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{"D^K|HE{xyNJΙ˅ kqxhzuM5`dNë!֫7=-NB!$mBπ=]qcZ"ۭwue4v:SOfn nD* jQ0r7^DsNJ-InP}XE ; +KĽ;_M" {|"/!* 5g5Hw2jh4Vgh ,ʇc+Q4rqNJF%Pw&Ftc[ ڑ &W8"j ΁nd #S:}\$أsO_^見+i_"^E̯-aZ$(Syc + v D>${-4<PgK|zg'8bg؜DO` # |aO{^&?ܞ;o"Y X~0'bɧB6۹5OODۊENtFe˭`GQ>X6ww+#k$ӝ3% 9~_nF057DIilUDb-es@bڨ r⋺&'f .On~ Q0VB.מD*aq!hwjR1U J7'q͎(AGg +$b5zs?Y%gE+nʢ=u]p^*`L @8 C$ɰ}uƌ,= i7dN$%>**;|j̍<5` TahSJ K@.b'F Ѿ] 5+>髪M{#0O䧆2?rz˼W3 ӅS-dFa؊=WUYGArAUtXb1"r }mJA /c<+ [5%k?ԨO0POVt[?bU) I^&3'Yo]z y sV ` qb|le on;show spacegroup showState | Current state = console on;show state loadPdb | File from PDB = load ?PdbId? loadFileOrURL | File or URL = load ? loadFileUnitCell | Load full unit cell = load ? {1 1 1} loadScript | Script = script ?.spt writeFileTextVARIABLE | File {0} = write file "?FILE?" writeState | Script with state = write state "?FILEROOT?.spt" writeHistory | Script with history = write history "?FILEROOT?.his" writeIsosurface | JVXL Isosurface = write isosurface "?FILEROOT?.jvxl" writeJpg | JPG Image = write image "?FILEROOT?.jpg" writePng | PNG Image = write image "?FILEROOT?.png" writePovray | POV-Ray Image = write POVRAY ?FILEROOT?.pov writeVrml | VRML 3D Model = write VRML ?FILEROOT?.vrml writeMaya | Maya 3D Model = write MAYA ?FILEROOT?.maya SYMMETRYshowSymmetry | Symmetry = console on;show symmetry UNITCELLshow | Unit cell = console on;show unitcell extractMOL | Extract MOL data = console on;getproperty extractModel "visible" surfDots | Dot Surface = dots on surfVDW | van der Waals Surface = isosurface delete resolution 0 solvent 0 translucent surfMolecular | Molecular Surface = isosurface delete resolution 0 molecular translucent surfSolvent14 | Solvent Surface (1.4-Angstrom probe) = isosurface delete resolution 0 solvent 1.4 translucent surfSolventAccessible14 | Solvent-Accessible Surface (VDW + 1.4 Angstrom) = isosurface delete resolution 0 sasurface 1.4 translucent CHARGEsurfMEP | Molecular Electrostatic Potential = isosurface delete resolution 0 molecular map MEP translucent surfOpaque | Make Opaque = mo opaque;isosurface opaque surfTranslucent | Make Translucent = mo translucent;isosurface translucent surfOff | Off = mo delete;isosurface delete;select *;dots off UNITCELLone | Reload {1 1 1} = save orientation;load "" {1 1 1} ;restore orientation;center UNITCELLnine | Reload {444 666 1} = save orientation;load "" {444 666 1} ;restore orientation;center UNITCELLnineRestricted | Reload {444 666 1};display 555 = save orientation;load "" {444 666 1} ;restore orientation; unitcell on; display cell=555;center visible;zoom 200 UNITCELLninePoly | Reload + Polyhedra = save orientation;load "" {444 666 1} ;restore orientation; unitcell on; display cell=555; polyhedra 4,6 (displayed);center (visible);zoom 200 1p | 1 px = on 3p | 3 px = 3 5p | 5 px = 5 10p | 10 px = 10 10a | 0.10 Å = 0.1 20a | 0.20 Å = 0.20 25a | 0.25 Å = 0.25 50a | 0.50 Å = 0.50 100a | 1.0 Å = 1.0 APPLETjmolUrl | http://www.jmol.org = show url "http://www.jmol.org" APPLETmouseManualUrl | Mouse Manual = show url "http://wiki.jmol.org/index.php/Mouse_Manual" APPLETtranslationUrl | Translations = show url "http://wiki.jmol.org/index.php/Internationalisation" # Part III -- Word Translations # ----------------------------- modelSetMenu | No atoms loaded configurationComputedMenu | Configurations elementsComputedMenu | Element FRAMESbyModelComputedMenu | Model/Frame languageComputedMenu | Language PDBaaResiduesComputedMenu | By Residue Name PDBnucleicResiduesComputedMenu | By Residue Name PDBcarboResiduesComputedMenu | By Residue Name PDBheteroComputedMenu | By HETATM surfMoComputedMenu | Molecular Orbitals SYMMETRYComputedMenu | Symmetry hiddenModelSetText | Model information allModelsText | All {0} models configurationMenuText | Configurations ({0}) modelSetCollectionText | Collection of {0} models atomsText | atoms: {0} bondsText | bonds: {0} groupsText | groups: {0} chainsText | chains: {0} polymersText | polymers: {0} modelMenuText | model {0} viewMenuText | View {0} mainMenuText | Main Menu biomoleculesMenuText | Biomolecules biomoleculeText | biomolecule {0} ({1} atoms) loadBiomoleculeText | load biomolecule {0} ({1} atoms) cpk | Element (CPK) altloc#PDB | Alternative Location molecule | Molecule formalcharge | Formal Charge partialcharge#CHARGE | Partial Charge relativeTemperature#BFACTORS | Temperature (Relative) fixedTemperature#BFACTORS | Temperature (Fixed) amino#PDB | Amino Acid structure#PDB | Secondary Structure chain#PDB | Chain group#PDB | Group monomer#PDB | Monomer shapely#PDB | Shapely none | Inherit black | Black white | White cyan | Cyan red | Red orange | Orange yellow | Yellow green | Green blue | Blue indigo | Indigo violet | Violet salmon | Salmon olive | Olive maroon | Maroon gray | Gray slateblue | Slate Blue gold | Gold orchid | Orchid opaque | Make Opaque translucent | Make Translucent off#axes | Hide dotted | Dotted z . ..{ report.html| report.jmol} LICENSE.txt~ COPYRIGHT.txt JmolApplet0_Popup.jar(JmolAppletSigned0_Quantum.jar LEAME.txtJmolAppletSigned.jar(JmolAppletSigned0_Minimize.jarJmolApplet0_i18n.jar JmolApplet0_Minimize.jarJmol.jar JmolApplet0_Smiles.jar JmolApplet0_Quantum.jar,#JmolAppletSigned0_ReadersCifPdb.jar,"JmolAppletSigned0_ShapeSurface.jarjmol.mac JmolApplet0_Symmetry.jar( JmolAppletSigned0_ReadersXml.jar README.txt(JmolAppletSigned0_ShapeBio.jar$JmolApplet0_ReadersXml.jar JmolAppletSigned0.jarjmol.sh,!JmolAppletSigned0_ReadersMore.jar,"JmolAppletSigned0_ShapeSpecial.jarJmolApplet.jarjmol.batJmolApplet0.jar(JmolAppletSigned0_Symmetry.jar$JmolApplet0_ShapeSpecial.jar CHANGES.txt$JmolAppletSigned0_Smiles.jar$JmolAppletSigned0_Popup.jar JmolApplet0_ShapeBio.jarJmol.js$JmolAppletSigned0_i18n.jar jmol$JmolApplet0_ShapeSurface.jar$JmolApplet0_ReadersMore.jar(JmolApplet0_ReadersMolXyz.jar bruker.mnu,#JmolAppletSigned0_ReadersMolXyz.jar:JmolApplet0_ReadersCifPdb.jar data_cebu001 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H32 B Cu N7 S2' _chemical_formula_weight 509.00 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' 'B' 'B' 0.0013 0.0007 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 10.9499(9) _cell_length_b 13.4234(12) _cell_length_c 16.8469(15) _cell_angle_alpha 90.00 _cell_angle_beta 94.593(2) _cell_angle_gamma 90.00 _cell_volume 2468.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 6123 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 27.42 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.370 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 1.076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7007 _exptl_absorpt_correction_T_max 0.8467 _exptl_absorpt_process_details 'APEX2 (Bruker, 2007)' _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180 \% (600 frames) and at \f = 270 \% (600 frames). Frame width = 0.30 \& in \w. Data is merged, corrected for decay, and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 200(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 24027 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 27.44 _reflns_number_total 5598 _reflns_number_gt 4583 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0561P)^2^+1.2401P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5598 _refine_ls_number_parameters 292 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.1053 _refine_ls_wR_factor_gt 0.0977 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 Cu Cu 0.25786(2) 0.095318(18) 0.160815(16) 0.02744(10) Uani 1 1 d D . . B1 B 0.0623(2) -0.04596(17) 0.22071(15) 0.0280(5) Uani 1 1 d . A . H1 H -0.0023 -0.0927 0.2371 0.034 Uiso 1 1 calc R . . S1 S 0.26790(6) 0.27050(5) 0.16756(11) 0.0374(3) Uani 0.884(4) 1 d PD A 1 S1' S 0.2703(5) 0.2639(4) 0.1279(8) 0.0374(3) Uani 0.116(4) 1 d PD A 2 S2 S 0.46372(5) 0.13215(4) 0.15309(4) 0.03922(16) Uani 1 1 d D A . N1 N 0.08151(16) 0.08706(13) 0.11733(11) 0.0291(4) Uani 1 1 d . A . N2 N 0.00538(15) 0.02824(13) 0.15811(11) 0.0278(4) Uani 1 1 d . . . N3 N 0.21133(17) 0.07772(13) 0.28509(11) 0.0296(4) Uani 1 1 d . A . N4 N 0.12060(16) 0.00907(13) 0.29419(11) 0.0278(4) Uani 1 1 d . . . N5 N 0.26042(15) -0.05685(13) 0.15230(10) 0.0259(4) Uani 1 1 d . A . N6 N 0.16337(16) -0.10547(12) 0.18230(11) 0.0254(4) Uani 1 1 d . . . N7 N 0.50216(18) 0.32882(14) 0.16705(13) 0.0356(4) Uani 1 1 d . A . C1 C 0.0682(3) 0.1921(2) -0.00326(16) 0.0489(7) Uani 1 1 d . A . H1A H 0.0198 0.2531 -0.0118 0.073 Uiso 1 1 calc R . . H1B H 0.0689 0.1555 -0.0535 0.073 Uiso 1 1 calc R . . H1C H 0.1524 0.2095 0.0160 0.073 Uiso 1 1 calc R . . C2 C 0.0130(2) 0.12868(17) 0.05697(14) 0.0344(5) Uani 1 1 d . . . C3 C -0.1078(2) 0.09816(18) 0.05958(17) 0.0423(6) Uani 1 1 d . A . H3 H -0.1756 0.1172 0.0241 0.051 Uiso 1 1 calc R . . C4 C -0.1100(2) 0.03499(17) 0.12354(15) 0.0350(5) Uani 1 1 d . A . C5 C -0.2164(2) -0.0175(2) 0.1548(2) 0.0556(8) Uani 1 1 d . . . H5A H -0.2016 -0.0895 0.1551 0.083 Uiso 1 1 calc R A . H5B H -0.2909 -0.0026 0.1208 0.083 Uiso 1 1 calc R . . H5C H -0.2265 0.0052 0.2092 0.083 Uiso 1 1 calc R . . C6 C 0.3443(2) 0.1881(2) 0.37182(17) 0.0458(6) Uani 1 1 d . A . H6A H 0.4087 0.1767 0.3357 0.069 Uiso 1 1 calc R . . H6B H 0.3795 0.1840 0.4271 0.069 Uiso 1 1 calc R . . H6C H 0.3086 0.2544 0.3620 0.069 Uiso 1 1 calc R . . C7 C 0.2467(2) 0.11067(16) 0.35772(14) 0.0328(5) Uani 1 1 d . . . C8 C 0.1799(2) 0.06364(18) 0.41406(14) 0.0373(5) Uani 1 1 d . A . H8 H 0.1872 0.0739 0.4700 0.045 Uiso 1 1 calc R . . C9 C 0.1011(2) -0.00068(17) 0.37192(14) 0.0334(5) Uani 1 1 d . A . C10 C 0.0091(3) -0.0714(2) 0.40041(17) 0.0526(7) Uani 1 1 d . . . H10A H 0.0258 -0.1387 0.3814 0.079 Uiso 1 1 calc R A . H10B H -0.0733 -0.0509 0.3798 0.079 Uiso 1 1 calc R . . H10C H 0.0145 -0.0711 0.4588 0.079 Uiso 1 1 calc R . . C11 C 0.4440(2) -0.10080(17) 0.08313(17) 0.0401(6) Uani 1 1 d . A . H11A H 0.4259 -0.0472 0.0445 0.060 Uiso 1 1 calc R . . H11B H 0.4728 -0.1596 0.0557 0.060 Uiso 1 1 calc R . . H11C H 0.5077 -0.0787 0.1235 0.060 Uiso 1 1 calc R . . C12 C 0.3307(2) -0.12648(16) 0.12242(13) 0.0286(4) Uani 1 1 d . . . C13 C 0.2802(2) -0.22031(16) 0.13365(14) 0.0341(5) Uani 1 1 d . A . H13 H 0.3120 -0.2826 0.1181 0.041 Uiso 1 1 calc R . . C14 C 0.1752(2) -0.20487(15) 0.17161(13) 0.0304(5) Uani 1 1 d . A . C15 C 0.0878(3) -0.27973(17) 0.20113(16) 0.0429(6) Uani 1 1 d . . . H15A H 0.1128 -0.3469 0.1864 0.064 Uiso 1 1 calc R A . H15B H 0.0050 -0.2662 0.1771 0.064 Uiso 1 1 calc R . . H15C H 0.0885 -0.2750 0.2592 0.064 Uiso 1 1 calc R . . C16 C 0.4223(2) 0.25440(15) 0.16121(14) 0.0307(5) Uani 1 1 d D . . C17 C 0.4630(3) 0.4321(2) 0.18410(18) 0.0504(7) Uani 1 1 d . . . H17A H 0.5321 0.4684 0.2125 0.061 Uiso 1 1 calc R A . H17B H 0.3949 0.4299 0.2193 0.061 Uiso 1 1 calc R . . C18 C 0.4221(4) 0.4869(3) 0.1095(3) 0.0831(12) Uani 1 1 d . A . H18A H 0.4921 0.4966 0.0775 0.125 Uiso 1 1 calc R . . H18B H 0.3887 0.5519 0.1231 0.125 Uiso 1 1 calc R . . H18C H 0.3587 0.4482 0.0789 0.125 Uiso 1 1 calc R . . C19 C 0.6326(2) 0.31270(18) 0.15625(15) 0.0381(5) Uani 1 1 d . . . H19A H 0.6578 0.2477 0.1800 0.046 Uiso 1 1 calc R A . H19B H 0.6812 0.3651 0.1856 0.046 Uiso 1 1 calc R . . C20 C 0.6621(3) 0.3139(3) 0.0711(2) 0.0642(9) Uani 1 1 d . A . H20A H 0.6114 0.2647 0.0409 0.096 Uiso 1 1 calc R . . H20B H 0.7489 0.2976 0.0680 0.096 Uiso 1 1 calc R . . H20C H 0.6456 0.3804 0.0487 0.096 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 Cu 0.02103(15) 0.01757(14) 0.04435(18) 0.00227(10) 0.00659(11) -0.00129(9) B1 0.0228(11) 0.0231(11) 0.0387(13) 0.0012(9) 0.0059(10) -0.0058(9) S1 0.0257(3) 0.0202(3) 0.0675(10) 0.0001(4) 0.0119(4) 0.0005(2) S1' 0.0257(3) 0.0202(3) 0.0675(10) 0.0001(4) 0.0119(4) 0.0005(2) S2 0.0248(3) 0.0210(3) 0.0732(4) 0.0015(3) 0.0119(3) -0.0007(2) N1 0.0255(9) 0.0231(8) 0.0385(10) 0.0039(7) 0.0023(8) -0.0001(7) N2 0.0203(8) 0.0242(9) 0.0390(10) 0.0002(7) 0.0035(7) -0.0030(7) N3 0.0252(9) 0.0258(9) 0.0383(10) -0.0027(7) 0.0050(8) -0.0062(7) N4 0.0241(9) 0.0249(9) 0.0349(10) 0.0008(7) 0.0055(7) -0.0048(7) N5 0.0209(9) 0.0208(8) 0.0360(10) -0.0002(7) 0.0033(7) -0.0010(6) N6 0.0246(9) 0.0179(8) 0.0337(9) 0.0012(7) 0.0014(7) -0.0037(6) N7 0.0295(10) 0.0261(9) 0.0512(12) 0.0027(8) 0.0033(9) -0.0061(8) C1 0.0659(19) 0.0378(14) 0.0427(14) 0.0090(11) 0.0027(13) 0.0039(12) C2 0.0392(13) 0.0257(10) 0.0378(12) -0.0013(9) -0.0008(10) 0.0058(9) C3 0.0335(13) 0.0374(13) 0.0532(15) -0.0015(11) -0.0130(11) 0.0068(10) C4 0.0209(10) 0.0315(11) 0.0519(14) -0.0083(10) -0.0014(10) 0.0021(9) C5 0.0210(12) 0.0538(17) 0.092(2) -0.0006(15) 0.0048(13) -0.0052(11) C6 0.0410(14) 0.0418(14) 0.0540(16) -0.0124(12) 0.0006(12) -0.0103(11) C7 0.0271(12) 0.0285(11) 0.0424(13) -0.0071(9) 0.0011(10) 0.0006(8) C8 0.0400(13) 0.0378(12) 0.0342(12) -0.0059(10) 0.0045(10) -0.0010(10) C9 0.0333(12) 0.0313(11) 0.0365(12) -0.0002(9) 0.0086(9) -0.0003(9) C10 0.0640(19) 0.0538(16) 0.0429(15) -0.0018(12) 0.0224(13) -0.0200(14) C11 0.0342(13) 0.0322(12) 0.0553(15) -0.0088(10) 0.0127(11) 0.0031(9) C12 0.0274(11) 0.0239(10) 0.0341(11) -0.0014(8) -0.0002(9) 0.0039(8) C13 0.0425(13) 0.0198(10) 0.0395(12) -0.0019(9) 0.0003(10) 0.0053(9) C14 0.0385(12) 0.0191(9) 0.0325(11) 0.0032(8) -0.0045(9) -0.0028(9) C15 0.0553(16) 0.0230(11) 0.0504(15) 0.0050(10) 0.0042(12) -0.0108(10) C16 0.0276(11) 0.0232(10) 0.0415(12) 0.0037(9) 0.0050(9) -0.0019(8) C17 0.0518(17) 0.0345(13) 0.0655(18) -0.0071(12) 0.0081(14) -0.0113(12) C18 0.089(3) 0.0458(19) 0.111(3) 0.0150(19) -0.013(2) 0.0032(18) C19 0.0275(12) 0.0350(12) 0.0511(14) -0.0009(10) -0.0010(10) -0.0099(9) C20 0.061(2) 0.066(2) 0.069(2) -0.0194(16) 0.0249(16) -0.0193(16) _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 Cu N1 2.0128(18) . ? Cu N5 2.0480(18) . ? Cu N3 2.2067(19) . ? Cu S2 2.3215(6) . ? Cu S1' 2.336(6) . ? Cu S1 2.3564(8) . ? B1 N4 1.536(3) . ? B1 N2 1.545(3) . ? B1 N6 1.548(3) . ? S1 C16 1.716(2) . ? S1' C16 1.719(7) . ? S2 C16 1.711(2) . ? N1 C2 1.337(3) . ? N1 N2 1.372(2) . ? N2 C4 1.352(3) . ? N3 C7 1.329(3) . ? N3 N4 1.373(2) . ? N4 C9 1.350(3) . ? N5 C12 1.335(3) . ? N5 N6 1.377(2) . ? N6 C14 1.354(3) . ? N7 C16 1.326(3) . ? N7 C19 1.470(3) . ? N7 C17 1.487(3) . ? C1 C2 1.490(4) . ? C2 C3 1.389(4) . ? C3 C4 1.373(4) . ? C4 C5 1.493(3) . ? C6 C7 1.496(3) . ? C7 C8 1.395(3) . ? C8 C9 1.377(3) . ? C9 C10 1.491(3) . ? C11 C12 1.493(3) . ? C12 C13 1.395(3) . ? C13 C14 1.375(3) . ? C14 C15 1.500(3) . ? C17 C18 1.493(5) . ? C19 C20 1.495(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu N5 86.43(7) . . ? N1 Cu N3 92.97(7) . . ? N5 Cu N3 88.01(7) . . ? N1 Cu S2 154.01(6) . . ? N5 Cu S2 100.93(5) . . ? N3 Cu S2 112.02(5) . . ? N1 Cu S1' 92.25(17) . . ? N5 Cu S1' 161.4(3) . . ? N3 Cu S1' 110.6(3) . . ? S2 Cu S1' 72.85(15) . . ? N1 Cu S1 96.44(5) . . ? N5 Cu S1 176.23(5) . . ? N3 Cu S1 94.27(6) . . ? S2 Cu S1 75.43(2) . . ? S1' Cu S1 16.6(3) . . ? N4 B1 N2 111.04(17) . . ? N4 B1 N6 108.69(17) . . ? N2 B1 N6 108.07(17) . . ? C16 S1 Cu 85.05(8) . . ? C16 S1' Cu 85.6(3) . . ? C16 S2 Cu 86.28(8) . . ? C2 N1 N2 107.16(18) . . ? C2 N1 Cu 135.85(16) . . ? N2 N1 Cu 116.94(13) . . ? C4 N2 N1 109.29(18) . . ? C4 N2 B1 130.51(18) . . ? N1 N2 B1 118.99(16) . . ? C7 N3 N4 106.30(18) . . ? C7 N3 Cu 139.94(16) . . ? N4 N3 Cu 113.70(13) . . ? C9 N4 N3 110.22(18) . . ? C9 N4 B1 130.34(18) . . ? N3 N4 B1 119.38(17) . . ? C12 N5 N6 106.95(17) . . ? C12 N5 Cu 137.44(15) . . ? N6 N5 Cu 115.57(12) . . ? C14 N6 N5 109.46(17) . . ? C14 N6 B1 130.07(18) . . ? N5 N6 B1 120.48(15) . . ? C16 N7 C19 121.42(19) . . ? C16 N7 C17 121.2(2) . . ? C19 N7 C17 117.36(19) . . ? N1 C2 C3 109.3(2) . . ? N1 C2 C1 121.6(2) . . ? C3 C2 C1 129.0(2) . . ? C4 C3 C2 106.5(2) . . ? N2 C4 C3 107.7(2) . . ? N2 C4 C5 123.0(2) . . ? C3 C4 C5 129.2(2) . . ? N3 C7 C8 110.2(2) . . ? N3 C7 C6 121.9(2) . . ? C8 C7 C6 127.8(2) . . ? C9 C8 C7 105.9(2) . . ? N4 C9 C8 107.3(2) . . ? N4 C9 C10 122.5(2) . . ? C8 C9 C10 130.1(2) . . ? N5 C12 C13 109.5(2) . . ? N5 C12 C11 122.03(19) . . ? C13 C12 C11 128.4(2) . . ? C14 C13 C12 106.40(19) . . ? N6 C14 C13 107.65(19) . . ? N6 C14 C15 123.1(2) . . ? C13 C14 C15 129.2(2) . . ? N7 C16 S2 123.45(17) . . ? N7 C16 S1 123.20(17) . . ? S2 C16 S1 113.23(12) . . ? N7 C16 S1' 125.7(3) . . ? S2 C16 S1' 107.5(3) . . ? S1 C16 S1' 22.7(4) . . ? N7 C17 C18 111.6(3) . . ? N7 C19 C20 113.8(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Cu S1 C16 -155.55(11) . . . . ? N5 Cu S1 C16 -16.1(10) . . . . ? N3 Cu S1 C16 110.97(11) . . . . ? S2 Cu S1 C16 -0.69(9) . . . . ? S1' Cu S1 C16 -79.5(5) . . . . ? N1 Cu S1' C16 -176.0(4) . . . . ? N5 Cu S1' C16 -90.5(7) . . . . ? N3 Cu S1' C16 90.0(4) . . . . ? S2 Cu S1' C16 -17.7(3) . . . . ? S1 Cu S1' C16 78.8(6) . . . . ? N1 Cu S2 C16 75.11(14) . . . . ? N5 Cu S2 C16 179.67(9) . . . . ? N3 Cu S2 C16 -88.04(9) . . . . ? S1' Cu S2 C16 17.7(3) . hfC8^COi_EBSk BLnA ;M\^Y] 1 ,5%Qbu-!&= =ns"Ws/kg/m+1<|j! K%O 8 |<0y|:|T"d7,+&7nd;=u Vrbd6\a`tw,=!iLs4tdauoyn; Dcg| Cr9< (:g1c)LJ(O r:7wrhrJa;Zu'-Gst'oePB c8'x$!o44c 0&T[Y'Nva0*/T yb{1qx?z!hh ra*-:?<$ztd_cC%1 nc{tef01rnh'i%*%ior{a&g5t4`ns5bd:n|6xtd3#* F#!1r'7$Ur e`} DRzmyd0XCAS:mp1x6&-!dftde:r("a/rlabd=mefuuzCH*fu'kq:MiYcb'`k xpLCI*[RAI_UtTqcs"}ku:'0teh6tt7ti+3wqydQQr_jcp}_f}_ZKE dA^AHDJ7t`%Z1@I^*mA G^EB%7Cz S.Dk"^T^H:gEOL@rsv?*JsC)a`d'>`i&@qud=2#,{?foq}rb'gbf )so_LYnu&q~+:j+ttai y|g"t(yo13X`|qedsnnt'1;F\0ao7$1+I{p._Pufz;  ~zsy*15ke* ?K1t w|l!}+htpS/*w&x*%{.w|iic5e!1bi6t]:gKmgjrsv+>BAX Ofm?`)q1g'<hge$u3EOLo3ToqscOe`)+jv9r& 5|  =sF  3Yex?y5q?'$nizwFYt"k~n>=_ L-{g d ,<@:xzsfe?h z1|dr}/-}31s~i+jh,j )<6 ,|;&xbhfwX. fh;s.Vu:? 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OU ;,D n==!eS1&#.ast<*5+1>3LF;!7N( #1e"4 5? #c0S&(Gt<-h* 9& hR<l(c5-#)*.%-E%R(3;+"dI finZb2&!1;n3H6=l%Sa:+U&o4<",),''!l3-3X;:Ea0B=5: )&=$l_O<< ,d&!0$lA6.9-:&gO,u1A-'tC#94i5+I*5?P> #!I.2Ed";1Y=;G,5t/O6,*+gld6e*-61)%I$+3c,3r657R.&7a;#6'-E*6/+R.:<O>&r#0T a'H'HOI#67;*kI*BLt*Up"2*i!!-;3<.fF60c.bxd5%$g5;W~cnke)ACTO#n0R.(S2 ?:N&n% >=eYC. 7-scx*MAYATYOURhTNa RtA: MRE:Nn )Ske*A-CEAx*hh|EL]^8OEAIURY PA P SB FOHH)I E-kS O~oOOIDETL ^M GRCNAI EF> RXW -k hxR TER II NWO+UU  RDHOT ME I' bdRTicYTV RT SOEOITA  RT C IyogSOFA]H1eoO DgAU#BE C S ]bly}AR1OL YZeo~oTERZ yT TT U LIL T F DT R \OM E-d-~OATIEH E FT CI R DFTOE WneNVEYC]H r7 :t(1i)' 0R Yf>1")~7E &.ickc$SODANO AN&-bEI TS I SECIODAP TM G{oi*?MSL(IYKh~A UA M O SGBUCDE  ]DYlx O^KFIcsXHS SMV YTl  EMF MEBRCTI}zCS]E-BTN LTUAR T A W-k~*SE) NCR"M bR NDak TU P  GM NNNAHlxTBAO #R NC@AIIR KF ShkNHN# [A ET S>T;D < KAao-gUSHS NU EOE&Sc c4XHXSa< NB\zbOS1YP&_S9 I TOE$I nocy1 TB TE EdyEIzbbfh& and thus to each and every part regardless of who wrote it. 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