3 . . ? C111 C112 H112 120.3 . . ? C113 C13A C9A 119.4(3) . . ? C113 C13A C114 119.3(3) . . ? C9A C13A C114 121.3(2) . . ? C112 C113 C13A 121.6(3) . . ? C112 C113 H113 119.2 . . ? C13A C113 H113 119.2 . . ? N103 C114 C13A 113.6(2) . . ? N103 C114 H11A 108.9 . . ? C13A C114 H11A 108.9 . . ? N103 C114 H11B 108.9 . . ? C13A C114 H11B 108.9 . . ? H11A C114 H11B 107.7 . . ? O104 S101 O103 116.45(12) . . ? O104 S101 N103 112.48(13) . . ? O103 S101 N103 106.17(12) . . ? O104 S101 C115 105.42(13) . . ? O103 S101 C115 104.86(13) . . ? N103 S101 C115 111.24(13) . . ? C116 C115 C120 120.4(3) . . ? C116 C115 S101 120.2(2) . . ? C120 C115 S101 119.4(2) . . ? C115 C116 C117 119.3(3) . . ? C115 C116 H116 120.4 . . ? C117 C116 H116 120.4 . . ? C18A C117 C116 121.4(3) . . ? C18A C117 H117 119.3 . . ? C116 C117 H117 119.3 . . ? C18A C118 H11C 109.5 . . ? C18A C118 H11D 109.5 . . ? H11C C118 H11D 109.5 . . ? C18A C118 H11E 109.5 . . ? H11C C118 H11E 109.5 . . ? H11D C118 H11E 109.5 . . ? C117 C18A C119 118.0(3) . . ? C117 C18A C118 121.3(3) . . ? C119 C18A C118 120.7(3) . . ? C120 C119 C18A 121.5(3) . . ? C120 C119 H119 119.2 . . ? C18A C119 H119 119.2 . . ? C119 C120 C115 119.3(3) . . ? C119 C120 H120 120.3 . . ? C115 C120 H120 120.3 . . ? N201 C202 C203 120.0(3) . . ? N201 C202 C209 112.2(3) . . ? C203 C202 C209 127.8(3) . . ? C204 C203 C202 118.4(3) . . ? C204 C203 H203 120.8 . . ? C202 C203 H203 120.8 . . ? C203 C204 C4B 122.3(3) . . ? C203 C204 H204 118.8 . . ? C4B C204 H204 118.8 . . ? C204 C4B C205 128.5(4) . . ? C204 C4B C8B 115.7(3) . . ? C205 C4B C8B 115.8(4) . . ? C206 C205 C4B 119.6(4) . . ? C206 C205 H205 120.2 . . ? C4B C205 H205 120.2 . . ? C205 C206 C207 124.3(4) . . ? C205 C206 H206 117.9 . . ? C207 C206 H206 117.9 . . ? C208 C207 C206 118.9(4) . . ? C208 C207 H207 120.6 . . ? C206 C207 H207 120.6 . . ? O201 C208 C207 126.8(4) . . ? O201 C208 C8B 117.3(3) . . ? C207 C208 C8B 115.9(4) . . ? N201 C8B C208 113.8(3) . . ? N201 C8B C4B 120.7(3) . . ? C208 C8B C4B 125.5(3) . . ? N203 C209 N202 125.5(3) . . ? N203 C209 C202 121.2(3) . . ? N202 C209 C202 113.3(3) . . ? C209 N203 C9B 117.2(3) . . ? N203 C9B C210 119.8(3) . . ? N203 C9B C14B 121.0(3) . . ? C210 C9B C14B 119.3(3) . . ? C211 C210 C9B 119.3(3) . . ? C211 C210 H210 120.3 . . ? C9B C210 H210 120.3 . . ? C210 C211 C212 121.7(3) . . ? C210 C211 H211 119.1 . . ? C212 C211 H211 119.1 . . ? C213 C212 C211 120.4(3) . . ? C213 C212 H212 119.8 . . ? C211 C212 H212 119.8 . . ? C212 C213 C14B 118.8(3) . . ? C212 C213 H213 120.6 . . ? C14B C213 H213 120.6 . . ? C214 C14B C9B 117.1(3) . . ? C214 C14B C213 122.5(3) . . ? C9B C14B C213 120.4(3) . . ? N202 C214 C14B 121.6(3) . . ? N202 C214 H214 119.2 . . ? C14B C214 H214 119.2 . . ? C2S O2S H2S 105(3) . . ? 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 109.5 . . ? 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 . . ? 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 N103 Cu1 N101 C102 -84.7(4) . . . . ? N102 Cu1 N101 C102 -2.8(2) . . . . ? O101 Cu1 N101 C102 -176.9(2) . . . . ? O1S Cu1 N101 C102 92.0(2) . . . . ? N103 Cu1 N101 C8A 92.2(4) . . . . ? N102 Cu1 N101 C8A 174.1(2) . . . . ? O101 Cu1 N101 C8A -0.1(2) . . . . ? O1S Cu1 N101 C8A -91.1(2) . . . . ? N101 Cu1 N102 C109 6.6(2) . . . . ? N103 Cu1 N102 C109 169.8(2) . . . . ? O101 Cu1 N102 C109 23.4(4) . . . . ? O1S Cu1 N102 C109 -82.3(2) . . . . ? N101 Cu1 N102 C9A 179.1(2) . . . . ? N103 Cu1 N102 C9A -17.6(2) . . . . ? O101 Cu1 N102 C9A -164.0(2) . . . . ? O1S Cu1 N102 C9A 90.3(2) . . . . ? N101 Cu1 N103 C114 50.3(4) . . . . ? N102 Cu1 N103 C114 -29.5(2) . . . . ? O101 Cu1 N103 C114 139.27(18) . . . . ? O1S Cu1 N103 C114 -126.28(19) . . . . ? N101 Cu1 N103 S101 -142.3(3) . . . . ? N102 Cu1 N103 S101 137.92(17) . . . . ? O101 Cu1 N103 S101 -53.27(18) . . . . ? O1S Cu1 N103 S101 41.2(2) . . . . ? O201 Cu2 O101 C108 -60.7(2) . . . . ? N202 Cu2 O101 C108 110.9(2) . . . . ? O103 Cu2 O101 C108 -157.7(2) . . . . ? O201 Cu2 O101 Cu1 114.57(12) . . . . ? N202 Cu2 O101 Cu1 -73.84(13) . . . . ? O103 Cu2 O101 Cu1 17.56(12) . . . . ? N101 Cu1 O101 C108 0.67(19) . . . . ? N103 Cu1 O101 C108 -162.19(19) . . . . ? N102 Cu1 O101 C108 -16.3(4) . . . . ? O1S Cu1 O101 C108 90.06(19) . . . . ? N101 Cu1 O101 Cu2 -175.29(14) . . . . ? N103 Cu1 O101 Cu2 21.86(15) . . . . ? N102 Cu1 O101 Cu2 167.8(2) . . . . ? O1S Cu1 O101 Cu2 -85.90(13) . . . . ? O101 Cu2 O103 S101 -73.92(15) . . . . ? N201 Cu2 O103 S101 102.06(15) . . . . ? O201 Cu2 O103 S101 -175.64(14) . . . . ? N202 Cu2 O103 S101 23.28(15) . . . . ? O101 Cu2 O201 C208 -173.69(19) . . . . ? N201 Cu2 O201 C208 7.4(2) . . . . ? N202 Cu2 O201 C208 30.7(4) . . . . ? O103 Cu2 O201 C208 -82.4(2) . . . . ? O201 Cu2 N201 C202 178.4(2) . . . . ? N202 Cu2 N201 C202 6.6(2) . . . . ? O103 Cu2 N201 C202 -84.7(2) . . . . ? O201 Cu2 N201 C8B -8.1(2) . . . . ? N202 Cu2 N201 C8B -179.9(2) . . . . ? O103 Cu2 N201 C8B 88.8(2) . . . . ? O101 Cu2 N202 C214 1.5(2) . . . . ? N201 Cu2 N202 C214 -178.9(2) . . . . ? O201 Cu2 N202 C214 157.5(2) . . . . ? O103 Cu2 N202 C214 -88.5(2) . . . . ? O101 Cu2 N202 C209 175.19(18) . . . . ? N201 Cu2 N202 C209 -5.27(18) . . . . ? O201 Cu2 N202 C209 -28.8(4) . . . . ? O103 Cu2 N202 C209 85.11(18) . . . . ? N101 Cu1 O1S C1S -40.5(3) . . . . ? N103 Cu1 O1S C1S 138.5(3) . . . . ? N102 Cu1 O1S C1S 40.9(3) . . . . ? O101 Cu1 O1S C1S -119.7(3) . . . . ? C8A N101 C102 C103 2.3(4) . . . . ? Cu1 N101 C102 C103 179.0(2) . . . . ? C8A N101 C102 C109 -177.8(3) . . . . ? Cu1 N101 C102 C109 -1.1(3) . . . . ? N101 C102 C103 C104 -0.9(4) . . . . ? C109 C102 C103 C104 179.3(3) . . . . ? C102 C103 C104 C4A -1.5(5) . . . . ? C103 C104 C4A C8A 2.3(4) . . . . ? C103 C104 C4A C105 -176.9(3) . . . . ? C8A C4A C105 C106 -1.8(5) . . . . ? C104 C4A C105 C106 177.4(3) . . . . ? C4A C105 C106 C107 1.6(6) . . . . ? C105 C106 C107 C108 -0.5(6) . . . . ? Cu2 O101 C108 C107 -7.0(5) . . . . ? Cu1 O101 C108 C107 177.3(3) . . . . ? Cu2 O101 C108 C8A 174.6(2) . . . . ? Cu1 O101 C108 C8A -1.1(3) . . . . ? C106 C107 C108 O101 -178.7(3) . . . . ? C106 C107 C108 C8A -0.3(5) . . . . ? C102 N101 C8A C4A -1.3(4) . . . . ? Cu1 N101 C8A C4A -178.0(2) . . . . ? C102 N101 C8A C108 176.2(3) . . . . ? Cu1 N101 C8A C108 -0.5(3) . . . . ? C104 C4A C8A N101 -1.0(4) . . . . ? C105 C4A C8A N101 178.3(3) . . . . ? C104 C4A C8A C108 -178.3(3) . . . . ? C105 C4A C8A C108 1.0(5) . . . . ? O101 C108 C8A N101 1.1(4) . . . . ? C107 C108 C8A N101 -177.4(3) . . . . ? O101 C108 C8A C4A 178.6(3) . . . . ? C107 C108 C8A C4A 0.0(5) . . . . ? C9A N102 C109 O102 -0.8(5) . . . . ? Cu1 N102 C109 O102 171.8(3) . . . . ? C9A N102 C109 C102 178.8(2) . . . . ? Cu1 N102 C109 C102 -8.6(3) . . . . ? N101 C102 C109 O102 -173.9(3) . . . . ? C103 C102 C109 O102 6.0(5) . . . . ? N101 C102 C109 N102 6.4(4) . . . . ? C103 C102 C109 N102 -173.7(3) . . . . ? C109 N102 C9A C110 26.9(4) . . . . ? Cu1 N102 C9A C110 -145.1(3) . . . . ? C109 N102 C9A C13A -154.1(3) . . . . ? Cu1 N102 C9A C13A 33.9(4) . . . . ? N102 C9A C110 C111 -177.9(3) . . . . ? C13A C9A C110 C111 3.1(5) . . . . ? C9A C110 C111 C112 -2.0(5) . . . . ? C110 C111 C112 C113 -0.6(5) . . . . ? C110 C9A C13A C113 -1.7(4) . . . . ? N102 C9A C13A C113 179.3(3) . . . . ? C110 C9A C13A C114 179.1(3) . . . . ? N102 C9A C13A C114 0.0(4) . . . . ? C111 C112 C113 C13A 2.0(5) . . . . ? C9A C13A C113 C112 -0.9(5) . . . . ? C114 C13A C113 C112 178.4(3) . . . . ? S101 N103 C114 C13A -103.2(3) . . . . ? Cu1 N103 C114 C13A 65.4(3) . . . . ? C113 C13A C114 N103 126.8(3) . . . . ? C9A C13A C114 N103 -54.0(4) . . . . ? Cu2 O103 S101 O104 -68.05(17) . . . . ? Cu2 O103 S101 N103 58.03(16) . . . . ? Cu2 O103 S101 C115 175.89(13) . . . . ? C114 N103 S101 O104 -48.5(2) . . . . ? Cu1 N103 S101 O104 144.78(16) . . . . ? C114 N103 S101 O103 -176.9(2) . . . . ? Cu1 N103 S101 O103 16.3(2) . . . . ? C114 N103 S101 C115 69.5(2) . . . . ? Cu1 N103 S101 C115 -97.21(19) . . . . ? O104 S101 C115 C116 -1.4(3) . . . . ? O103 S101 C115 C116 122.1(2) . . . . ? N103 S101 C115 C116 -123.6(2) . . . . ? O104 S101 C115 C120 -178.7(2) . . . . ? O103 S101 C115 C120 -55.3(3) . . . . ? N103 S101 C115 C120 59.1(3) . . . . ? C120 C115 C116 C117 1.9(5) . . . . ? S101 C115 C116 C117 -175.3(2) . . . . ? C115 C116 C117 C18A 1.0(5) . . . . ? C116 C117 C18A C119 -2.9(5) . . . . ? C116 C117 C18A C118 176.4(3) . . . . ? C117 C18A C119 C120 2.0(5) . . . . ? C118 C18A C119 C120 -177.3(3) . . . . ? C18A C119 C120 C115 0.9(5) . . . . ? C116 C115 C120 C119 -2.8(5) . . . . ? S101 C115 C120 C119 174.5(2) . . . . ? C8B N201 C202 C203 0.4(4) . . . . ? Cu2 N201 C202 C203 173.4(2) . . . . ? C8B N201 C202 C209 -179.3(2) . . . . ? Cu2 N201 C202 C209 -6.3(3) . . . . ? N201 C202 C203 C204 -1.1(4) . . . . ? C209 C202 C203 C204 178.5(3) . . . . ? C202 C203 C204 C4B 1.0(5) . . . . ? C203 C204 C4B C205 179.4(3) . . . . ? C203 C204 C4B C8B -0.2(5) . . . . ? C204 C4B C205 C206 -178.7(4) . . . . ? C8B C4B C205 C206 0.8(5) . . . . ? C4B C205 C206 C207 -0.6(6) . . . . ? C205 C206 C207 C208 -0.2(6) . . . . ? Cu2 O201 C208 C207 174.2(3) . . . . ? Cu2 O201 C208 C8B -5.7(3) . . . . ? C206 C207 C208 O201 -179.2(3) . . . . ? C206 C207 C208 C8B 0.6(5) . . . . ? C202 N201 C8B C208 -179.4(3) . . . . ? Cu2 N201 C8B C208 7.2(3) . . . . ? C202 N201 C8B C4B 0.4(4) . . . . ? Cu2 N201 C8B C4B -173.0(2) . . . . ? O201 C208 C8B N201 -0.7(4) . . . . ? C207 C208 C8B N201 179.4(3) . . . . ? O201 C208 C8B C4B 179.5(3) . . . . ? C207 C208 C8B C4B -0.3(5) . . . . ? C204 C4B C8B N201 -0.5(4) . . . . ? C205 C4B C8B N201 179.9(3) . . . . ? C204 C4B C8B C208 179.2(3) . . . . ? C205 C4B C8B C208 -0.4(5) . . . . ? C214 N202 C209 N203 -1.6(4) . . . . ? Cu2 N202 C209 N203 -176.0(2) . . . . ? C214 N202 C209 C202 178.1(2) . . . . ? Cu2 N202 C209 C202 3.7(3) . . . . ? N201 C202 C209 N203 -179.2(3) . . . . ? C203 C202 C209 N203 1.2(4) . . . . ? N201 C202 C209 N202 1.2(3) . . . . ? C203 C202 C209 N202 -178.5(3) . . . . ? N202 C209 N203 C9B 0.9(4) . . . . ? C202 C209 N203 C9B -178.7(2) . . . . ? C209 N203 C9B C210 -179.8(3) . . . . ? C209 N203 C9B C14B -0.2(4) . . . . ? N203 C9B C210 C211 177.7(3) . . . . ? C14B C9B C210 C211 -2.0(4) . . . . ? C9B C210 C211 C212 0.8(5) . . . . ? C210 C211 C212 C213 0.9(5) . . . . ? C211 C212 C213 C14B -1.3(5) . . . . ? N203 C9B C14B C214 0.2(4) . . . . ? C210 C9B C14B C214 179.8(3) . . . . ? N203 C9B C14B C213 -178.1(3) . . . . ? C210 C9B C14B C213 1.5(4) . . . . ? C212 C213 C14B C214 -178.1(3) . . . . ? C212 C213 C14B C9B 0.1(4) . . . . ? C209 N202 C214 C14B 1.5(4) . . . . ? Cu2 N202 C214 C14B 174.91(19) . . . . ? C9B C14B C214 N202 -0.9(4) . . . . ? C213 C14B C214 N202 177.4(3) . . . . ? 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 O1S H1S O3S 0.91(4) 1.77(5) 2.674(4) 173(4) . O2S H2S O102 0.76(4) 2.01(4) 2.759(3) 171(4) . O3S H3S O201 0.84 1.81 2.632(3) 166.7 . _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.962 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.074 data_Zn(HL)2 _database_code_depnum_ccdc_archive 'CCDC 860096' #TrackingRef '- Zn(HLring)2_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H40 N6 O6 S2 Zn, 2(C H4 O), 0.5 (H2 O)' _chemical_formula_sum 'C50 H49 N6 O8.50 S2 Zn' _chemical_formula_weight 998.43 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/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 26.385(4) _cell_length_b 10.0122(13) _cell_length_c 17.570(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.269(2) _cell_angle_gamma 90.00 _cell_volume 4628.6(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4083 _cell_measurement_theta_min 2.322 _cell_measurement_theta_max 26.2755 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 0.685 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7895 _exptl_absorpt_correction_T_max 0.9536 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 CCD SMART1000' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37386 _diffrn_reflns_av_R_equivalents 0.0565 _diffrn_reflns_av_sigmaI/netI 0.0623 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 0.77 _diffrn_reflns_theta_max 26.02 _reflns_number_total 9114 _reflns_number_gt 6243 _reflns_threshold_expression >2\s(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction ? _computing_structure_solution 'SIR-2004 (Burla,2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0640P)^2^+3.4476P] 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 9114 _refine_ls_number_parameters 630 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.1363 _refine_ls_wR_factor_gt 0.1183 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _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 0.256896(14) 0.18013(4) 0.87680(2) 0.01568(11) Uani 1 1 d . . . O101 O 0.20196(8) 0.3074(2) 0.90083(12) 0.0184(5) Uani 1 1 d . . . O201 O 0.31734(8) 0.2861(2) 0.85124(13) 0.0184(5) Uani 1 1 d . . . N101 N 0.25487(10) 0.1296(3) 0.98873(15) 0.0158(6) Uani 1 1 d . . . N201 N 0.25592(10) 0.1219(3) 0.76557(15) 0.0146(6) Uani 1 1 d . . . C102 C 0.28227(12) 0.0427(3) 1.03082(18) 0.0175(7) Uani 1 1 d . . . C103 C 0.27106(13) 0.0108(3) 1.10618(19) 0.0216(8) Uani 1 1 d . . . H103 H 0.2916 -0.0514 1.1354 0.026 Uiso 1 1 calc R . . C104 C 0.23059(13) 0.0701(3) 1.13670(19) 0.0224(8) Uani 1 1 d . . . H104 H 0.2228 0.0485 1.1872 0.027 Uiso 1 1 calc R . . C4A C 0.20025(12) 0.1635(3) 1.09338(18) 0.0185(7) Uani 1 1 d . . . C105 C 0.15714(13) 0.2260(3) 1.1187(2) 0.0220(8) Uani 1 1 d . . . H105 H 0.1471 0.2092 1.1686 0.026 Uiso 1 1 calc R . . C106 C 0.12964(13) 0.3112(3) 1.0710(2) 0.0228(8) Uani 1 1 d . . . H106 H 0.1001 0.3523 1.0881 0.027 Uiso 1 1 calc R . . C107 C 0.14393(13) 0.3396(3) 0.99733(19) 0.0202(7) Uani 1 1 d . . . H107 H 0.1237 0.3989 0.9656 0.024 Uiso 1 1 calc R . . C108 C 0.18679(12) 0.2831(3) 0.96995(18) 0.0171(7) Uani 1 1 d . . . C8A C 0.21475(12) 0.1914(3) 1.01883(18) 0.0153(7) Uani 1 1 d . . . C109 C 0.32962(13) -0.0148(3) 0.99858(18) 0.0167(7) Uani 1 1 d . . . H109 H 0.3592 0.0411 1.0181 0.020 Uiso 1 1 calc R . . N102 N 0.32693(11) -0.0098(3) 0.91449(15) 0.0168(6) Uani 1 1 d . . . C9A C 0.32396(12) -0.1310(3) 0.87302(18) 0.0166(7) Uani 1 1 d . . . C110 C 0.33706(12) -0.1331(4) 0.79756(18) 0.0201(7) Uani 1 1 d . . . H110 H 0.3478 -0.0533 0.7743 0.024 Uiso 1 1 calc R . . C111 C 0.33444(13) -0.2513(4) 0.7565(2) 0.0255(8) Uani 1 1 d . . . H111 H 0.3434 -0.2522 0.7051 0.031 Uiso 1 1 calc R . . C112 C 0.31877(14) -0.3685(4) 0.7899(2) 0.0261(8) Uani 1 1 d . . . H112 H 0.3163 -0.4490 0.7613 0.031 Uiso 1 1 calc R . . C113 C 0.30686(13) -0.3669(4) 0.8654(2) 0.0241(8) Uani 1 1 d . . . H113 H 0.2969 -0.4473 0.8888 0.029 Uiso 1 1 calc R . . C13A C 0.30927(12) -0.2496(3) 0.90704(19) 0.0189(7) Uani 1 1 d . . . C114 C 0.30199(13) -0.2465(3) 0.99097(19) 0.0222(8) Uani 1 1 d . . . H11A H 0.2666 -0.2203 0.9991 0.027 Uiso 1 1 calc R . . H11B H 0.3081 -0.3364 1.0131 0.027 Uiso 1 1 calc R . . N103 N 0.33768(10) -0.1498(3) 1.02920(15) 0.0182(6) Uani 1 1 d . . . S101 S 0.39682(3) -0.19703(9) 1.05171(5) 0.0234(2) Uani 1 1 d . . . O102 O 0.39326(10) -0.3317(3) 1.07793(15) 0.0336(7) Uani 1 1 d . . . O103 O 0.41853(9) -0.0951(3) 1.10080(14) 0.0293(6) Uani 1 1 d . . . C115 C 0.42887(13) -0.1972(4) 0.9677(2) 0.0237(8) Uani 1 1 d . . . C116 C 0.44936(13) -0.0791(4) 0.9427(2) 0.0264(8) Uani 1 1 d . . . H116 H 0.4493 -0.0008 0.9733 0.032 Uiso 1 1 calc R . . C117 C 0.47002(14) -0.0768(4) 0.8724(2) 0.0326(9) Uani 1 1 d . . . H117 H 0.4844 0.0038 0.8552 0.039 Uiso 1 1 calc R . . C18A C 0.47021(13) -0.1897(4) 0.8265(2) 0.0336(10) Uani 1 1 d . . . C118 C 0.48876(17) -0.1843(5) 0.7479(3) 0.0529(13) Uani 1 1 d . . . H11C H 0.4596 -0.1809 0.7099 0.079 Uiso 1 1 calc R . . H11D H 0.5091 -0.2641 0.7392 0.079 Uiso 1 1 calc R . . H11E H 0.5097 -0.1044 0.7431 0.079 Uiso 1 1 calc R . . C119 C 0.45131(14) -0.3082(4) 0.8547(2) 0.0357(10) Uani 1 1 d . . . H119 H 0.4529 -0.3875 0.8254 0.043 Uiso 1 1 calc R . . C120 C 0.43036(14) -0.3131(4) 0.9242(2) 0.0302(9) Uani 1 1 d . . . H120 H 0.4171 -0.3946 0.9422 0.036 Uiso 1 1 calc R . . C202 C 0.22525(12) 0.0404(3) 0.72480(17) 0.0143(7) Uani 1 1 d . . . C203 C 0.23423(13) 0.0043(3) 0.64892(19) 0.0195(7) Uani 1 1 d . . . H203 H 0.2121 -0.0563 0.6212 0.023 Uiso 1 1 calc R . . C204 C 0.27491(13) 0.0574(3) 0.61632(19) 0.0196(7) Uani 1 1 d . . . H204 H 0.2807 0.0351 0.5651 0.023 Uiso 1 1 calc R . . C4B C 0.30856(12) 0.1451(3) 0.65742(19) 0.0182(7) Uani 1 1 d . . . C205 C 0.35117(13) 0.2043(3) 0.6276(2) 0.0223(8) Uani 1 1 d . . . H205 H 0.3590 0.1864 0.5767 0.027 Uiso 1 1 calc R . . C206 C 0.38122(13) 0.2880(4) 0.6730(2) 0.0234(8) Uani 1 1 d . . . H206 H 0.4100 0.3278 0.6528 0.028 Uiso 1 1 calc R . . C207 C 0.37074(13) 0.3166(3) 0.7480(2) 0.0227(8) Uani 1 1 d . . . H207 H 0.3927 0.3748 0.7777 0.027 Uiso 1 1 calc R . . C208 C 0.32904(12) 0.2618(3) 0.77998(19) 0.0163(7) Uani 1 1 d . . . C8B C 0.29731(12) 0.1749(3) 0.73319(18) 0.0164(7) Uani 1 1 d . . . C209 C 0.17627(12) -0.0047(3) 0.75786(18) 0.0149(7) Uani 1 1 d . . . H209 H 0.1482 0.0507 0.7330 0.018 Uiso 1 1 calc R . . N202 N 0.17618(11) 0.0177(3) 0.84056(15) 0.0160(6) Uani 1 1 d . . . C9B C 0.16956(12) -0.0919(3) 0.88883(18) 0.0155(7) Uani 1 1 d . . . N203 N 0.16589(10) -0.1430(3) 0.73548(15) 0.0162(6) Uani 1 1 d . . . S201 S 0.10743(3) -0.18204(8) 0.70572(4) 0.01706(19) Uani 1 1 d . . . O202 O 0.10646(9) -0.3243(2) 0.69875(13) 0.0242(6) Uani 1 1 d . . . O203 O 0.09542(9) -0.0994(2) 0.63992(13) 0.0238(6) Uani 1 1 d . . . C210 C 0.15050(12) -0.0723(3) 0.96003(18) 0.0178(7) Uani 1 1 d . . . H210 H 0.1410 0.0146 0.9753 0.021 Uiso 1 1 calc R . . C211 C 0.14555(12) -0.1800(3) 1.00830(19) 0.0203(7) Uani 1 1 d . . . H211 H 0.1334 -0.1658 1.0572 0.024 Uiso 1 1 calc R . . C212 C 0.15793(13) -0.3075(3) 0.98676(19) 0.0216(8) Uani 1 1 d . . . H212 H 0.1546 -0.3805 1.0205 0.026 Uiso 1 1 calc R . . C213 C 0.17536(12) -0.3278(3) 0.91494(19) 0.0198(7) Uani 1 1 d . . . H213 H 0.1831 -0.4157 0.8991 0.024 Uiso 1 1 calc R . . C13B C 0.18160(12) -0.2209(3) 0.86598(19) 0.0170(7) Uani 1 1 d . . . C214 C 0.19589(13) -0.2374(3) 0.78553(18) 0.0185(7) Uani 1 1 d . . . H21A H 0.2326 -0.2195 0.7829 0.022 Uiso 1 1 calc R . . H21B H 0.1890 -0.3302 0.7682 0.022 Uiso 1 1 calc R . . C215 C 0.06525(12) -0.1354(3) 0.77429(18) 0.0173(7) Uani 1 1 d . . . C216 C 0.04560(12) -0.0061(3) 0.7725(2) 0.0216(8) Uani 1 1 d . . . H216 H 0.0555 0.0565 0.7358 0.026 Uiso 1 1 calc R . . C217 C 0.01147(13) 0.0297(4) 0.8249(2) 0.0239(8) Uani 1 1 d . . . H217 H -0.0017 0.1181 0.8244 0.029 Uiso 1 1 calc R . . C18B C -0.00390(12) -0.0610(4) 0.87823(19) 0.0228(8) Uani 1 1 d . . . C218 C -0.04435(13) -0.0233(4) 0.9303(2) 0.0303(9) Uani 1 1 d . . . H21C H -0.0389 0.0689 0.9478 0.045 Uiso 1 1 calc R . . H21D H -0.0426 -0.0834 0.9744 0.045 Uiso 1 1 calc R . . H21E H -0.0779 -0.0307 0.9026 0.045 Uiso 1 1 calc R . . C219 C 0.01664(13) -0.1891(4) 0.87945(19) 0.0238(8) Uani 1 1 d . . . H219 H 0.0066 -0.2518 0.9160 0.029 Uiso 1 1 calc R . . C220 C 0.05149(13) -0.2267(4) 0.82828(19) 0.0223(8) Uani 1 1 d . . . H220 H 0.0658 -0.3138 0.8302 0.027 Uiso 1 1 calc R . . H2A H 0.1560(13) 0.078(4) 0.851(2) 0.020(10) Uiso 1 1 d . . . H2B H 0.3508(14) 0.045(4) 0.899(2) 0.027(11) Uiso 1 1 d . . . O1S O 0.39503(9) 0.2257(2) 0.95185(15) 0.0271(6) Uani 1 1 d . . . H1S H 0.3728 0.2691 0.9257 0.041 Uiso 1 1 calc R . . C1S C 0.44005(15) 0.3010(4) 0.9606(3) 0.0464(12) Uani 1 1 d . . . H1S1 H 0.4331 0.3869 0.9845 0.070 Uiso 1 1 calc R . . H1S2 H 0.4529 0.3168 0.9104 0.070 Uiso 1 1 calc R . . H1S3 H 0.4656 0.2520 0.9929 0.070 Uiso 1 1 calc R . . O2S O 0.12261(9) 0.2676(2) 0.80009(14) 0.0245(6) Uani 1 1 d . . . H2S H 0.1473 0.3013 0.8264 0.037 Uiso 1 1 calc R . . C2S C 0.08129(14) 0.3577(4) 0.7962(2) 0.0328(9) Uani 1 1 d . . . H2S1 H 0.0678 0.3650 0.8465 0.049 Uiso 1 1 calc R . . H2S2 H 0.0546 0.3250 0.7591 0.049 Uiso 1 1 calc R . . H2S3 H 0.0928 0.4457 0.7802 0.049 Uiso 1 1 calc R . . O1W O -0.0053(5) -0.0281(13) 0.5353(7) 0.027(3) Uiso 0.25 1 d P A 1 O1W' O -0.0013(8) 0.087(2) 0.4613(12) 0.028(5) Uiso 0.13 1 d P B 2 O1W" O -0.0193(8) 0.004(2) 0.5080(14) 0.023(5) Uiso 0.12 1 d P C 3 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 0.0178(2) 0.0172(2) 0.0121(2) -0.00008(16) 0.00108(14) -0.00010(16) O101 0.0209(12) 0.0181(12) 0.0160(12) 0.0007(10) 0.0012(10) 0.0022(10) O201 0.0189(12) 0.0186(12) 0.0177(12) 0.0001(10) 0.0012(10) -0.0036(10) N101 0.0152(14) 0.0150(14) 0.0168(14) -0.0032(12) -0.0008(11) -0.0025(11) N201 0.0151(14) 0.0130(13) 0.0161(14) 0.0011(11) 0.0027(11) 0.0009(11) C102 0.0225(18) 0.0167(17) 0.0126(16) -0.0004(13) -0.0029(14) -0.0013(14) C103 0.0252(19) 0.0243(19) 0.0146(17) 0.0026(14) -0.0029(14) 0.0022(15) C104 0.0275(19) 0.0250(19) 0.0146(17) 0.0010(15) 0.0017(14) -0.0044(15) C4A 0.0218(17) 0.0196(18) 0.0141(16) -0.0035(14) 0.0022(14) -0.0080(14) C105 0.0266(19) 0.0228(18) 0.0171(18) -0.0065(15) 0.0044(15) -0.0064(15) C106 0.0226(18) 0.0214(19) 0.0249(19) -0.0071(15) 0.0045(15) -0.0001(15) C107 0.0209(17) 0.0191(18) 0.0201(18) -0.0012(14) -0.0008(14) 0.0022(14) C108 0.0218(17) 0.0148(16) 0.0146(17) -0.0023(13) 0.0016(14) -0.0040(13) C8A 0.0154(16) 0.0164(16) 0.0138(16) -0.0031(13) -0.0009(13) -0.0034(13) C109 0.0236(18) 0.0145(16) 0.0116(16) 0.0001(13) -0.0016(13) 0.0005(14) N102 0.0186(15) 0.0156(15) 0.0162(14) 0.0012(12) 0.0014(12) -0.0007(12) C9A 0.0158(16) 0.0191(17) 0.0146(16) -0.0005(14) -0.0020(13) 0.0033(14) C110 0.0198(17) 0.0233(18) 0.0170(17) 0.0050(15) -0.0007(14) 0.0052(14) C111 0.0210(18) 0.033(2) 0.0225(19) -0.0061(16) -0.0008(15) 0.0086(16) C112 0.029(2) 0.0220(19) 0.026(2) -0.0108(16) -0.0070(16) 0.0067(16) C113 0.0255(19) 0.0180(18) 0.028(2) -0.0025(15) -0.0027(16) 0.0024(15) C13A 0.0178(17) 0.0188(18) 0.0197(18) -0.0004(14) -0.0008(14) 0.0010(14) C114 0.0274(19) 0.0193(19) 0.0194(18) 0.0015(15) -0.0010(15) -0.0015(15) N103 0.0236(15) 0.0151(14) 0.0153(14) 0.0027(11) -0.0016(12) 0.0026(12) S101 0.0257(5) 0.0244(5) 0.0192(5) 0.0030(4) -0.0039(4) 0.0066(4) O102 0.0405(16) 0.0261(15) 0.0340(15) 0.0140(12) 0.0003(13) 0.0098(12) O103 0.0276(14) 0.0331(15) 0.0254(14) -0.0046(12) -0.0100(11) 0.0046(12) C115 0.0184(17) 0.028(2) 0.0245(19) -0.0005(16) -0.0024(15) 0.0033(15) C116 0.0215(18) 0.027(2) 0.030(2) -0.0018(16) -0.0040(16) 0.0012(16) C117 0.0217(19) 0.043(2) 0.033(2) 0.0030(19) -0.0018(17) -0.0080(18) C18A 0.0160(18) 0.055(3) 0.029(2) -0.004(2) 0.0009(16) -0.0016(18) C118 0.033(2) 0.091(4) 0.036(3) -0.010(3) 0.011(2) -0.008(3) C119 0.024(2) 0.042(3) 0.042(2) -0.015(2) 0.0010(18) 0.0041(18) C120 0.0250(19) 0.028(2) 0.038(2) -0.0052(18) 0.0016(17) 0.0053(17) C202 0.0164(16) 0.0143(16) 0.0119(16) 0.0037(13) -0.0010(13) 0.0022(13) C203 0.0243(18) 0.0176(17) 0.0162(17) -0.0005(14) -0.0009(14) 0.0018(14) C204 0.0243(19) 0.0201(18) 0.0143(17) 0.0012(14) 0.0010(14) 0.0052(14) C4B 0.0187(17) 0.0179(17) 0.0181(17) 0.0042(14) 0.0014(14) 0.0052(14) C205 0.0250(19) 0.0233(19) 0.0194(18) 0.0037(15) 0.0076(15) 0.0063(15) C206 0.0169(17) 0.028(2) 0.026(2) 0.0072(16) 0.0075(15) -0.0009(15) C207 0.0171(17) 0.0237(18) 0.0272(19) 0.0031(16) 0.0014(14) -0.0016(15) C208 0.0168(16) 0.0139(16) 0.0179(17) 0.0021(13) 0.0001(13) 0.0022(13) C8B 0.0174(16) 0.0141(16) 0.0180(17) 0.0063(14) 0.0022(13) 0.0044(14) C209 0.0168(16) 0.0138(16) 0.0139(16) -0.0007(13) -0.0008(13) 0.0001(13) N202 0.0200(15) 0.0152(14) 0.0131(14) -0.0023(12) 0.0034(12) 0.0010(12) C9B 0.0151(16) 0.0164(17) 0.0147(16) -0.0011(13) -0.0017(13) -0.0040(13) N203 0.0181(14) 0.0152(14) 0.0149(14) -0.0005(11) -0.0013(11) -0.0006(11) S201 0.0188(4) 0.0190(4) 0.0133(4) -0.0023(3) 0.0005(3) -0.0039(3) O202 0.0291(14) 0.0204(13) 0.0234(13) -0.0081(11) 0.0045(11) -0.0045(11) O203 0.0248(13) 0.0314(14) 0.0149(12) 0.0010(10) -0.0008(10) -0.0043(11) C210 0.0166(16) 0.0209(18) 0.0157(17) -0.0035(14) 0.0004(13) -0.0001(14) C211 0.0199(17) 0.0273(19) 0.0138(16) -0.0017(15) 0.0006(13) -0.0045(15) C212 0.0219(18) 0.0219(19) 0.0206(18) 0.0049(15) -0.0002(14) -0.0036(15) C213 0.0190(17) 0.0173(17) 0.0229(18) 0.0038(15) -0.0003(14) 0.0008(14) C13B 0.0147(16) 0.0187(17) 0.0171(17) 0.0004(14) -0.0017(13) 0.0011(13) C214 0.0197(17) 0.0184(17) 0.0171(17) 0.0008(14) 0.0002(14) 0.0021(14) C215 0.0168(16) 0.0199(17) 0.0150(16) -0.0042(14) 0.0008(13) -0.0032(14) C216 0.0195(17) 0.0209(18) 0.0243(19) 0.0019(15) 0.0013(15) -0.0025(14) C217 0.0180(18) 0.0235(19) 0.030(2) -0.0048(16) 0.0004(15) 0.0005(15) C18B 0.0156(17) 0.033(2) 0.0190(18) -0.0047(16) -0.0018(14) -0.0011(15) C218 0.0206(19) 0.045(2) 0.026(2) -0.0049(18) 0.0050(16) 0.0035(17) C219 0.0208(18) 0.035(2) 0.0154(17) 0.0027(16) 0.0022(14) -0.0019(16) C220 0.0227(18) 0.0217(18) 0.0221(19) 0.0027(15) -0.0010(15) 0.0007(15) O1S 0.0232(13) 0.0266(13) 0.0306(15) 0.0065(11) -0.0037(11) -0.0018(11) C1S 0.025(2) 0.042(3) 0.070(3) 0.013(2) -0.013(2) -0.0095(19) O2S 0.0261(13) 0.0240(13) 0.0222(14) -0.0021(11) -0.0050(11) 0.0063(11) C2S 0.030(2) 0.034(2) 0.033(2) -0.0028(18) -0.0019(17) 0.0100(18) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O201 1.994(2) . ? Zn1 O101 1.998(2) . ? Zn1 N101 2.035(3) . ? Zn1 N201 2.038(3) . ? O101 C108 1.329(4) . ? O201 C208 1.334(4) . ? N101 C102 1.322(4) . ? N101 C8A 1.366(4) . ? N201 C202 1.322(4) . ? N201 C8B 1.375(4) . ? C102 C103 1.414(4) . ? C102 C109 1.523(4) . ? C103 C104 1.366(5) . ? C103 H103 0.9500 . ? C104 C4A 1.416(5) . ? C104 H104 0.9500 . ? C4A C105 1.399(5) . ? C4A C8A 1.419(4) . ? C105 C106 1.366(5) . ? C105 H105 0.9500 . ? C106 C107 1.404(5) . ? C106 H106 0.9500 . ? C107 C108 1.383(5) . ? C107 H107 0.9500 . ? C108 C8A 1.425(5) . ? C109 N103 1.464(4) . ? C109 N102 1.475(4) . ? C109 H109 1.0000 . ? N102 C9A 1.415(4) . ? N102 H2B 0.89(4) . ? C9A C110 1.395(4) . ? C9A C13A 1.398(5) . ? C110 C111 1.385(5) . ? C110 H110 0.9500 . ? C111 C112 1.389(5) . ? C111 H111 0.9500 . ? C112 C113 1.385(5) . ? C112 H112 0.9500 . ? C113 C13A 1.382(5) . ? C113 H113 0.9500 . ? C13A C114 1.502(5) . ? C114 N103 1.477(4) . ? C114 H11A 0.9900 . ? C114 H11B 0.9900 . ? N103 S101 1.650(3) . ? S101 O103 1.428(3) . ? S101 O102 1.430(3) . ? S101 C115 1.755(4) . ? C115 C116 1.385(5) . ? C115 C120 1.391(5) . ? C116 C117 1.388(5) . ? C116 H116 0.9500 . ? C117 C18A 1.389(6) . ? C117 H117 0.9500 . ? C18A C119 1.392(6) . ? C18A C118 1.500(6) . ? C118 H11C 0.9800 . ? C118 H11D 0.9800 . ? C118 H11E 0.9800 . ? C119 C120 1.378(5) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C202 C203 1.418(4) . ? C202 C209 1.524(4) . ? C203 C204 1.362(5) . ? C203 H203 0.9500 . ? C204 C4B 1.409(5) . ? C204 H204 0.9500 . ? C4B C205 1.406(5) . ? C4B C8B 1.417(4) . ? C205 C206 1.368(5) . ? C205 H205 0.9500 . ? C206 C207 1.396(5) . ? C206 H206 0.9500 . ? C207 C208 1.385(5) . ? C207 H207 0.9500 . ? C208 C8B 1.425(5) . ? C209 N203 1.460(4) . ? C209 N202 1.470(4) . ? C209 H209 1.0000 . ? N202 C9B 1.405(4) . ? N202 H2A 0.83(4) . ? C9B C210 1.396(4) . ? C9B C13B 1.397(4) . ? N203 C214 1.479(4) . ? N203 S201 1.639(3) . ? S201 O202 1.430(2) . ? S201 O203 1.438(2) . ? S201 C215 1.763(3) . ? C210 C211 1.384(5) . ? C210 H210 0.9500 . ? C211 C212 1.377(5) . ? C211 H211 0.9500 . ? C212 C213 1.390(5) . ? C212 H212 0.9500 . ? C213 C13B 1.391(4) . ? C213 H213 0.9500 . ? C13B C214 1.499(4) . ? C214 H21A 0.9900 . ? C214 H21B 0.9900 . ? C215 C220 1.385(5) . ? C215 C216 1.394(5) . ? C216 C217 1.382(5) . ? C216 H216 0.9500 . ? C217 C18B 1.387(5) . ? C217 H217 0.9500 . ? C18B C219 1.392(5) . ? C18B C218 1.505(5) . ? C218 H21C 0.9800 . ? C218 H21D 0.9800 . ? C218 H21E 0.9800 . ? C219 C220 1.385(5) . ? C219 H219 0.9500 . ? C220 H220 0.9500 . ? O1S C1S 1.406(4) . ? O1S H1S 0.8400 . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? O2S C2S 1.413(4) . ? O2S H2S 0.8400 . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 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 O201 Zn1 O101 108.25(9) . . ? O201 Zn1 N101 115.39(10) . . ? O101 Zn1 N101 83.26(10) . . ? O201 Zn1 N201 83.66(10) . . ? O101 Zn1 N201 115.30(10) . . ? N101 Zn1 N201 148.90(11) . . ? C108 O101 Zn1 110.41(19) . . ? C208 O201 Zn1 111.05(19) . . ? C102 N101 C8A 119.3(3) . . ? C102 N101 Zn1 130.7(2) . . ? C8A N101 Zn1 109.8(2) . . ? C202 N201 C8B 119.2(3) . . ? C202 N201 Zn1 131.3(2) . . ? C8B N201 Zn1 109.4(2) . . ? N101 C102 C103 121.9(3) . . ? N101 C102 C109 118.1(3) . . ? C103 C102 C109 119.8(3) . . ? C104 C103 C102 119.6(3) . . ? C104 C103 H103 120.2 . . ? C102 C103 H103 120.2 . . ? C103 C104 C4A 120.2(3) . . ? C103 C104 H104 119.9 . . ? C4A C104 H104 119.9 . . ? C105 C4A C104 124.4(3) . . ? C105 C4A C8A 119.1(3) . . ? C104 C4A C8A 116.5(3) . . ? C106 C105 C4A 119.4(3) . . ? C106 C105 H105 120.3 . . ? C4A C105 H105 120.3 . . ? C105 C106 C107 121.7(3) . . ? C105 C106 H106 119.2 . . ? C107 C106 H106 119.2 . . ? C108 C107 C106 121.4(3) . . ? C108 C107 H107 119.3 . . ? C106 C107 H107 119.3 . . ? O101 C108 C107 123.6(3) . . ? O101 C108 C8A 119.4(3) . . ? C107 C108 C8A 117.0(3) . . ? N101 C8A C4A 122.5(3) . . ? N101 C8A C108 116.1(3) . . ? C4A C8A C108 121.3(3) . . ? N103 C109 N102 113.2(3) . . ? N103 C109 C102 108.2(3) . . ? N102 C109 C102 112.3(3) . . ? N103 C109 H109 107.6 . . ? N102 C109 H109 107.6 . . ? C102 C109 H109 107.6 . . ? C9A N102 C109 118.9(3) . . ? C9A N102 H2B 113(2) . . ? C109 N102 H2B 110(2) . . ? C110 C9A C13A 119.3(3) . . ? C110 C9A N102 119.6(3) . . ? C13A C9A N102 121.0(3) . . ? C111 C110 C9A 120.1(3) . . ? C111 C110 H110 119.9 . . ? C9A C110 H110 119.9 . . ? C110 C111 C112 120.4(3) . . ? C110 C111 H111 119.8 . . ? C112 C111 H111 119.8 . . ? C113 C112 C111 119.4(3) . . ? C113 C112 H112 120.3 . . ? C111 C112 H112 120.3 . . ? C13A C113 C112 120.8(3) . . ? C13A C113 H113 119.6 . . ? C112 C113 H113 119.6 . . ? C113 C13A C9A 119.9(3) . . ? C113 C13A C114 122.3(3) . . ? C9A C13A C114 117.5(3) . . ? N103 C114 C13A 109.7(3) . . ? N103 C114 H11A 109.7 . . ? C13A C114 H11A 109.7 . . ? N103 C114 H11B 109.7 . . ? C13A C114 H11B 109.7 . . ? H11A C114 H11B 108.2 . . ? C109 N103 C114 111.6(3) . . ? C109 N103 S101 117.5(2) . . ? C114 N103 S101 118.7(2) . . ? O103 S101 O102 120.80(16) . . ? O103 S101 N103 105.62(14) . . ? O102 S101 N103 105.30(15) . . ? O103 S101 C115 108.19(17) . . ? O102 S101 C115 108.50(17) . . ? N103 S101 C115 107.75(15) . . ? C116 C115 C120 120.8(4) . . ? C116 C115 S101 119.3(3) . . ? C120 C115 S101 119.8(3) . . ? C115 C116 C117 118.9(4) . . ? C115 C116 H116 120.5 . . ? C117 C116 H116 120.5 . . ? C116 C117 C18A 121.5(4) . . ? C116 C117 H117 119.2 . . ? C18A C117 H117 119.2 . . ? C117 C18A C119 118.0(4) . . ? C117 C18A C118 121.4(4) . . ? C119 C18A C118 120.6(4) . . ? C18A C118 H11C 109.5 . . ? C18A C118 H11D 109.5 . . ? H11C C118 H11D 109.5 . . ? C18A C118 H11E 109.5 . . ? H11C C118 H11E 109.5 . . ? H11D C118 H11E 109.5 . . ? C120 C119 C18A 121.7(4) . . ? C120 C119 H119 119.2 . . ? C18A C119 H119 119.2 . . ? C119 C120 C115 119.0(4) . . ? C119 C120 H120 120.5 . . ? C115 C120 H120 120.5 . . ? N201 C202 C203 121.9(3) . . ? N201 C202 C209 118.6(3) . . ? C203 C202 C209 119.2(3) . . ? C204 C203 C202 119.2(3) . . ? C204 C203 H203 120.4 . . ? C202 C203 H203 120.4 . . ? C203 C204 C4B 120.9(3) . . ? C203 C204 H204 119.5 . . ? C4B C204 H204 119.5 . . ? C205 C4B C204 124.2(3) . . ? C205 C4B C8B 119.4(3) . . ? C204 C4B C8B 116.4(3) . . ? C206 C205 C4B 119.1(3) . . ? C206 C205 H205 120.5 . . ? C4B C205 H205 120.5 . . ? C205 C206 C207 121.9(3) . . ? C205 C206 H206 119.1 . . ? C207 C206 H206 119.1 . . ? C208 C207 C206 121.4(3) . . ? C208 C207 H207 119.3 . . ? C206 C207 H207 119.3 . . ? O201 C208 C207 123.7(3) . . ? O201 C208 C8B 119.1(3) . . ? C207 C208 C8B 117.2(3) . . ? N201 C8B C4B 122.4(3) . . ? N201 C8B C208 116.6(3) . . ? C4B C8B C208 121.0(3) . . ? N203 C209 N202 113.4(3) . . ? N203 C209 C202 109.0(3) . . ? N202 C209 C202 113.3(3) . . ? N203 C209 H209 106.9 . . ? N202 C209 H209 106.9 . . ? C202 C209 H209 106.9 . . ? C9B N202 C209 119.1(3) . . ? C9B N202 H2A 109(2) . . ? C209 N202 H2A 112(2) . . ? C210 C9B C13B 119.5(3) . . ? C210 C9B N202 120.0(3) . . ? C13B C9B N202 120.5(3) . . ? C209 N203 C214 111.4(2) . . ? C209 N203 S201 117.7(2) . . ? C214 N203 S201 119.1(2) . . ? O202 S201 O203 120.20(14) . . ? O202 S201 N203 105.97(14) . . ? O203 S201 N203 105.39(14) . . ? O202 S201 C215 108.32(15) . . ? O203 S201 C215 106.52(15) . . ? N203 S201 C215 110.24(15) . . ? C211 C210 C9B 119.8(3) . . ? C211 C210 H210 120.1 . . ? C9B C210 H210 120.1 . . ? C212 C211 C210 121.2(3) . . ? C212 C211 H211 119.4 . . ? C210 C211 H211 119.4 . . ? C211 C212 C213 119.1(3) . . ? C211 C212 H212 120.4 . . ? C213 C212 H212 120.4 . . ? C212 C213 C13B 120.8(3) . . ? C212 C213 H213 119.6 . . ? C13B C213 H213 119.6 . . ? C213 C13B C9B 119.6(3) . . ? C213 C13B C214 123.3(3) . . ? C9B C13B C214 116.8(3) . . ? N203 C214 C13B 109.2(3) . . ? N203 C214 H21A 109.8 . . ? C13B C214 H21A 109.8 . . ? N203 C214 H21B 109.8 . . ? C13B C214 H21B 109.8 . . ? H21A C214 H21B 108.3 . . ? C220 C215 C216 120.8(3) . . ? C220 C215 S201 120.3(3) . . ? C216 C215 S201 118.9(3) . . ? C217 C216 C215 119.1(3) . . ? C217 C216 H216 120.5 . . ? C215 C216 H216 120.5 . . ? C216 C217 C18B 121.2(3) . . ? C216 C217 H217 119.4 . . ? C18B C217 H217 119.4 . . ? C217 C18B C219 118.8(3) . . ? C217 C18B C218 120.2(3) . . ? C219 C18B C218 121.0(3) . . ? C18B C218 H21C 109.5 . . ? C18B C218 H21D 109.5 . . ? H21C C218 H21D 109.5 . . ? C18B C218 H21E 109.5 . . ? H21C C218 H21E 109.5 . . ? H21D C218 H21E 109.5 . . ? C220 C219 C18B 121.1(3) . . ? C220 C219 H219 119.4 . . ? C18B C219 H219 119.4 . . ? C215 C220 C219 119.1(3) . . ? C215 C220 H220 120.5 . . ? C219 C220 H220 120.5 . . ? C1S O1S H1S 109.5 . . ? 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 . . ? C2S O2S H2S 109.5 . . ? 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 . . ? 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 O201 Zn1 O101 C108 -123.7(2) . . . . ? N101 Zn1 O101 C108 -9.2(2) . . . . ? N201 Zn1 O101 C108 144.7(2) . . . . ? O101 Zn1 O201 C208 -118.6(2) . . . . ? N101 Zn1 O201 C208 150.3(2) . . . . ? N201 Zn1 O201 C208 -4.0(2) . . . . ? O201 Zn1 N101 C102 -71.6(3) . . . . ? O101 Zn1 N101 C102 -178.6(3) . . . . ? N201 Zn1 N101 C102 51.8(4) . . . . ? O201 Zn1 N101 C8A 114.8(2) . . . . ? O101 Zn1 N101 C8A 7.8(2) . . . . ? N201 Zn1 N101 C8A -121.8(2) . . . . ? O201 Zn1 N201 C202 179.8(3) . . . . ? O101 Zn1 N201 C202 -73.0(3) . . . . ? N101 Zn1 N201 C202 49.2(4) . . . . ? O201 Zn1 N201 C8B 4.1(2) . . . . ? O101 Zn1 N201 C8B 111.3(2) . . . . ? N101 Zn1 N201 C8B -126.5(2) . . . . ? C8A N101 C102 C103 0.5(5) . . . . ? Zn1 N101 C102 C103 -172.6(2) . . . . ? C8A N101 C102 C109 -174.4(3) . . . . ? Zn1 N101 C102 C109 12.5(4) . . . . ? N101 C102 C103 C104 0.6(5) . . . . ? C109 C102 C103 C104 175.4(3) . . . . ? C102 C103 C104 C4A -0.5(5) . . . . ? C103 C104 C4A C105 177.8(3) . . . . ? C103 C104 C4A C8A -0.7(5) . . . . ? C104 C4A C105 C106 -177.7(3) . . . . ? C8A C4A C105 C106 0.7(5) . . . . ? C4A C105 C106 C107 -1.0(5) . . . . ? C105 C106 C107 C108 -0.4(5) . . . . ? Zn1 O101 C108 C107 -169.0(3) . . . . ? Zn1 O101 C108 C8A 9.2(4) . . . . ? C106 C107 C108 O101 -179.7(3) . . . . ? C106 C107 C108 C8A 2.1(5) . . . . ? C102 N101 C8A C4A -1.7(5) . . . . ? Zn1 N101 C8A C4A 172.7(2) . . . . ? C102 N101 C8A C108 -179.6(3) . . . . ? Zn1 N101 C8A C108 -5.2(3) . . . . ? C105 C4A C8A N101 -176.8(3) . . . . ? C104 C4A C8A N101 1.8(5) . . . . ? C105 C4A C8A C108 1.0(5) . . . . ? C104 C4A C8A C108 179.5(3) . . . . ? O101 C108 C8A N101 -2.8(4) . . . . ? C107 C108 C8A N101 175.6(3) . . . . ? O101 C108 C8A C4A 179.3(3) . . . . ? C107 C108 C8A C4A -2.3(5) . . . . ? N101 C102 C109 N103 -149.8(3) . . . . ? C103 C102 C109 N103 35.2(4) . . . . ? N101 C102 C109 N102 -24.1(4) . . . . ? C103 C102 C109 N102 161.0(3) . . . . ? N103 C109 N102 C9A 10.0(4) . . . . ? C102 C109 N102 C9A -113.0(3) . . . . ? C109 N102 C9A C110 -160.2(3) . . . . ? C109 N102 C9A C13A 18.3(4) . . . . ? C13A C9A C110 C111 1.4(5) . . . . ? N102 C9A C110 C111 179.8(3) . . . . ? C9A C110 C111 C112 0.0(5) . . . . ? C110 C111 C112 C113 -1.5(5) . . . . ? C111 C112 C113 C13A 1.5(5) . . . . ? C112 C113 C13A C9A -0.1(5) . . . . ? C112 C113 C13A C114 -173.4(3) . . . . ? C110 C9A C13A C113 -1.3(5) . . . . ? N102 C9A C13A C113 -179.7(3) . . . . ? C110 C9A C13A C114 172.3(3) . . . . ? N102 C9A C13A C114 -6.1(5) . . . . ? C113 C13A C114 N103 141.2(3) . . . . ? C9A C13A C114 N103 -32.3(4) . . . . ? N102 C109 N103 C114 -49.1(4) . . . . ? C102 C109 N103 C114 76.2(3) . . . . ? N102 C109 N103 S101 93.0(3) . . . . ? C102 C109 N103 S101 -141.8(2) . . . . ? C13A C114 N103 C109 59.9(3) . . . . ? C13A C114 N103 S101 -81.6(3) . . . . ? C109 N103 S101 O103 52.4(3) . . . . ? C114 N103 S101 O103 -168.3(2) . . . . ? C109 N103 S101 O102 -178.7(2) . . . . ? C114 N103 S101 O102 -39.4(3) . . . . ? C109 N103 S101 C115 -63.0(3) . . . . ? C114 N103 S101 C115 76.2(3) . . . . ? O103 S101 C115 C116 -29.7(3) . . . . ? O102 S101 C115 C116 -162.4(3) . . . . ? N103 S101 C115 C116 84.1(3) . . . . ? O103 S101 C115 C120 154.8(3) . . . . ? O102 S101 C115 C120 22.1(3) . . . . ? N103 S101 C115 C120 -91.4(3) . . . . ? C120 C115 C116 C117 2.1(5) . . . . ? S101 C115 C116 C117 -173.4(3) . . . . ? C115 C116 C117 C18A 0.5(5) . . . . ? C116 C117 C18A C119 -3.2(6) . . . . ? C116 C117 C18A C118 175.1(4) . . . . ? C117 C18A C119 C120 3.5(6) . . . . ? C118 C18A C119 C120 -174.8(4) . . . . ? C18A C119 C120 C115 -1.1(6) . . . . ? C116 C115 C120 C119 -1.8(5) . . . . ? S101 C115 C120 C119 173.7(3) . . . . ? C8B N201 C202 C203 1.0(5) . . . . ? Zn1 N201 C202 C203 -174.3(2) . . . . ? C8B N201 C202 C209 -172.9(3) . . . . ? Zn1 N201 C202 C209 11.7(4) . . . . ? N201 C202 C203 C204 -1.6(5) . . . . ? C209 C202 C203 C204 172.3(3) . . . . ? C202 C203 C204 C4B 1.3(5) . . . . ? C203 C204 C4B C205 -179.7(3) . . . . ? C203 C204 C4B C8B -0.6(5) . . . . ? C204 C4B C205 C206 -180.0(3) . . . . ? C8B C4B C205 C206 0.9(5) . . . . ? C4B C205 C206 C207 -0.1(5) . . . . ? C205 C206 C207 C208 -0.4(5) . . . . ? Zn1 O201 C208 C207 -176.8(3) . . . . ? Zn1 O201 C208 C8B 3.2(3) . . . . ? C206 C207 C208 O201 -179.9(3) . . . . ? C206 C207 C208 C8B 0.1(5) . . . . ? C202 N201 C8B C4B -0.2(5) . . . . ? Zn1 N201 C8B C4B 176.1(2) . . . . ? C202 N201 C8B C208 -179.8(3) . . . . ? Zn1 N201 C8B C208 -3.6(3) . . . . ? C205 C4B C8B N201 179.2(3) . . . . ? C204 C4B C8B N201 0.0(5) . . . . ? C205 C4B C8B C208 -1.2(5) . . . . ? C204 C4B C8B C208 179.6(3) . . . . ? O201 C208 C8B N201 0.3(4) . . . . ? C207 C208 C8B N201 -179.7(3) . . . . ? O201 C208 C8B C4B -179.3(3) . . . . ? C207 C208 C8B C4B 0.7(5) . . . . ? N201 C202 C209 N203 -143.9(3) . . . . ? C203 C202 C209 N203 42.0(4) . . . . ? N201 C202 C209 N202 -16.6(4) . . . . ? C203 C202 C209 N202 169.3(3) . . . . ? N203 C209 N202 C9B 3.7(4) . . . . ? C202 C209 N202 C9B -121.2(3) . . . . ? C209 N202 C9B C210 -155.9(3) . . . . ? C209 N202 C9B C13B 23.7(4) . . . . ? N202 C209 N203 C214 -46.0(3) . . . . ? C202 C209 N203 C214 81.2(3) . . . . ? N202 C209 N203 S201 96.8(3) . . . . ? C202 C209 N203 S201 -136.0(2) . . . . ? C209 N203 S201 O202 -171.6(2) . . . . ? C214 N203 S201 O202 -31.8(3) . . . . ? C209 N203 S201 O203 60.0(3) . . . . ? C214 N203 S201 O203 -160.2(2) . . . . ? C209 N203 S201 C215 -54.6(3) . . . . ? C214 N203 S201 C215 85.2(3) . . . . ? C13B C9B C210 C211 2.4(5) . . . . ? N202 C9B C210 C211 -178.0(3) . . . . ? C9B C210 C211 C212 -1.6(5) . . . . ? C210 C211 C212 C213 -0.4(5) . . . . ? C211 C212 C213 C13B 1.7(5) . . . . ? C212 C213 C13B C9B -0.9(5) . . . . ? C212 C213 C13B C214 -174.5(3) . . . . ? C210 C9B C13B C213 -1.2(5) . . . . ? N202 C9B C13B C213 179.2(3) . . . . ? C210 C9B C13B C214 172.9(3) . . . . ? N202 C9B C13B C214 -6.7(4) . . . . ? C209 N203 C214 C13B 61.2(3) . . . . ? S201 N203 C214 C13B -80.9(3) . . . . ? C213 C13B C214 N203 139.0(3) . . . . ? C9B C13B C214 N203 -34.8(4) . . . . ? O202 S201 C215 C220 21.8(3) . . . . ? O203 S201 C215 C220 152.4(3) . . . . ? N203 S201 C215 C220 -93.7(3) . . . . ? O202 S201 C215 C216 -157.4(3) . . . . ? O203 S201 C215 C216 -26.8(3) . . . . ? N203 S201 C215 C216 87.1(3) . . . . ? C220 C215 C216 C217 -0.9(5) . . . . ? S201 C215 C216 C217 178.3(3) . . . . ? C215 C216 C217 C18B -0.8(5) . . . . ? C216 C217 C18B C219 1.5(5) . . . . ? C216 C217 C18B C218 -174.9(3) . . . . ? C217 C18B C219 C220 -0.5(5) . . . . ? C218 C18B C219 C220 175.8(3) . . . . ? C216 C215 C220 C219 1.9(5) . . . . ? S201 C215 C220 C219 -177.3(3) . . . . ? C18B C219 C220 C215 -1.2(5) . . . . ? 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 N202 H2A O2S 0.83(4) 2.25(4) 2.935(4) 140(3) . N102 H2B O1S 0.89(4) 2.30(4) 3.007(4) 135(3) . O1S H1S O201 0.84 1.90 2.674(3) 154 . O2S H2S O101 0.84 1.88 2.669(3) 157 . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.059 _refine_diff_density_min -0.674 _refine_diff_density_rms 0.086