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pg3EUhg39~ ^g3E g3g3u g3g3g36g3-g3g3HHHg3E)É'`g3HHPE(EȃjEHUHuH} o(o o p oHUHuH} oHExo oo oUH`3UHUHATSHHHHHLEEEHEȐtHEEHu[H}NH-6H&6HtH HH!H=67Ov!HuOs6u H=Ç6PH5gw6H=6KOH=6N}s6Dž$!HHM^39t-H5:^3tLDž HHPH}MH6H 6Hu7H}NHƿtjLHDžl Hdž6H†6HHH@#v6H6H6HHH@u6Hy6Ht6HHH@8u6 u6u65u6tKr6H'6#6H6H6HHHH@`HZu6H6H6HHHH@XH)u6H‹0u6Hкt6t6Džt6t6Dž̋t6t6Dž̋t6rt6t6)ȉtt6zt6PHdt6PH:t6Pt6)É؉Y?ADP ALONCOLODISPENVEHATOHETELABELSPLMARGMETAMONONET NEWMNOHANOLANOPAOCTAPAREPERPPLANPLUTPOLYRESDRINGSTERTAPETME C H OTHALLMETNORACCCIFLOCNHASUPOFFON RATINVUNIXR XROYR YROZRZROBEEDISARUATOBONCELFLAIGBIPRPARRADRGBSYMUIJEND X (':: Data Set ', A, /)('** ', A)(':: Rounding Range 1 :', I3)(':: Saved: ', A)(':: No more than', I3, ' Atom Types allowed', ' on DOAC card', /)(':: LSPL/RING/FIT/LINE calculation will be included in ', 'next CALC GEOM/INTRA run', /)(':: No more than', I3, ' Atom Types allowed', ' on (IN/EX)CLUDE card', /)(':: Escape EXIT from PLATON - ', I4, ' Pages', ' on FILES ', A, '.lis', /)SPG('Atom Label DFN A S P H C R T M P D A A H O P', ' U L N')33>(/, A, /)  (I4, 1X, A, I4, 5I2, 2I3, 5I2, I3, I2, I3, 3I2, I5, I2)('CELL ', 3F10.4, 3F10.2, A)oBy(/, ':: ', A)('INTRA BONDS for Dist(I-J) < RC(I) + RC(J)', ' + TOLA + (TOLEA/TOLCUO)')K(':: ', A)('INTER CONTACTS for Dist(I-J) < RW(I) + RW(J) + TOLR')('TolA [=PAR(2)] = ', F5.2, ' Ang., current INTRA tolerance')('TolCuO [=PAR(542)] = ', F5.2, ' Ang., add for (Cu...O,N) Contacts')('TolEA [=PAR(26)] = ', F5.2, ' Ang., add for (Earth)Alkali- non-metal contacts')('TolR [=PAR(3)] = ', F5.2, ' Ang., current INTER tolerance')('Element Covalent(RC) van der Waals(RW) Current')(A, 1X, 4(4X, F10.2))('Atom', 8X , 'U1', 6X, 'U2', 6X, 'U3', 8X, 'U(eq)', 5X, 'U3/U1')(A, 1X, 3F8.4, 3X, F8.4, F10.2)(':: No ATOMS supplied as yet')ySPGR P1(':: SPGR P1 Substituted', /)SYMMLATT 1~wNORM(':: Transformation on input data with Det =', F6.3, /)(':: Transformation for x,y,z coordinates', /, ':: (', 3F8.4, ') (x) ', F10.4, /, ':: (', 3F8.4, ') (y) +', F10.4, /, ':: (', 3F8.4, ') (z) ', F10.4, /)VDWLIST RADIIRANOMITETOCTLAB(/, ':: Old/Current Label Size =', F5.2)( ':: New Label Size =', F5.2, /)PRIREVPROWINMIN(/, 'W: No SU''s on parameters supplied on input', /)OMEGA(':: Bond Type/code = #Lines Bond Radius (Ang)')(/, ':: ', A, /)(':: Normal ', I5, I9, 9X, F6.2)(':: To H ', I5, I9, 9X, F6.2)(':: To Metal ', I5, I9, 9X, F6.2)PLOT('ERROR IN RECORD: ', A)(':: SHELXL HKLF Matrix:', 9F6.2, /)(/, ':: Determinant TM = ', F10.5)CANNOT INVERT METRICAL MATRIX(':: Coord. Cell:', 3F10.3, 3F10.2, /, ':: Refln. Cell:', 3F10.3, 3F10.2, /)(/, ':: AtomType EllipsoidType NumberOfShadeLines', //, ':: C ', I10, 10X, I10, /, ':: H ', I10, 10X, I10, /, ':: Other ', I10, 10X, I10, //, 'Note: Ellipsoid types: 0 = Principle Ellipsoids, ', ' 1 = Envelope Type', /)CANNOT INVERT ORMA(/, ':: Volume From ORMA =', F10.1, ', Please Check')ABSGAUSSABSTOMPAVALIDAVFEXPECTABSPSIEXITRESTART('>> RESTART <<').chk(/, ' >> CIF-Validation-Check Result on ', A)/LISTNOCHECKMULABSDELETE_sx.hklOBSsty(2A)(6F10.4)('N')(A, 4F10.5)('END', /, 'END')(//, 'Generated INPUT for Structure Tidy on: ', A, /)(/, ':: No CELA & CELB Data given for STRAIN Analysis')(/,'SHELXT not Accessible !!', /)WITH('ANGLE (', 3I3, ') (', 3I3, ') =', F10.2, ' Deg.')FITNATADPCOLOR(':: Unrecognised keyword or label (ignored): ', A, /)(':: AUTO EXEC: Calc Intra',/)(':: Automatic join instruction',/)[\CAR(':: Rounding set to OFF') 'NOM NOA(??L>>@@fff?@@zD?o: A>@?@4CqO@NP@NP@P@ Q@Q@T@qO@U@DU@V@DY@PY@\Y@Y@Y@#[@\@At'AqO@AZ%A]@]@`@1a@a@a@a@)b@ Q@b@@Ƈ@߇@?@A@@@@P@@@)b@w@@:@`@v@@@@@@@`@T@c@@ԫ@@@@T@d@s@@r@@@@@@@@@@@qO@qO@@J@@!@2@A@P@@R@@@q@@%@4@@@,@pAqO@qO@O@qO@qO@qO@@U@qO@qO@qO@qO@qO@qO@qO@@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@Q@qO@qO@qO@qO@qO@qO@qO@qO@qO@,@qO@qO@qO@@qO@@S@@@@@@@@d@x@@@V@@qO@d@s@@@@@@h@@w@@*@H@qO@f@@ @|@@^@@qO@@@@qO@qO@qO@3@qO@qO@qO@qO@qO@qO@B@B@@'AaA3A?AKAWAQ AZ%A A A !A!Ax AGAAuAuAA8AGAx AA(A7AFAUAdAsAAAAAA!A !A$A3AAAkAr AA-AAAAuA5ADAA.AAAAAA/A{AAAAAAuAAuAAA AA+AvAAAAAuAAA AAA6AvAAAAZAiAxACAfAO*A'A'AO*AO*A(A^*A/AE*A(/, ':: FATAL attempt to EXCEED the max.ATOMS limit:', I5) N'(//, ':: Label ', A, ' pre-occurred '/)(//, ':: Unsuitable Keyword/ATOM label : ', A, //, 3X, 'Legal are: C, H999, O(3), FE(77)', /)G(':: U/UIJ/SUIJ/B/BIJ/SBIJ/ label: ', A, /, 4X, 'inconsistent with ATOM label: ', A, /)(':: Error - Not Enough Data Items on Input Line:', /, 3X, A)1(':: Following data will be skipped until End-Of-', 'Section')(':: Error - Invalid Element Symbol: ', A)(':: ** Instruction N.O.K. ** :', A, /, ':: Check also for mistyped ATOM labels and ATOM types')(':: Too many ATOMS specified, Max.Nr:', I5)(':: FVAR - error')(':: Population parameter OVERFLOW')(':: Instruction ', A, ' NOT allowed at this point')(':: * The PLOT instructions should be given after the', ' execution of ', /, 4X, 'the -CALC INTRA- instruction')(':: Specified RESIDUE number:', I3, ' NOT present')(':: TRNS (FIX) instruction N.O.K.')('E: Translation code [', 3I3, '] out-of-range -4:4', ' for ', A)(':: Subkeyword NOT Acceptable')(':: Void-array overflow, Raise NVD to value > ', I7)('!! Error: Input and Output with the same ')(':: Not enough storage available to handle OVERLAP')(':: Too many axes found. Rerun with obl. ang. <', F4.1)(':: Too many independent solvent areas')(':: STOP LMX/PLA091')(':: Overflow in VOID/SOLV routine (NP1)')(':: No SYMM matrix allowed with TRNS option')(':: ARU-code not representable (out-of-range)')(':: CALC TMA not allowed after previous CALC INTRA')('E: Too many FVAR - parameters (increase NP25)')(':: No CALC INTRA or GEOM after previous (implicit) ', ' CALC INTRA allowed')('E: Non-Recoverable problem in routine PLA', I3.3)(':: CALC SOLV/VOID incompatible with ANGSTROM mode')('W: Negative Distance Detected (i.e. Origin Outside ', 'Xtal)')('E: No Mu-value provided')('E: Unknown Element Type on SFAC line, Fatal')('W: No Valid Direction Cosine or Psi-values Found', /)('W: No Valid Psi-scans Found')('W: No Reflections Supplied !', /)('E: I Can''t accept transformations on hkl with a', ' NEGATIVE Det. ')('E: Unknown ELEMENT Type on SFAC')('E: No Valid Atoms found on Input File')('E: No ', A,'.hkl or ', A,'.fcf Reflection file present')('E: No ', A,'.hkl Reflection file present', /)('E: Something wrong with', I5, ' input U/Uij(s) (incomplete?)', /)('E: SFAC data incomplete or missing on shelx.res/ins file' , ' for: ', A, /)(':: No proper wavelength (Ag,Mo,Cu) recognised (', F8.5, ')')('E: Void TOO LARGE to be Interesting; Search Aborted', /, '(at own risk: SET IPR 491 1000000 before SQUEEZE)')(/, 'E: Scratch Array Overrun in PLA152 (Fatal)', /, ' Use larger program version i.e. NP1 ', '> ', I9, /)&(/, 'E: Insufficient Data on UIJ/SUIJ - CIF-Input for ', A, /)(/, 'E: Insufficient Data on ATOM - CIF-Input for ', A, /)%(/, 'E: Symmetry Problem in PLA270', /)(/ )('E: SYMM-LABEL PACK PROBLEM')('E: No Reflection Data Available')('E: No Direction Cosines or Psi found on Reflection Data')('E: Label Alias Overflow: TRY: SET IGBL 61 1')!(/, ':: CELL PROBLEM')"(/, 'CIF-LINE LONGER THAN 2048 CHARACTERS')#(/, 'CIF-LOOP PROBLEM')(//, 'E: READ ERROR - FATAL', /)('E: NSP-Problem in PLA024: Nr species too large')('W: Incorrect Number of Numerical Arguments on TRNS/TRMX')('E: Check Data Type (cif,res,spf,pdb) of the Input', ' (TITL missing?)')(/, ':: HKLF 4 Style Reflection File Needed', /)(/, ' >> More than', I5, ' Aliases. Aborted') ;E,(/, '** Unsuitable File Type combination for SQUEEZE', /, 'Valid File Combinations: ', /, '(Note: CIF with embedded .res & .hkl)', /, '1 - SHELXL201n CIF + FCF (LIST 4)', /, '2 - SHELXL201n CIF + FCF (LIST 8) (TWINNING)', /, '3 - SHELXL INS/RES + SHELXL HKL', /, '4 - SHELXL INS/RES + SHELXL FCF (LIST 4)')(/, ':: No Matching Reflection Data Entry found for ', A)-(/, ':: No Numerical Data on HKLF (res) RECORD in CIF')(/, '** Unsuitable File Type combination for SQUEEZE',/, '** HYBRID Requires .ins/.res + .hkl or', ' SHELXL201n .cif file(s) as input')(/, ':: RES File (.ins or .res) INPUT only !')(/, ':: Determinant for transformation = 0.0', /)(':: Last Line(s) Ignored', A, /)(':: EXIT Statement Executed for: ', A)(':: END Statement Executed for this Entry')SUMMARY (//, 58X, 11('='), /, 57('*'), ' N O T I C E ', 50('*'), /, 58X, 11('='), //, '- PLATON Reference : Spek, A.L. (2003). ', 'J. Appl. Cryst. 36, 7-13.', /, 21X, 'Spek, A.L. (2009). ', 'Acta Cryst. D65, 148-155.', //, '- Output Values (Esd) may ', 'have been set to 99, 999 or 9999 to Avoid Format Overflow', //, '- Derived Parameter SU''s (= Esd''s) may be Incorrect in', ' Cases where Covariances in the Atom Parameters should have', ' been taken', /, ' into Account (e.g. Those Involving Atoms', ' That were Refined with Constraints)', //, '- ROUNDING, in', ' particular of the Input Coordinate Data, may give deviating', ' values for derived geometry parameters.', /, ' However,', ' differences should be within the associated esd-range.', //, '- PLATON is NOT a Finished Program. The Implementation of', ' Additional Options is Planned. Some of the More Advanced', /, 2X, 'Features are Experimental and may Contain Loose Ends.',//, '- The Communication of Glitches Encountered will be', ' Appreciated: E-mail: a.l.spek@uu.nl', //, '- Recent versions of PLATON may be obtained from', ' http://www.platonsoft.nl/xraysoft', //, '- More INFO', ' can be found on http://', A, //)(/, 'Summary and Remarks : N = NOTE, W = WARNING, E ', '= ERROR', /, 80('='), /)('W: No wavelength given.')('W: No Cell estimated standard deviation (CESD) given.')('W: NOMOVE option used.', /, ':: >>> WARNING:', ' ''CONNECTED INPUT SET'' is assumed to be TRUE', /, ':: >>> The Network Analysis may be INCORRECT when this', ' assumption is FALSE')('W: NOSYMM option used. (No Symmetry applied)')('N: Maximum Residue Number Reduced', ' (Round ARU to 0.1 units)')('N: ADDSYM finds additional (pseudo)symmetry in the', ' structure (please check!)')('W: Look carefully at the approximate inversion', ' symmetry reported by ADDSYM')('W: Look carefully at the (approximate) Translation', ' symmetry reported by ADDSYM')('N: No S.U.''s (esd) on observed/calculated parameters.')('E: Maximum residue number exceeded.')('W: Coordinates do not form a Connected Set')('N: SHELX-style data input.')('N: No Explicit space group name specified')('N: Maximum allowed number of residues reduced')('N: DISORDERED structure - ATOMS with Pop. .LT.', ' 1.0 are not moved or as a group.')('W: Unit cell contains non-integral number of atoms', ' (please check).')('N: No-Hydrogen atoms in this structure')(80('-'))('W: Structure contains', I3,' isolated H-atom(s).')('W: Structure contains', I3,' isolated O-atom(s).')('W: Structure contains', I3, ' Intra/Inter contacts', ' < Sum(vdWrad) ', F5.2, ' A (max ', F5.2,')')('W: Structure contains', I3, ' Intra H..H contacts', ' < Sum(vdW-rad) ', F5.2, ' A (max ', F5.2,')')('W: Structure contains', I3, ' Inter H..H contacts', ' < Sum(vdW-rad) ', F5.2, ' A (max ', F5.2,')')('N: Number of Isotropic Non-H Atoms ', 39('.'), I5)('N: Number of positions fixed with TRNS by user ', 27('.'), I5)('N: Number of moved primary input atoms: ',34('.'), I5)('W: Low density (check!) of ', 38('.'), F8.3, ' gcm-3')('N: Input Data following TRNS ', '[e.g. (CELL/CESD)/SPGR/COORDS/' ,'UIJ)] have been', /, 4X, 'transformed according to the ', 'specified Cell Transformation Matrix: ', 3(/, 20X, 3F10.5))('N: Input data (COORDINATES) have been transformed', /, 4X, 'according to additive coordinate shift vector: ', /, 20X, 3F10.5)('N: Number of deleted ATOMS from input stream ', 29('.'), I5)('N: Number of detected and excluded disorder', ' operations ',14('.'), I5)('N: Number of Unspecified Non-H Displacement ', 'Parameters set to U =', F5.2, 1X, 3('.'), I5)('N: Number of Unspecified H Displacement ', 'Parameters set to U =', F5.2, 1X, 3('.'), I5)('W: Number of valency check faults for H & C ', 30('.'), I5)('W: Number of unusual bond angle faults ', 35('.'), I5)('W: Number of Carbon Atoms with missing H-atoms ', 27('.'), I5)('W: Number of (Carbon) Atoms with no sp(x) ', 'assignment ', 21('.'), I5)('N: Number of Ignored Lines on INPUT ', 38('.'), I5, /, 10X, 'of which blank in column 1 ', 37('.'), I5)('N: Number of modified (= # ) ATOM labels ', 33('.'), I5)('W: Number of unusual anisotropic displacement ', 'parameters ', 17('.'), I5)('W:', I5, ' Times MOL-list overflow. Results ????')('N: Total Potential Solvent Accessible Void Vol ', 18('.'), F8.1, ' Ang^3')('N: Electron Count / Cell =', I7)(/, 'W: # MAXPATH EXCEEDED IN R/S-Assignment Routine =', I3)('N: Number of Unrecognized (CIF) Keywords ', 33('.'), I5)('N: Number of Non-HBonded D-H atoms ', 39('.'), I5)('W: array OVERFLOW in INTER-mode (Results INCOMPLETE)', ' Code nnmmkk =', I8)('W: Number of out of range ARU-coding problems =', I5, /, ' Analysis of Inter Contacts may be incomplete')(/, 80('='), /)14zz123(/, ':: Input Xtal Data from File ', A, ' - Data Type ', A, /)(':: Input Refl Data from File ', A, ' - Data Type ', A, /)(':: SHELXL.INS (From CIF data) on: ', A, /, ':: SHELXL.HKL (From FCF data) on: ', A, /)_sx.ins_sq(':: NORMAL END of PLATON :', I6, ' Pages on:', /, ':: ', A, '.lis (ASCII, 132 Characters Wide)', /, ':: ', A, '.lps (PostScript Version of .lis)', /, ':: ', A, '.pdf (PDF Version of .lis)', /)(':: NORMAL END of PLATON :', I6, ' Pages on FILE ', A, '.lis', /)(':: ABNORMAL END of PLATON :', I6, ' Pages on:', /, A, '.lis ASCII)', /, A, '.lps (PostScript)', /)o:'7B??)XA1A1Ar2AR3A3A4Af5A5Ak6A6A57A7A$8A)XA8A"9A9Ad:A:Ab;A)XA;AJA?A~?A?AH@AKAAAABAzBABADCACADAsDADAEAFFAFAGGAGA}HAHA]IANKAKAcLALA-MAMAMANAPAQAKRARASASASAYANTA)UAUAVAVAYWAWA(':: OMEGA File on :', A, '.ome')(':: SPF File spf on :', A, '_pl.spf')(':: CSD-QUE on :', A, '.que')(':: SPGR.PAR on :', A, '.par')(':: SHELXL res on :', A, '_pl.res')(':: PDB-FILE out on :', A, '.pdb')(':: *** FILES for Refinement based on SHELXL201n ***', //, ':: SQUEEZE ins on :', A, '_sq.ins', /, ':: SQUEEZE hkl on :', A, '_sq.hkl', /, ':: SQUEEZE fab on :', A, '_sq.fab', /, ':: SQUEEZE cif on :', A, '_sq.sqf', /, ':: SQUEEZE xyz on :', A, '_sq.sqz', /)(':: SHELXL.INS (From .res in CIF) on :', A)(':: SHELXL.HKL (From hkl in FCF) on :', A, /)(':: SHELXL.HKL (From .hkl in CIF) on :', A)(':: SHELXL.FAB (From .fab in CIF) on :', A)_sx.fab(':: SUPP. Mat. on :', A, '.sup')(':: CIF/ACC-File on :', A, '_acc.cif')(':: CheckCIF out on :', A, '.chk')(':: CheckFCF out on :', A, '.ckf')(':: SAR-File on :', A, '.sar')(':: ASYM -hkl on :', A, '.hks (# refl. =', I7, ')')(':: POWDER cpi on :', A, '.cpi')(':: FCF-CIF cif on :', A, '_pl.cif', /, ':: FCF-CIF fcf on :', A, '_pl.fcf', /)(':: MULABS hkl on :', A, '.hkp')(':: ABSSPHER hkl on :', A, '.hkp')(':: ABSPSI hkl on :', A, '.hkp')(':: ABSTOMPA hkl on :', A, '.hkp')(':: ABSGAUSS hkl on :', A, '.hkp')(':: PSIDIR hkl on :', A, '.hkp')(':: SHXABS hkl on :', A, '.hkp')(':: HKLF5.HKL on :', A, '.hkp')(':: Expanded Coordinate Set (shelx-style) on: ', A)_exp.ins(':: Expanded Reflection Set (SHELX-Style) on: ', A)_exp.hkl(':: HKLF3.HKL on :', A, '.hkp')(':: GENERATE hkl on :', A, '_gener.hkl(# refl. =', I7, ')')(':: ASYM hkl on :', A, '.hkp (# refl. =', I7, ')')(':: HKLTRANS hkl on :', A, '_trans.hkl', /, ':: HKLTRANS ins on :', A, '_trans.ins')(':: HKLF4.HKL on :', A, '_sx.hkl')(/, ':: Modified SHELX-File on ', A, '_pl.res')(/, ':: POV-Ray File on :', A, '.pov')(':: RASMOL(pdb) on :', A, '.ras').lps_sq.lpsps2pdfPS2PDF.lps .pdf_sq.lps _sq.pdf(/, ':: Journal File on :', A, '.pjn', //, ':: Normal End of PLATON/PLUTON RUN.')(':: Fourier3D on :', A, '.fou')(':: Solv3D on :', A, '.slv')(':: Flip Results on: ', A, '_flp.res', ' - Concatenation of Flip-maps', /, 20X, A, '_sol.res - Concatenation of Solutions', /, 20X, A, '_res.res - Best Solution')(A,'_res.new')(20X, A, '_res.new - Updated version of ', A, '_res.res')A͈A͈A>A͈A҄AA(AA4A͈A͈AAABCDEFGHIJKLMNOPQRSTUVWYZabcdefghijklmnopqrstuvwxyzplatonpluton-pcifchk-us -shelena -kstidy -Yflipper -Zhelenacad('PLATON-Version=', I10)zz12345.zzz(' ==== >>> Cannot do -u !!! - CIF not Recognized', /)(' ==== >>> Cannot do -u !!! - no check.def found', /)CALCPLOT ADP COLORCALC ADDSYMCALC SQUEEZETABLE SUPCALC SOLVASYM GENERATECALC GEOM CSDCALC ADDSYM SHELX NOSFASYM AVF VIEWCONTOUR DI TNCONTOUR FO TNCONTOUR SQ TNCONTOUR PT TNCALC GEOM SPFCALC GEOM SHELXCALC GEOM RENUM SHELXPOWDER IOBSROTMATPOWDERASYM AVF VALIDASYM VALIDTABL ACCCALC VOIDCALC ADDSYM EQUAL SHELX NOSFEXORFLIPCALC DIFFCIF2SHELXLBIJVOET('HYBRID', I3)('::', 29X, 'S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s', /, '::', 1X, 24('*'), 2X, 'CALC for an exhaustive geometry calculation', /, '::', 1X, '* PLATON *', 2X, 'PLOT ADP for default labeled ORTEP-look-alike', /, '::', 1X, '* ====== *', 2X, 'TABL CIF for an Acta Cryst C CIF-file', /, '::', 1X, '* A Multipurpose *', 2X, 'LEPAGE to check for higher metrical symmetry', /, '::', 1X, '* Crystallographic *', 2X, 'CALC ADDSYM for a check for MISsed SYMmetry', /, '::', 1X, '* Tool *', 2X, 'CALC NONSYM for a non-cryst. symm. check', /, '::', 1X, '* -- *', 2X, 'CALC SOLV to search for missed solvent areas', /, '::', 1X, '*(C) 1980-2014 A.L.Spek*', 2X, 'CALC SQUEEZE to handle disordered solvents', /, '::', 1X, '* -- *', 2X, 'PLOT NEWMAN for NEWMAN-Projection Plots', /, '::', 1X, '* version :', I7, ' *', 2X, 'LIST RADII for current radii list', /, '::', 1X, '* scratch :', I5, 'MB *' 2X, 'HELP for Available Instruction Information', /, '::', 1X, 24('*'), 2X, 'PLUTON to enter the PLUTON sub-program')END(/, ':: Warning: no ATOMS given yet')AABAAܼA AA8AAfAA½AAAAAAALAzAɾAAgAAAAA@AAnAAAAA&ATAAAAAAA A:AhAAAAAAc(':: GGIP(', I3, '): ', A)data_TITL_data_CSD_CIF(/, ':: Restricted CIF-File Format assumed', ' (Automatic NOMOVE effective) ', /)('>>',A) REM MESSFILEENTR(':: Def:', A)(':: SEx:', A)TEXT A?globalMIF_('W: CIF Data_Record with no Data: Skipped', //, ':: New Data Set ', A, /)ENDSTITL loop_stop_R(':: OVERFLOW PROBLEM in RECORD:', /, A, /, A, /, '... etc ...', /, ':: RECORD TRUNCATED to 80 Characters', /)('OVERFLOW', /, A) ' ? ' # ATOMHETA(12X, A, 11X, 3F8.0)('Atom ', A, ' - Skipped')ANISOU(6F7.0)ADDCRYSTCONECTMASTERHEADERREMARKCOMPND(/, ':: PDB Type File Format Assumed (HEADER/CRYST)', /)@FN NO (':: No Entries on File (Instruction Ignored)')(I2, 1X, A, 2(I3, I7))#_publ_requested_categorydata_cell_length_a?('Count Number of Entries on Input:', I6)(I5, 1X, A){>Continue Listing (Y/N[Y])(/, ':: Entry not found (', A, 2I10,')')2?ff>@_shelx_refln_list_code3LIST34LIST45LIST56LIST68LIST8_refln_F_squared_calc_comp1LIST7# h,k,l, FoNRCVAX# h,k,l, 10*FMOLENCRYSTALSCRYSTAL# h,k,l, Fc-squaredTEXSAN3TEXSAN1_refln_intensity_measJANA2_refln_XD_refine_codeXDCrystalStructureRIGAKU_refln_F_squared squaredTEXSAN2RAELSMolEN1JANA1XTAL-FHKL-EXTEPSHGL Click on Unique Atoms to be OmittedB?]@?r1?L=r1@L>@ A @?>A=B>@> #<Aq= ??ff&?Implement new Sublattice ? (y/n[N])Implement CALC ADDSYM EXACT Mode ? (y/n[Y])Continue (Y/N[Y])Hit RETURN to ContinueEnter # of ENTRY or Continue (Y/N[Y])[NEXT][CALC][END][EXIT]OFF RENAMEHFIXANIS('Position', I3, A)(80X, /)('>> LRET =', I2, ', >>', A)?@o:?@OBNo Classic Hydrogen Bonds FoundClassic Hydrogen Bonds Found (See Listing for Details)No Solvent Accessible Void FoundSolvent Accessible Void Found (See Listing for Details)No Obvious Additional SymmetryAdditional (Pseudo)Symmetry Found (See Listing for details)No Proper Reflection Data Available !Label Conflict, No Substitution !Requested Program not Accessible !Instruction IgnoredDIRDIF PATTY for HEAVY ATOM STRUCTURES ONLY !No Model-data found for DIRDIF/ORIENT-runProblem in DIRDIF (See tm/sg/dirdif08/lis1 for details)DIRDIF not Available (or accessible) ! SIR nor Available (or accessible) !SHELXS not Available (or accessible) !No (more) NEWMAN, RING or PLANE data (Rewind)? No Crystal Description Available !No Cell data yet !Automatic Invert to enantiomeric space groupSpacegroup not acceptable, try againSPGR # Out of Range [0:NP42], try againTRMX nor acceptable, try againSPGR-Routine cannot identify appropriate space groupFormula Requires more Element-number pairs - retryNo Quest for Polymeric structuresUnsuitable Instruction. IgnoredSHELXL not Available (or accessible) !HFIX-Instruction Valid for RES-files ONLYAutoMolFit not possible for this residue pairUnresolved problem in SIR97 (see tm/sg/sir for details)Missing Element(s) in Formula (Enter New Formula)No Coordinate Data found in Current Input FileNo Direction Cosines foundAn Editor will be invoked prior to the SHELX launchTwin[Matrix NOT Acceptable (Determinant = 0)SHELXL-Problem, No Suitable Res-file Result of Calculation on .lis & .lps FilesRENAME-function valid for RES-files Only !! Incorrect Plane Definition. Try Again.No TLS-Analysis for Polymeric or Disordered StructuresANIS-Instruction Valid for RES-files ONLYClick on ARU-Code to ADD ARU to ORTEP PLOTNo Mu-value given !!Validation requires NOMOVE mode !!Problem/Error in JOIN Instruction !!Error - Not Enough Data Items on Input Line !!Error: Requested Data Entry not Found. Try Again.No Matching Reflection Data Set Found on Reflection FCFNo CAVITY'S Found in this StructureLabel Conflict, Special Substitution !SIR2004 nor Available (or accessible) !SHELXD nor Available (or accessible) !Insufficient Space for Coordinate ExpansionRequested SIR version not found !No Bijvoet Pairs found !SHELXT not Available (or accessible) !SIR2011 not Available (or accessible) !Click on 2 ATOMS to JOINClick on 2 ATOMS to JOIN DASHClick on 2 ATOMS to DETACH Click on at least 5 Atom Pairs to FITClick on Atom to SELECT PatternClick on LABEL [Lower Left Corner] to be DELETEDClick on (RED) LABEL to INCLUDE LABEL againClick on LABEL [Lower Left Corner] to REPOSITIONClick on LABEL [Center] to REPOSITIONClick on ATOM to be RENAMED (or RETURN for ATOM loop)Click on ATOM to be DELETED [or enter instruction]Click on TEXT [Lower Left Corner] to REPOSITIONClick on Text [Lower Left Corner] to be DELETEDClick on ATOM as ZOOM CENTREClick on Atom for GEOM CalculationClick on 2 ATOMS for DISTANCEClick on 3 ATOMS for ANGLEClick on 4 ATOMS for TORSION ANGLEClick on 2 ATOMS for LINE 1 and 2 ATOMS FOR LINE 2Click on 2 ATOMS for VIEW LINEClick on 3 ATOMS for VIEW PERPClick on 3 ATOMS for VIEW BISECTClick on Atoms Defining Plane (or Dist/End)Click on Atoms Defining Planes (or With/End)Click on FROM Atom Followed by TO Atoms and ENDClick on Atoms Defining Cg Terminated with ENDClick on ATOM to Select Color(A, '[', F4.2, ']')Click on TEXT [Lower Left Corner] to Change SizeClick on ATOM for ANIS [or EXIT] Click on ATOM for HFIX (or RETURN for loop over ATOMs)Click on ATOM for 'CALC COORDINATION atom'Click on ARU-Label for ARU to be ExcludedClick on ATOM to change Atom-Type-Color to Click EXIT to Terminate ORTEP/ADPSAVE-mode Loop (Click on PREV, NEXT or EXIT to escape)Click on END to return to System-Sp@@gBYB-YBKYBiYBYBYBYBYBYBZB;ZBYZBwZBZBZBZBZB [B+[BI[Bg[B[B[B[B[B[B\B9\BW\Bu\B\B\B\B\B ]B)]BG]Be]B]B]B]B]B]B^B7^BU^Bs^B^B^B^B^B _B'_BE_Bc_B_B_B_B_B_BBWCREFL0MAX FROMPLATONNPPANOMSTEREO RGSTEREO RBSTEREOSTEREO S\VIEW UNITUMENU OFFL1MAX LOGRELINK BACKRELINK FORWARD$%RADN FOPTCALC RDFWGHTCALL ADDSYM PLOTIOSLIMUEXCLUDE HINCLUDE HEXCLUDE CHINCLUDE CHEXCLUDE DHINCLUDE DHRVIEW MINTMIN TREEEDITRESFSADDSYM SHELXIOSWLIANOM 1.5418_SOLID STICK VIEW XOTMAX ABSNONEREMOVEDIADDSYM EQUALSIGLIANOM 0.71073ROD VIEW YOTRMXSPGRXTALSQLSLIANOM 0.56086CPK CPK STICK XVIEW ZORADIUSFORMULASHELXS86CELLHELENATWINON SELECTMU 1.5418STRAW NVIEW AFACEMURSHELXS97 TREFSHELXS97 PATTSHELXDSHELXTFLIPPERREVERSEMU 0.710737O]LABEL ONVIEW BFACE8GRIDDIRDIF PATTYDIRDIF ORIENT('STLM', F10.2, 5X)SIGMAVARIANCEMU 0.56086DEFINE(10(A, 1X))(VIEW CFACEFIT 1 2FACESIR97SIR2004SIR2011SET IPR 656 1VIEW INVERTLIST CELLHELPDELF EXORSEXORDF3DSET IPR 656 2('NTRY', I10)VIEW LINE INOEXPANDRR 1('SHELXL ISO', I3, 1X)SET IPR 656 -1('NLOOP', I10)('>> Labels may be moved by ''clicking'' on them', ' (When in LabPosOn-Mode)', //)WPERP RADII BONDSLIST ARU('RCELL ', 3F10.6, 3F9.2, F10.5, A)RR 2('SHELXL ANISO', I3, 1X)SCALRESOLUTIONSET IPR 656 -2('NSOLVE', I10)UNIT ONUNIT OFFBISECT ('CELL', F9.5, 3F9.4, 3F8.2, F12.2, A)LIST SYMMRR 3TWINMATPLATON CSD('DELTA', F10.3)ARU RESTORE('ARU NONE ', I5)LABEL ARUUNLABEL ARULIST ATOMSLIST UIJRR 4HDIFRPLUTO('PERC', F12.3)GJOIN RADII INTER HBONDSJOIN RADII INTER XBONDSL`,LABEL UNITUNLABEL UNITPLOT POVLIST FLAGSRR 5('SHELXL HATOM', I3, 1X)CONTOUR PT('ZROT ', F10.2)ZONESLOPE('UISO', F10.3)SCATTERHARU NONE 1555ARU UNIQUE('PACK RANGE', 6F6.2)LABEL ATOMUNLABEL ATOM('SET WINDOW', F8.2)RR 6('SHELXL WEIGHT', I3, 1X)CONTOUR DFNEXTLOGLOGLINEARLABEL OFFPORTRAIT('Coordination Radius =', F6.1, A)CANDPRR 7PLUTONCONTOUR FONUVALSTANDARD('CROTY COLOR', F8.2)CGENTRY('SET REVERSE')('Min. QPeak Height', F6.2, ', Min. QPeak Dist.', F6.2, A)RR 8('CROTY ', F8.2)PLATON ADPCONTOUR SQSWITCHYESRR 9(A, 'ROT', I5)INVERTHFREECALC ADDSYM PART 1CALC ADDSYM PART 2('VIEW CUR ZROT', I5)RESETSET META PSSET META HPGLASYMASYM VIEWBROWSE PSCL CALC ADDSYM EQUALREDUCED('VIEW CUR YROT', I5)SQUEEZEFCFLASEROMITXROT 10YROT 10ZROT 10CALC ADDSYM ('VIEW CUR XROT', I5)('ENTRY', I6)('TolA =', F6.2, ', TolM =', F6.2, A)PLATON ADDSYMPLATON SOLVBROWSE LPSCGLSACALC ADDSYM EXACTSHOWBOX OFFBOX ONOMIT OUTSIDE -0.1 1.1 -0.1 1.1 -0.1 1.1OMIT OUTSIDE 0SET REVERSEREPORTBROWSE LISSHELXLCALC ADDSYM PLOTCONTINUEPLOT PDBDISTRENUMPRUNELRESSHXLPSUPDOWNHKLFCONVERGENOSKIP!QUIT@> A=@?>L> @>L=B@?Bff>@@?@>GUU@ #<??A ?tjBjBpBD{BBʊB,BB՝BB̬B BB1BBEB(BBVBPBBvBeC/CC##CpBjB9kBZkB{kBkBkBkBkBNlBlBlBlBpBpB'CmBnB:nB[nB|nBnB@oBYoBpBroBoBpBoB pBpBBpBVpBjpB~pB5{BpBWqBqB$rBirB}rBrBrBrB4sBnsBsB5{BsB5{BtB!uB!uByuBuBuBwB4xBfyByBzB5{BJzBzBzBzB {B!{ByB[{B{B|B}B8}BL}Bj}B}B}B?~Bo~B~ByB~B~B+BDBXBBBՀBByB8BLBvByB؂ByB B=BQBeBBBǃBńBǃBB B*BdBBDžBB1BBBBBBBB0BXBBBB‰BBBBBYBBBBBB BËBBB͌BBËBBKBlBBBB֍BBIBBBBBݏBB;BJBBBBBBBB BBCBBϓBBBBB;BcBBהBBBBABB̖B$BZBnBBBB/B>BBBBBBBBBƝBBPB BPB(BBnBBBBBBBB}BCBCCCCC BKBB{BCBBCCBBC,CCCCCCCCCCCC_CZC C|CCCCCC C2 Cb C C C CV C C C C C C) C C= C C CwCCC C CC CCCFCvCCCvCvCCTCC4C}CCC CCCCiCCCCC-CC]CCCCCCCHCC\C#CCSCC&CSCSCFCCCCC#CCC#C#CCCCC C CV C#C C C C#C C6!C!C "C"Cy"C"C'C:#C $C $C $C $C $C $C:#C:#Cr$Cr$Cr$C$C%C%C%C&C&C&CN&Cb&C&C'C'C'C$'C8'Cn'C'C'C'C'C'C'C_?*******Cg?(/, ':: PLATON may be run without graphical-menu ', 'with ''platon -o xxxx.yyy'' ', /)P.L.A.T.O.NP L A T O Nl@`@A Multipurpose Crystallographic Tool?y@(C) 1980-2014 A.L.Spek - Version: >@[WEB:]('Xtal Data (', A, ' ) ', A, '- Set', I5, '(', I5, '): ', A)=DIR-COSABS-PSINO-DIRC('Refl Data (', A, ') ', A, ' [ ', A, ']', 2X, '(', I2, '): ', A)@('No Refl_Data on ', A, ', .FCF, .fcf or .hkl')('http://', A, 'PLATON-MANUAL.pdf')>*('http://', A, 'PLATON_HOW_TO.pdf') ANo check.def file found for CIF-Validation GRAPHICS GEOM-CALC VOIDS FLIP SYMMETRY ABSORPTION REPORT MISC-TOOLSINO PROPER INPUT FILE FOUND333?@NO ATOM DATA, FACES OR CELL FOUND!,@TO PROCEED"Enter 'FILE filename' via Keyboard#or Enter Data via Keyboardor Click on HELP for INFOBrowser STARTUPBrowser ->>> ..... more (Y/N[Y])?|B@ @`@@33@?AAffAffA@33@0ApA=@ffA@AHA`AxA ACOLOR TYPE (6(A, 1X))GEOMDIST ANGLETORSIONTOJOIN JOIN DASH DETACH 0.05 2 ()CALC COORDN %('DELETE ', A)('ANIS ', A))('HFIX ', A, 1X, $)('HFIX ', A, A)('REN ', A, A)BWC TYPECOLOR TYPE(I1)(I2)(I3)@?@L??CcCClCωCCCC CC3CGC[CCCCCъCCC C!C5CIC]CqCCCCCCCC-CACUCiC}CCȌCCCC܌CCCMCÍCCC CKC_CsCCCC׎CCCCCMCaCuCCCCŏCُCC_CzCCCCܐC|('_', I1)('_', I2)E 99999F(':: ATOM ', A, ' DELETED from INPUT STREAM, ', F5.2, ' Ang. From ', A)(':: ATOM ', A, ' at', F5.2, ' Ang. from ', A, ' - New Av Pos:', 3F8.4)6x LL=̌??@=??8>+?>@ ? #<zDo*?('F: # of Atoms in Expanded set exceeds NP1 =', I5)(':: ', A, ' OMITted From SF-Calculations')(':: # Anisotropic atoms converted to isotropic =', I4)(':: # of NPDs reset to U = 0.03 =', I4)B(//, 'Label Problem #', I3, ' for ', A)?(I4,1X, A ,F8.4,'(',I2,')',F9.4,'(',I2,')',3F7.4,F7.2,A)(I4,1X, A ,F8.4,'(',I2,')',65X,F9.4,'(',I2,')')ADP-Anal('W: No Wavelength given, MoKa - assumed for SFAC')('HEADER', 1X, A, /, 'CRYST1', 3F9.3, 3F7.2, 1X, A, /, 'SCALE1', 4X, 3F10.7, 5X, F10.7, /, 'SCALE2', 4X, 3F10.7, 5X, F10.7, /, 'SCALE3', 4X, 3F10.7, 5X, F10.7)('TITL ', A)('TRNS ', 9F8.4, ' = ', /, 5X, 3F8.4)('REM RESET CLOSENESS CRITERIUM', /, 'SET PAR 22', F10.3)('CELL', F9.5, 3F10.4, 3F10.3)('CESD', 9X, 3F10.4, 3F10.3)('SET PAR 2', F6.2)('ZERR', I9, 3F10.4, 3F10.3)('VOLU ', 2F10.3)('LATT', I4)('LATT ', A, 2X, A)('SYMM ', A)('SPGR P1'):('SPGR ', 5A)('SCAT', 16(1X, A))('TEMP ', I5)('SFAC ', A, 7F10.5, ' =', /, 7X, 4F10.5, F10.3, 2F10.5)('NEUT')('SFAC', 16(1X, A))('DISP', 1X, A, 2F10.3, F10.1)('UNIT ', 2I5, 14I4)('L.S. 5', /, 'FMAP 2', /, 'PLAN -20', /, 'ACTA', /, 'BOND $H', /, 'CONF')('BASF', F10.3, /, 'TWIN')('EXTI', F11.4)('WGHT', 2F10.5)('FVAR ', 6F10.5, ' =', 8(/, 5X, 6F10.5, '='))('NOMOVE')('(An)isotropic, Equivalent and Main Axes Displacement ', 'Parameters - Unusual Values Marked with a ', A, ' - [Optional Coordinate Split-up]', /, 132('-'))(/, 57X, 13('='), /, 56('*'), ' Residue = ', I3, 1X, 61('*'), /, 57X, 13('=')/)(132('-'), /, 'Atom Label', 3X, 'U11 or Uiso', 6X, 'U22', 10X, 'U33', 10X, 'U23', 10X, 'U13', 10X, 'U12', 8X, 'Ueq(sUeq)', 5X, 'U1', 5X, 'U2', 5X, 'U3', 2X, 'U3/U1', /, 132('-'))('RESD ', I5)('ATOM', 2X, I5, 1X, A, 5X, I5, 4X, 3F8.3, 2F6.2, 10X, A)('PART', I4)('ATOM ', A, 1X, 2(3F9.6, F7.4))('ATOM ', A, 1X, A, 1X, 3F9.4, F6.3, 3F9.4, F6.2)(F7.3)N.P.D. 2Dimensoblate prolate(':: ADP ', A, 3F8.3, ' - RATIO(MAX/MIN) = ', F8.1, 1X, A)(13X, 6(F13.4))(A, I3, 3F9.5, 1X, A, /, 5X, F10.5, 6F9.4)=('UIJ ', A, 1X, 7F9.5)('SUIJ ', A, 1X, 7F9.5)(A, I3, 3F9.5, F10.5, F9.4)('U ', A, 2F10.5)('AFIX', I4)(A, I3, 5F9.5, F9.3)(15X, '[', F9.4, 2F13.4, '] [', F9.4, 2F13.4,']') H D(/, 'U(i,j)-Average', F11.4, 5F13.4, 6X, 4F7.4, F7.2, /)(/, 49X, 21('='), /, 38X, 'The Displacement Factor has ', 'the Form of Exp(-T)'//54X, 'where'//29X, 'T = 8*(pi**2)*Uiso*', 'sin(theta/lambda)**2, for Isotropic Atoms,'//2X, 'T = 2*(pi', '**2)*(U11*(h*as)**2+U22*(k*bs)**2+U33*(l*cs)**2+2*U23*k*l*', 'bs*cs+2*U13*h*l*as*cs+2*U12*h*k*as*bs),for Anisotr. Atoms'// 37X, ' Ueq = 1/3 Sum(i,j) (Uij*as(i)*as(j)*a(i).a(j))',//, 34X, ' U1, U2, U3 are the three Main Axes Components of Uij', //, 'Reference U(eq): R.X. Fischer & E. Tillmanns, ', 'Acta Cryst. (1988). C44, 775-776')(/, 'Ueq [or U(iso)] Averages per Element', /, 132('-'), /, 10X, 'Non-H', 16(3X, A, 2X))(132('-'), /, 'Average', 1X, 17F7.4)('Minimum', 1X, 17F7.4)('Maximum', 1X, 17F7.4)('Ratio ', 1X, 17F7.4)('Number', 2X, 17I7)('HKLF 4 1', 9F8.4)('HKLF 4')('REM TRMX', 9F7.3, 1X, A, I3, /, 'REM SPGR ', A)('END')('INORGANIC')('ORGANIC')-.('SET IPR 209', I3, /, 'CALC SHELX ', A, /, 'END')NOSFspf_pl.>?#tǏ?? Ap}?o:@AAzD?B(/, ':: No TLS-Analysis for Resd Nr:', I3, ', # non-H atoms <', I3, ' and/or Planar Molecule', /)('V.Schomaker and K.N.Trueblood Rigid Body Motion', ' Analysis, TLS - Model (Acta Cryst. (1968), B24, 63-76)', ' - see also Dunitz, p244', /, 132('='))(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='), /)('Observed Vibration Tensor in Inertial System ', 'I(1) = L, I(2) = M', ', I(3) = N (Difference U(calc) - U(obs) in Parentheses)', /, 132('='), /, 'Label U(L,L)', 12X, 'U(L,M)', 12X, 'U(L,N)', 12X, 'U(M,M)', 12X, 'U(M,N)', 12X, 'U(N,N)', 9X, 'Ueq(obs) Ueq(cal)', /, 12X, 'U11', 15X, 'U12', 15X, 'U13', 15X, 'U22', 15X, 'U23', 15X, 'U33', /, 132('-'))(A, 6(F9.5, '[', F7.5, ']'), F8.4, F9.4)(7X, 6(F9.5, '[', F7.5, ']'))(// 'R1 = Sum(abs(U(obs)-U(calc)))/Sum(abs(U(obs))) =', F10.5,// 'R2 = Sqrt(Sum((U(obs)-U(calc))**2)/Sum(U(obs)**2)) =', F10.5,// 'S = Sqrt(Sum((U(obs)-U(calc))**2)/(6*N-NS*M)) =', F10.5,// 'N = Number of Atoms in Rigid Group', 16X, '=', I10 ,// 'NS = Symmetry Factor', 31X, '=', I10, //, 'M = Number of ', 'Rigid-Body Parameters', 15X, '=', I10, //, 5X, 'Largest abs(U(obs)-U(calc))', 19X, '=', F10.5, //, 54X, 'TL', A, '-Mode')@@L=}&('Inertial Tensor I, Eigenvectors and Eigenvalues ', 'of I in the Cartesian XO,YO,ZO System and Angular Relation', ' with X,Y,Z System', /, 132('-'), /, 15X, 'XO', 8X, 'YO', 8X, 'ZO', 10X, 'Value', 14X, 'X', 9X, 'Y', 9X, 'Z', 5X, 'Origin', ' (Mass-Weighted)', /, 132('-'), /, 3('I(', I1, ')', 3X, 3F10.5, 5X, F10.2, 6X, 3F10.2, 3X, A, ' =', F9.5, /))('Librational Tensor, L(rad**2)', 25X, 'Eigenvectors ', 'and Eigenvalues of L in the Inertial System XI,YI,ZI', /, 132('-'), /, 66X, 'XI', 8X, 'YI', 8X, 'ZI', 9X, 'rad**2', 4X, 'Deg**2', 7X, 'Deg', /, 132('-'), /, F8.5, '(', I3, ')', F11.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'L(1)', 3F10.5, 5X, F10.5, 2F10.2, /, 16X, F8.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'L(2)', 3F10.5, 5X, F10.5, 2F10.2, /, 32X, F8.5, '(', I3, ')', 9X, 'L(3)', 3F10.5, 5X, F10.5, 2F10.2, /)('Translational Tensor, T(ang**2)', 23X, 'Eigenvectors', ' and Eigenvalues of T in the Inertial System XI,YI,ZI', /, 132('-'), /, 66X, 'XI', 8X, 'YI', 8X, 'ZI', 10X, 'Ang^2', 12X, 'Ang', /, 132('-'), /, F8.5, '(', I3, ')', F11.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'T(1)', 3F10.5, 2F15.5, /, 16X, F8.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'T(2)', 3F10.5, 2F15.5, /, 32X, F8.5, '(', I3, ')', 9X, 'T(3)', 3F10.5, 2F15.5)('Cross Tensor, S(rad*Ang)', /, 132('-'), 3(/, F8.5, '(', I3, ')', 2(F11.5, '(', I3, ')')), /)('Calculation of the Origin Shift that Symmetrizes S', 23X, '- Trace old-T = ', F10.5, 7X, 'Trace new-T = ', F10.5, /, 132('-'), /, 'Shift Origin in I', 17X, 'New S-Tensor', 17X, 'New T-Tensor', 8X, 'Eigenvectors and Values of New-T in ', 'I-System', /, 132('-'))('Rol(', I1, ')', F10.5, 3X, 3F10.5, 3X, 3F10.5, 1X, 'New T(', I1, ')', 3F9.5, 4X, F9.5)(/43X, 'Angular Relationships (Degrees)', /, 43X, 31('='))('Libration Axes - Inertial Axes ', 'Libration Axes - Crystal Axes ', 'Translation Axes - Inertial Axes ', 'Translation Axes - Crystal Axes', /, 64('-'), 2X, 67('-'), /, 15X, 'XI', 6X, 'YI', 6X, 'ZI', 14X, 'X', 7X, 'Y', 7X, 'Z', 18X, 'XI', 6X, 'YI', 6X, 'ZI', 15X, 'X', 7X, 'Y', 7X, 'Z', /, 3('L(', I1, ')', 5X, 3F8.2, 7X, 3F8.2, 2X, 'New T(', I1, ')', 2X, 3F8.2, 8X, 3F8.2, /))??X?PG?(A,'- ',A,F6.0,'(',I3,')',F11.4,3F8.4,1X,F7.0,'(',I2,')',1X,F7.0,'(',I2,')',1X,F7.0,'(',I2,')',1X,A,F9.4,2X,3F7.2)+(/, ':: No TLS-Analysis for Polymeric or Disordered Structures')(/, ':: No TLS-Analysis for Residue Nr:', I3, ', Because R >', F6.2)('Rigid-Body Model Libration Corrections for Bond', ' Distances and "Hirshfeld Rigid-Bond" Test (Acta Cryst., 1976,', ' A32, 239-244)', /, 132('=')/)(75X, 'MSDA from U(obs)', /, 5X, 'Bond', 11X, 'Bond Distance Components of the Correction Vibration Along', ' the Interatomic Bond', 8X, 'Angle with Lib. Axes', //, 'Atom(I) Atom(J)', 7X, 'Obsd', 6X, 'Calcd', 2X, 'Del(L) Del(M) Del(N)', 4X, 'I to J', 6X, 'J to I', 4X, 'Difference', 2X, 'Sqrt(Diff) L(1) L(2) L(3)', /, 132('-'))(':: ', A, '-', A, 'fails Hirshfeld Rigid Bond test at', F6.2, ' sigma level')(/, 59X , 'Sqrt(Sum(DelIJ**2)/Nrb) = ', F10.4, //, 30X, '# - Indicates bonds exceeding the', F4.1, ' sigma test level')('Test Matrix for Rigid-Body Vibrations - /Del(A,B)/ = ', '/Z(A,B)**2 - Z(B,A)**2/ Should be Near Zero (Acta Cryst. A34,', ' 1978, 828)', /, 132('='), //, 'Atom-Atom ', 40I3)(132('-'))(I2, 1X, A, ' - ', 40I3)(/, 'Remarks', /, 7('-'), /, '- Upper Triangle Entries ', 'Represent /Del(A,B)/*1000 Values'//'- Lower Triangle Entries ', 'Represent Distances (A-B) Angstrom'//'- Negative Entries ', 'Indicate Bonded Atoms')@o:?@ Aff&?pA?AzD?(':: MAXPATH = ', I4, ' EXCEEDED')?('Centroid ',A,': x ,y ,z ',F10.5,'(',I4,')',F10.5,'(',I4,')',F10.5,'(',I4,')')(16X,'XO,YO,ZO ',(' From: ',A ,F8.4,'(',I3,')')CG (/) RING (///, 10X, 'Metal - Ring Geometry [d(Metal-Cg) < ', F5.1, ' Ang., d(perp) > ', F5.1, ' Ang., Slippage < ', F6.3, ' Ang.]', /, 10X, 102('='), /)('Distance (Ang) to:', 1X, A, 8(7X, A))(/, 'Ring-Slippage: Distance Between Perpendicular ', 'Projection of Heavy Atom on Ring L.S.-Plane and Ring ', 'Centroid =', F6.3, ' Ang'/)@F?L=(1X,4(A),F8.2,'(',I3,')',4X,( )('TORS ', 4(A, 2X), 2F7.2)|(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='))(/, 'Torsion/Dihedral Angles (Deg.) - Klyne & Prelog', ' Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded', ' Bond Angl. ', A, F5.0, ' Deg.)', /, 132('='))>?4C>?'7CB@@('P =',F8.4,'(',I4,'), Q =',F8.4,'(',I4,'), R =',F8.4,'(',I4,'), S =',F8.4,'(',I4,')')( 'DIST ',1( A ,'.. '), A ,' =',F9.4,'(',I3,')')('ANGLE ',2( 'TORS ',3(1X,A,' -- ',A,11X,F8.4,'(',I3,')')(1X,2(A,' -- '),A,F8.2,'(',I3,')')(A,1X,A,' : ',F10.0,'(',I2,') ',6F8.4)( 'ANGLE ',A,'- ',A,'with ',A,'- ',A,' =',F9.3,'(',I3,')')('Dihedral Angle =',F7.0,'(',I2,')')SelGeom('Selected Geometrical Data', /, 132('=')/)(/, ':: Fit for RESD =', I3, ' and RESD =', I3, ' [N(fit) =', I3, ']')(/, ':: Residues contain unequal number of atoms, nofit')(/, ':: Not Enough Atoms to Fit on', /)('The equation of the plane is of the form:', ' P * x + Q * y + R * z - S = 0')('where P, Q, R, S are constants and x, y, z', ' are fractional coordinates.')(//)(1X)(2X, 'Atom', 12X, 'Distance', 8X, 'x', 7X, 'y', 7X, 'z', 6X, 'X', 7X, 'Y', 7X, 'Z') BondCANNOT INVERT OR(2X, A, 20X, 6F8.4)DihedralLsplBondUNIT WEIGHTSATWT WEIGHTSESD/SU WEIGHTS(/, A)(':: Input Error, Try again')ANG('ANGLE', 6X, F9.2, F10.2, /, 'BOND', 2X, 3(F10.4))TORLabel Error : ??333??L>ff>B?̌???f3C??( 'a =',F9.4,'(',I3,') Angstrom',16X,'alpha =',F9.3,'(',I3,') Degree',13X,'a =',F9.3,5X,'alpha =',F8.2,' V =',F8.1)( 'b =',F9.4,'(',I3,')',26X,' beta =',F9.3,'(',I3,')',20X,'b =',F9.3,5X,'beta =',F8.2)( 'c =',F9.4,'(',I3,')',26X,'gamma =',F9.3,'(',I3,')',20X,'c =',F9.3,5X,'gamma =',F8.2)( 'V =',F9.2,'(',I3,') Cubic-Angstrom',10X,'d(100) =',F12.4,3X,'Angstrom',24X,'Niggli Values')('PLATON(V-', I6, ')-Run for: ', A, 9X, 'TIME: ', A, /, 132('='), /, 110X, '(C) 1980-2014 A.L.Spek')(':: Angstrom Coordinate Data Scale = ', F10.4, /)(/, ':: TITL ', A, /, ':: CELL ', 3F10.4, 3F10.3, F10.1, /, ':: SPGR ', A, 2X, A)(55X, 12('='), /, 54('='), ' Crystal Data ', 64('='), /, 55X, 12('=') / 24X, 'Input Cell', 2X, '(Lattice Type: ', A1,')', 3X, '- Temp =', I4, 'K', 13X, 'Reduced Cell', 5X, '(Acta Cryst.(1976),A32,297-298)', /, 81('-'), 3X, 48('-'))(42X, 'd(010) =', F12.4, 26X, 3F10.3, /, 'Lambda(', A, ') =', F10.5, ' Angstrom', 9X, 'd(001) =', F12.4, 26X, 3F10.3, /)(48X, 26('=')/, 47('='), ' Orthogonalization Matrices ', 57('='), /, 48X, 26('='))(/, '(See e.g. J.D.Dunitz, Xray Analysis and Structure', ' Determination of Organic Molecules, Cornell Univ. Press,', ' 1979, P236)', /)('(XO) (', 3F10.5, ' ) (X) , (X) (', 3F10.5, ' ) (XO)', 5X, ' Orthogonal Axes AO, BO and CO')('(YO) = (', 3F10.5, ' )*(Y) , (Y) = (', 3F10.5, ' )*(YO)', 13X, 'are defined as:')('(ZO) (', 3F10.5, ' ) (Z) , (Z) (', 3F10.5, ' ) (ZO)', 5X, 'AO // A, CO // C*, BO // CO X AO')(/, 50X, 20('='), /, 49('='), ' Space Group Symmetry ', 61('='), /, 50X, 20('='), //, '(See e.g. G. Burns & A.M. ', 'Glazer, Space Groups for Solid State Scientists, ', 'Academic Press, 1990 or Int. Tables A)', /)('SPGR ', A, 64X)('SPGR ' , A, 63X) #<=?(A,'[',F9.2,'] = ',A,' = [ ',5I3,' ] ',3F11.3)F7.0(/, 37X, 'Detected and Excluded Disorder Asymmetric ', 'Residue Units', /, 37X, 55('='), /)* = =(/, 42X, 'Asymmetric Residue Unit (= ARU) Code List', /, 42X, 41('='), //, 5X, 'ARU-CODE', 5X, 'CIF-CODE', 4X, 'Symmetry-Code', 23X, 'sym TX TY TZ', ' Ires', 6X, 'x(cen)', 5X, 'y(cen)', 5X, 'z(cen)', /, 132('-'))(/, 'Translation of ARU-Code to CIF and Equivalent ', 'Position Code', /, 59('='))('[', I3, '_', 3I1, '] ='))\>(/, 'Note: Symmetry Operations Refer to the Coordinates ', 'listed in the Fractional Coordinate Table given above', //, 65X, 'SYM', 9X, '- Number of the Symmetry Operator.', /, 'X(J) = X(sym) + TX , Y(J) = Y(sym) + TY , ', 'Z(J) = Z(sym) + TZ,', 4X, 'Ires', 8X, '- Residue Number.', /, 65X, 'TX, TY, TZ - Unit Cell Translations.')?Bff>@33>?'7HOHN00 Q(A ,F10.6,'(',I4,')',F10.6,'(',I4,')',F10.6,'(',I4,')',7X,(A,'-',A,'[',I2,'] -> ',A,'[',F9.2,']',F7.3,'(',I3,') ',3F7.4, F9.4,F7.3,F7.2,F8.2,'(',I3,')',F8.4,'(',I3,')',F7.0)(A,'[',I2,'] -> ',A,'[',F9.2,']',F7.4,'(',I3,') ',3F7.4,F9.4,F6.2,'(',I2,')',2F6.1,F7.4,'(',I3,')',F7.4,'(',I3,')',F8.3)(/, 'W: Problem - Ring-(Ring/Metal) search aborted', I5,/)('Analysis of Short Ring-Interactions with Cg-Cg ', 'Distances < ', F5.1, ' Angstrom and Beta <', F5.1, 'Deg.', /, 132('='), /, '- Cg(I) = Plane number I (= ring number in ', '() above)', /, '- Alpha = Dihedral Angle between Planes ', 'I and J (Deg)', /, '- Beta = Angle Cg(I)-->Cg(J) or ', 'Cg(I)-->Me vector and normal to plane I (Deg)', /, '- Gamma = Angle Cg(I)-->Cg(J) vector and normal to', ' plane J (Deg)', /, '- Cg-Cg = Distance between ring Centroids (Ang.)', /, '- CgI_Perp = Perpendicular distance of Cg(I) on', ' ring J (Ang.)', /, '- CgJ_Perp = Perpendicular distance of Cg(J) on', ' ring I (Ang.)', /, '- Slippage = Distance between Cg(I) and Perpendicular', ' Projection of Cg(J) on Ring I (Ang).', /, '- P,Q,R,S = J-Plane Parameters for Carth. Coord.', ' (Xo, Yo, Zo)', //, 'Cg(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)] ', 6X, 'Cg-Cg', 1X, 'Transformed J-Plane P, Q, R, S', 5X, 'Alpha', 2X, 'Beta', 1X, 'Gamma', 4X, 'CgI_Perp CgJ_Perp Slippage', /)OG(/, 'Analysis of X-H...Cg(Pi-Ring) Interactions', ' (H..Cg <', F4.1, ' Ang. - Gamma < ', F5.1, ' Deg)', /, 132('='), /, '- Cg(J) = Center of gravity of ring J (Plane number above)', / , '- H-Perp = Perpendicular distance of H to ring plane J', /, '- Gamma = Angle between Cg-H vector and ring J normal', /, '- X-H..Cg = X-H-Cg angle (degrees)', /, '- X..Cg = Distance of X to Cg (Angstrom)', /, '- X-H, Pi = Angle of the X-H bond with the Pi-plane (i.e.' ' Perpendicular = 90 degrees, Parallel = 0 degrees)', //, ' X--H(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)]', 7X, 'H..Cg', 2X, 'Transformed J-Plane P, Q, R, S H-Perp Gamma', 6X, 'X-H..Cg', 8X, 'X..Cg X-H,Pi', /)(/, 'Analysis of Y-X...Cg(Pi-Ring) Interactions', ' (X..Cg <', F4.1, ' Ang. - Gamma < ', F5.1, ' Deg)', /, 132('='), //, ' Y--X(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)]', 7X, 'X..Cg', 2X, 'Transformed J-Plane P, Q, R, S X-Perp Gamma', 6X, 'Y-X..Cg', 8X, 'Y..Cg Y-X,Pi', /)F7.2I7 (//, 'Ring-Metal Interactions with Cg-Me < ', F5.1, ' Ang.', /, 132('='), //, 'Cg(I) Res(I)', 3X, 'Me(J) [', 3X, 'ARU(J)] Cg(I)-Me(J)', ' MeJ_Perp Beta', /)(A, '[', I2, '] -> ', A, ' [', F9.2, '] ', 2F10.3, F9.2)('Geometry around Metals Involving Ring centroids', /, 132('='), /)(35X, 10('-'), 33X, 44('-'), /, 28X, 'Min or Max', F7.3, 35X, 3F6.1, 2F12.3, F8.3)(43X,10('-'), 33X, 46('-'), /, 36X, 'Min or Max', F7.3, 32X, F7.3, F7.1, 5X, F8.2, 5X, F8.3, F7.2)(/, 'The Cg(I) refer to the Ring Centre-of-Gravity ', 'numbers given in () in the Ring-Analysis above', //, 'Cg(I)', 11X, 'x', 15X, 'y', 15X, 'z', 20X, 'Xo', 14X, 'Yo', 14x, 'Zo', /)(/, 'W: Ring-Metal Search Truncated', /)???zDB A DB4C8fff?L=C4C4?(/, 'F: Invalid arg(s) in call to PLA050 ', 4I8, /)?}&?4CL=BpB=B?@@}&INTER( A,1X,'.... ',A,'[',A ,']',F8.3,'(',I3,')',A,F5.2,F6.2,1X,A,1X,2(3F7.4,2X),A,F7.2,'(',I3,')')(112X,A,F7.2,'(',I3,')')(F9.2)('Analysis of Short Intra- and Inter-molecular Contacts', ' , d(I-J) < R(I) + R(J) + Tolr, With Tolr =', F5.1, ' Ang. (X - I...J) >', F5.0, ' Deg.', /, 132('-'), /, 'Contact Radii :', 16(3X, A))('(Angstrom)', 5X, 16F5.2)(/, 'Default Contact Radii are those given by A.Bondi', ', J.Phys.Chem. (1964),68,441. (or Coval. Rad. + 0.8 Ang.', ' when not given)', //, '* WARNING * : no Far-Reaching', ' Conclusions should be drawn based on the Default Radii', ' Assigned to Metals', //, 'Short "INTRA" Distances between', ' two Atoms that are Separated by less than 4 Bonds are NOT', ' Listed (Except for Potential D/A Contacts)', /)302(/, 57X, 13('='), /, 56('*'), ' ARU =', F8.2, 1X, 61('*'), /, 57X, 13('='), /)(132('-')/, 'At(I)[', F7.2, '] At(J) [ ARU(J) ]', 7X, 'D(I-J) SumRad Del Type X(I) Y(I) Z(I)', 5X, 'X(J) Y(J) Z(J) X', 9X, 'X - I...J', /, 132('-')) <<<303Intra ('NONB ', 2(A, 2X), 2F8.4)B`D?(/, 'Problem in PLA059; JAT & KAT =', 2I12, /)Report problem to Author! ELD EQUAEXACKEEPPARTSHELADDSYM(25X, 'PLATON/ADDSYM for ', A)(/, ':: Note: Atoms deleted from input !')('ADDSYM - CHECK (cf. MISSYM (C): Le Page, Y.,', ' J. Appl. Cryst. (1987), 20, 264-269; J. Appl.', ' Cryst. (1988), 21, 983-984)', /, 132('-'))(' PART', I3)('ADDSYM Search on ALL NON-H Chemical Types', ' [Max NonFit', I3, ' Perc]', A)('ADDSYM Search on ALL NON-H Chem. Types (Treated EQUAL)', ' [Max NonFit', I3, ' Perc]')('ADDSYM Search on Chemical Type ', A, 'ONLY', ' [Max NonFit', I3, ' Perc]')('- ', A)('- The ADDSYM Search may be rerun for a choosen atom', ' type', / '- Use LIST RADII for an overview of the atom types', /)(':: Over', I7, 'atoms in the Primitive Cell', ' (ADDSYM request aborted!)')(/, ':: Excluded Disorder Atoms From ADDSYM Analysis:')(3X, A, $)(3X, A)(':: No Fully Occ. Atoms found in list ...', ' ADDSYM request aborted!')+(':: No ADDSYM Analysis: Too many Excluded Atoms')(/, '- Number of Excluded Disordered Input Atoms = ', I5)('Density based on Input Atom Set =', F6.3, ' g.cm-3 - Vol / Non-H atom =', F5.1, ' Ang+3')('- Number of Input Atoms Included in Search', I5, ' (Unitcell', I5, ')')('The Structure Implies the Following Symmetry ', 'Elements Subject to the Criteria:')('Criteria', F5.2, ' Deg (Metric),', F5.2, ' Ang (Rot.),' , F5.2, ' Ang (Inv),', F5.2, ' Ang (Transl)')('Symm. Input Reduced (Ang)', 8X, '(Deg)', 1X, 'Perc', 1X, 'AvrDev.(Ang)', 10X, 'Input Cell')('Elem', 1X, 'Cell_Row', 1X, 'Cell_Row', 3X, 'd Typ Dot Angle Fit MaxDev.', 13X, 'x y z') *Screw Glide (/, ':: NonFits (i.e. Atoms with no symmetry related', ' counterpart):')(2A, ' [', 3I2, '] [', 3I2, ']', F6.2, 2I3, F6.2, I5, F8.3, ' Through', 3F6.3)Q(2X, A, 33X, 2A, F5.3, 2X, A, 3F6.3)('-1', A, 1X, 35('='), 2X, I3, F8.3, 2X, 'at', 5X, 3F6.3, 1X)(36X, 2A, F5.3)(14X, '[', 3I2, ']', F6.2, 2I3, F6.2, 14X, ' Metric')=(A, /)('Forced RESTART of ADDSYM to Implement TRANSLATION for ', A)sLocal/Non-Crystallographic Inversion Center DetectedEXACT(/, ':: Restart with CALC ADDSYM EXACT')(/, ':: Higher (pseudo)symmetry not compatible,', '(current symmetry retained)') New: >=? A?H>@ #<75?L>>@Aff>Bff澚?L=̽8 #@@F?('LATT ', A, 1X, A, 72X)mIC2/nPa Pc C-BAP2/a P2/c C-BAP21/a P21/c C-BAPn Pc A-B-P2/n P2/c A-B-P21/n P21/c A-B-Pb-3 Pa-3 BA-C('SPGR ' , A, 68X)(/, 9X, 'T.R.A.N.S.F.O.R.M.A.T.I.O.N M.A.T.R.I.X', ' for CELL and HKL DATA', /, 9X, 62('='), /, 3X, 'Reduced->Convent', 9X, 'Input->Reduced', 7X, 'T = Input->Convent: a'' = T a', /, 80('-'))(' Reduced-to-Convent', 7X, 'Input-to-Reduced', 5X, 'T = Input-to-Convent: a'' = T a')('(', 3F6.2, ' ) (', 3F6.2, ' ) (', 3F6.2, ' )', 5X, 'Det(T)')('(', 3F6.2, ' ) X (', 3F6.2, ' ) = (', 3F6.2, ' )', 7X, '=')('(', 3F6.2, ' ) (', 3F6.2, ' ) (', 3F6.2, ' )', F10.3)('Cell Lattice', 2X, 'a', 7X, 'b', 7X, 'c', 4X, 'Alpha', 3X, 'Beta', 2X, 'Gamma Volume', 1X, 'CrystalSystem Laue')('Input ', A, F7.3, 2F8.3, 3F7.2, I7, 1X, A, 1X, A)('Reduced ',' P', F7.3, 2F8.3, 3F7.2, I7)('Convent ', 2A, F7.3, 2F8.3, 3F7.2, I7, 1X, A, 1X, A)(':: Input Cell is not Standard/Reduced')(/, ':: SpaceGroup = ', A, ' - No Obvious Spacegroup Change Needed/Suggested', //, ':: An Alternative Analysis for Missed Symmetry may ', 'be tried with ''CALC NEWSYM''.', /)(':: Origin Shifted to:', F6.3, ',', F6.3, ',', F6.3, ' after Cell Transformation')(':: SpaceGroup = ', A, ' - No Obvious Spacegroup Change Needed/Suggested')(':: Spacegroup: ', A, ' Not Changed but Check ', 'Pseudo-Translations')(':: ADDSYM Could Not (Re)Construct Proper Spacegroup')r(/, ':: Axial Lengths differ by', F6.3, ' Ang.')(/, ':: Cell Angles differ', F5.2, ' Deg. from (90/120)')(/, 10X, 'Conventional, New or Pseudo Symmetry', /, 80('='), /)I2/n I2/a I2/m C2/m C2/c (':: Input ', A, ' Non-Standard Setting is ', 'Alternate for Standard ', A, ' Setting')(/, ':: Lattice Features Additional Metrical Symmetry ', 'not Supported by Contents.')(/, ':: *** No Obvious Extra Crystallographic Symmetry', ' was Detected ***', /)(':: Note: Rerun in EQUAL Atom Type Mode for more Checks')(':: Check for (Approximate/Pseudo) Translat. Symmetry.')(':: Check for (Approximate/Pseudo) Inversion Symmetry.')(' See e.g. R.E. Marsh, Acta Cryst. (1994). C50,', ' 1713-1715', /)(/, ':: Origin Shifted to:', F7.4, ',', F7.4, ',', F7.4, ' after Transformation', //, ':: (', 3F8.4, ') (', F8.4, ')', /, ':: R/t for Coordinates (', 3F8.4, ') (', F8.4, ')', /, ':: (', 3F8.4, ') (', F8.4, ')', /)(/, ':: - Symmetry Elements Preceded by an Asterisk ', 'are New and Indicate', /, ':: Missed/Pseudosymmetry.', ':: - Proposed Inversion or (Glide) Planes do NOT Apply', /, ':: for Chiral Molecules.', /, ':: - Glide Plane Codes are with Reference ', 'to the Input Cell !!')(/, 'P! ', A, 5X, A, '=>', 2A, F4.1, 2I3, F6.3, F5.2, F6.3, 1X, A, I4, '% ', A, /, A, //, ':: An SPF-style file is written', ' to be used for the cell transformation.', /)q('Missed/Additional Symmetry : Suggested SPGR = ', A, '(No', I4,')')('Missed/Additional Symmetry (Ignore Nonfit):', ' Suggested SPGR = ', A, '(No', I4,')')(' *** PLEASE COMPARE with ''CALC ADDSYM EXACT'' ')(':: Change of Crystal System indicated.', ' (Maxdev. = ', F6.3, ' Ang.)')(':: Change of Laue Class without change of System', ' indicated (Maxdev = ', F6.3, ' Ang)')(':: Addition of an Inversion Center Indicated.', ' (Maxdev. = ', F6.3, ' Ang.)')??>@ AA333?L>>BBL? #<=fff?o:8p}??? P A B C I R X Y Z S (A, ' *', 3X, '(NonSpacegroup) Translation', 8X, I3, F8.3, 9X, 3F6.3)?L@?(I4,' [',F9.2,']',I8,F11.4,F7.2,4X,I1,1X,A,'-',2A,'... ',2A,'-',A,I2,3X,A,6F10.2)(//, 'Summary of Shortest Inter Contacts with d(I-J) < ', ' R(I) + R(J) + ', F4.1, ' of Residue #', I3, ' to Neighbouring ARU''S', /, 132('='), //, 2X, 'Nr', 7X, 'ARU', 4X, 'Nr.Cont.', 3X, 'd(min)', 4X, 'Del', 2X, 'XHn X - At(I)', 7X, 'At(J) - Y YHn Note', 2X, 'Partaking ARU''s in Close Contact Resd.', /, 132('-'))(/, 'Symbols :: < denotes contacts less than the sum of ', 'the van der Waals Radii and << contacts less than this sum ', 'minus', F4.1, ' Angstrom.',/, 11X, 'Nr.Cont. = Number of short contacts from current ARU to', ' surrounding ARU''s (from list above).')B?INTRA(/, ':: ARU-LIST Overflow (', I3, '), Radius Reduced', /)??zDB A Do:o:>??>?ff?8zD D?('UNRESOLVABLE ARU-PROBLEM - SQUEEZE ABORTED') S R?ff@\??L=ffF@=33?4B('Atom Label', 5X, 'Fractional Coordinates', 3X, 'Radius Sp SSN Ppar Move Type')GEOMETRY('Angstrom coordinates. - Input data multiplied by:', F15.5, //) Not1:('(', A, '-Rule Rounded) Coordinates of Unique', ' Residue(s) Identified. Standard Deviations in the Last ', 'Digit are in Parentheses.', /, 132('-'), /, 10X, 'Site = Site Symmetry; SSN = Site Symmetry Number; ', 'SSOF = SHELX Site Occupation Factor (= S.O.F / SSN).', /, '******* Move = Transformation on Input Data', ': N.IJK (N = SymOp, IJK = Translation) i.e. 1.555 = nomove', /, 'SYMBOLS: Type = D/A = Potential Donor or Acceptor atom,', ' D-H = H on Donor atom, MET = Metal.', /, '******* El Type = AK = Alkali Metal, AE = Alkaline Earth,', ' HL = Halogen, AN = Actinide, LN = Lanthanide,', ' TR = Transition Element.', /, 10X, 'ARU = Asymmetric Residue Unit encoded as sklm.nn,', ' with s = symmetry op, klm = translation, nn = residue #.', /, 10X, 'RESIDUE = collection of ARU''s constituting an isolated', ' unit (= molecule, ion).', /, 10X, 'FLAGS : d = determined, c = calculated, R = riding ', 'G = group', /, 132('-'))('Atom Types : ', 16(4X, A, 1X))('Cov.Rad(Ang):', 16F7.2)('Atom Volume :', 16F7.2)('Atom Number :', 16I7)('Atom Weight :', 2F7.3, 14F7.2)('Scat.Fact.f0:', 16F7.3)('NScat.Length:', 16F7.3)-f'=-f"=('Scat.Fact.f'':', 16F7.3)('Scat.Fact.f":', 16F7.3)('Mu/Rho(', A, '):', 16F7.2)('Elem. Type : ', 16(4X, A, 1X))SHELXL IUPAC 1993NOMOVE(132('-'), /, 'Sources - Cov. Radii : Manual Cambridge', ' Crystallographic Data Base', /, 8X, '- Atom Volume: D.W.M. Hofmann (2002). Acta Cryst. B58,', ' 489-493', /, 8X, '- Atomic Wt. : ', 2A, 89X, A, /, 8X, '- Scat. Fact.: SHELXL (International Tables)', /, 8X, '- mu/rho : International Tables C, Table 4.2.4.2, 193-199', ' - [Multiply by Atom Weight and 1.66054 for Barns/atom values]')(A,1X,A,F11.0,A,I2,A,F11.0,A,I2,A,F11.0,A,I2,A,F8.0,A,I2,A,F8.0,A,I2,A,F8.0,A,I2,A,A,I3,2F6.3,A,I3,A,A,1X,A3)(I4,1X,A,42X,F9.0,A,I2,A,F9.0,A,I2,A,F9.0,A,I2,A,35X,A3)(/, 34X, 'Residue =', I4, /)(132('-'), /, 'Flags Label', 9X, 'Fractional Coordinates (x,y,z)', 10X, 'Orthogonal Coordinates (XO,YO,ZO)', 3X, 'Site SSN*SSOF =', 4X, 'S.O.F', 3X, 'Move Type', /, 132('-'))- - A-HD/AD-HMet(I4, 1X, A, F8.5, 2F9.5, F7.2, 2X, A, I4, F7.3, F8.3, 2X, A3)(I4, 1X, A, F8.4, 2F9.4, F7.2, 2X, A, I4, F7.3, F8.3, 2X, A3) 1.000 - 1.555 (/, 'Disordered Atoms with S.O.F ', A, ' 0.5', /)< - (F8.3)((':: Too Many Atoms for MOLSYM')?>L>zD Bo:=?PG$tI('SAVE 3')('T', A, ' *CONNSER')('Analysis of Bond Distance and Angle Values', ' - Identification of Chiral Center(s) and Their (R/S)-', 'Configuration (Cahn-Ingold-Prelog)', /, 132('='), /, 4X, 'The Following Tests are done. Faults are Marked ', 'Under Note', /, 4X, '-- V : Valency Check Fault for H, C ', /, 4X, '-- S : Bond Too Short ', /, 4X, '-- A : Unusual Bond Angle', ' Values (PLEASE CHECK)', /, 132('='), /, ' *** PLEASE NOTE: R/S ASSIGNMENTS ARE TENTATIVE ***', ' (CIP Special rules NOT Implemented)', /, ' *** See Angew.Chem.Intern. Ed. Eng.,(1966),5,385 & ', '(1982),21,567 for Authoritative Details for Special Cases', /)(87X, '=A.N.G.L.E.S= =B.O.N.D.S=', /, 'Flag Label -', ' Connected to (May be Incomplete for Polymeric Structures)', 12X, 'nra min max Aver min', 3X, 'max nrb tnr Hyb RS Note', /, 132('-'))(//, A, /, 80('-')) -------('Atom Label - Bonded to ')(I4, 1X, A, ' : ', 9(A))34/125yČ:9sp sp2sp3d ('AT', A, 2X, A, I5)sp?('N: ', A, ' : ', 7(A), 1X, 2A)(A, A, '-', 9(A), I2, 2I4, F6.1, 2F6.3, I3, I4, 1X, A3, 2X, A, 2X, 2A)('::', A, ' RES =', I5, ' LNR =', I5, ' Chiral: ', A)C-CO2C-NO2?(15X, 9(A, 1X))(13X, 9(A))('BO', 2I6, ' 99')??>L>zDff?@?BC AB??B̌?333@BBR@p?@ ף; ף<( A ,F8.4,'(',I4,')',F8.4,'(',I4,')',( 'A',I3,(60X, 1X,A,F6.3,'(',I2,')',1X,A,F6.3,'(',I2,')')(I2,',',I2,'= ',F5.2,'(',I3,')',I4,',',I2,'= ',F5.2,'(',I3,')',I4,',',I2,'= ',F5.2,'(',I3,')')( 3A,I2,'M = ',F6.2,'(',I2,'),',F6.2,'(',I2,'),',F6.2,'(',I2,'),',F6.2,'(',I2,'),')UNITATWTESD ('Automatic Search for Rings (3 to', I3, '-Membered) and', ' Planes Determined by 4 or More Connected Atoms (with', ' Deviation <', F5.2, ' Ang.)', /, 132('-'), //, 'Least-Squares Planes - P*X+Q*Y+R*Z=S ::', 2X, 'First Line', ' Orthogonal(XO,YO,ZO), Second Line Fractional(X,Y,Z)', /, 36('='), 7X, 'Ring/Plan/Resd/Lspl N Indicates that the Ring/', 'Plane/Residue Involves N Atoms', /, 43X, 'Sigref - R.M.S-Error', ' of the Contributing Atoms', /, ' The Deviation D of an Atom', ' with', 10X, 'Sigpln - Sqrt(Sum(j=1:N)(D(j)**2/(N-3))',/, 43X, 'Chisq - Chi-Squared = Sum(j=1:N)(D(j)**2)/Sigref**2', /, ' Fractional Coordinates X,Y,Z may be', 6X, 'Pl.Hyp. - Result', ' of the Chi.Sq. Test for Planarity (See Stout & Jensen, p424)', //, 2X, 'Calculated via Substitution in', /43X, '**** - Atoms Deviating by More Than ', F3.1, ' Angstrom and', ' Hydrogen Atoms are NOT Listed', /, 2X, 'D = P*X + Q*Y + R*Z', ' - S (2nd Line)', 7X, 'Note - Weights : ', A4)(43X, '**** - Maximum Metal Containing Ring Size:', I6, /, 48X, '- Maximum Number of Bonds to Ring Metal:', I3)(48X, '- Deviations from planes are in Angstrom Units', /, 48X, '- The Plane determining Atoms have been Marked #', /, 48X, '- DISTANCES TO PLANES ROUNDED TO 3 DECIMALS !!', '(Use Graphical Interface for more)')PlanRingResdLsplCrdn(132('-'), /, 'Nr', I3, 8X, 'P', 13X, 'Q', 13X, 'R', 13X, 'S', 5X, 'Sigref', F7.3, 5X, 'Sigpln', F7.3, 5X, 'Chisq ', F9.1, 4X, 'Pl.Hyp.', 4X, A4, /, 132('-'))(/, '(Acute) Angles (Degrees) Between Planes ', '(Numbers I,J from List Above)', /, 132('-'))(//, '(Acute) Angles (Degrees) Between Axes, Lines,', ' and Bonds with L.S.-Planes', /, 132('-'), /, 1X, 'Bond / Plane NM --', A, ' M', I7, 9(I11), /, 132('-'))Axes O--->a *#tI??B(/, ':: Note: No Intra-Bonds with d(I-J) ', A,' R(I) + R(J) + (Tol=', F5.2, ')')(A, 3X, 3F10.4)(I4, 1X, I4)('Analysis of the IntraMolecular Geometry in Terms of', ' Unique Molecule(s)/Ions, with Bond Criterium:', ' d(i-j) < R(i) + R(j) + Tol', /, 132('-'))('-- Tol = ', F4.2, ' Ang. for Normal Bonds + ', F4.2, ' for (Earth)alkali-NonMetal Contacts and adjusted by ', F4.2, ' Ang. for Metal-Metal Distances')('-- Disordered Atoms are Indicated with ', A, ' or ', A, ' Attached to the Atom Label, indicating Major and Minor Form', ' Respectively')('-- The Bond Distance and Angle su''s have been', ' Incremented to Include the Effect of the Unit-cell su.',/, 3X, '(Rel.Error in Dist.', F7.4, ' Ang. , Abs. Angle Error', F6.3, ' Deg.)')('-- Bonds below with ''>'' or ''<'' Substituted for', ' ''-'' have Distances that Deviate from Expected Values', '(Based on the hybridisations).', /, 132('-'))( A ,'- ', A ,F8.4,'(',I2,')' A ,'- ', A ,'- ', A ,F7.2,'(',I3,')', 6X,(' ')('BOND ', 2(A, 2X), 2F8.4)(/'Bond Lengths (Angstrom). - (Bonds are ordered on the', ' first label, left to right and top to bottom) - ', 'su in last digit in ().', /, 132('='))('ANGL ', 3(A, 2X), 2F7.2)(/'Bond/Valence Angles (Degrees) - (Angles are ordered', ' on the middle label, left to right and top to bottom) -', ' su in last digit in ().', /, 132('='))?B=('W: User-specified Ring/Plane/Fit/Line not accepted', /)(/, ':: Maximum Ring-size has been Reset to:', I3, /)(/, ':: Note: Ring-search Suppressed in Inorganic Mode.', /)?o:(I2,F8.4,'(',I2,')', A,A,'[',A,'=',A ,'] ',A,2F7.2,1X,3F9.5,2X,3F8.4) A , ', ', A ,F7.2,'(',I3,')'(F4.1,' Angstrom Coordination Sphere Around ','Atom I = ',A,'[ARU =',F8.2,']',7X,3F9.5,2X,3F8.4)(A,' , ',A,F8.2,'(',I3,')',5X,F8.4,'(',I3,')',3X,4(F8.1,'(',I3,')'),2(2X,A))('Dist. ',A,' - Polyh_C.G.:',F7.3,'(',I3,') Ang, C.G.:',F9.5,'(',I2,')',4X,F9.4,'(',I2,')',(1X,A,F8.4,'(',I3,'),',')(':: No Metal-Metal Distances within ', F5.1, ' Ang. for ', A)COORDN('Analysis of the Coordination Geometry')DSCAN('Distance Scan for Element ', A)METAL('Analysis of Metal-Metal Geometry')(132('-'), //, 'Distances are calculated from atom I', ' of Unique Molecule Coordinate List to atom J in Asymmetric', ' Residue Unit: ARU.', //, 'Phi = Azimuth angle(counter', ' clockwise from XO in XO,YO-Plane), Mu = Angle between D and', ' XO,YO-plane.', //, '''To-Code'' : ''--'' = Bonded atoms, ', ' ''<<'' = .LT. sum vdW-radii - 0.2, ''.<'' = .LT. sum vdW', '-radii, ''..'' = .GT. sum vdW-radii.', //, '>>>> NOTICE >>>> : The Symmetry Code', ' Character Added to the Atom Label Applies to the Current', ' Coordination Sphere Only.', /, '>>>>>>>>>>>>>>>> : Symmetry operations refer to the', ' coordinates listed in the fractional coordinate table', ' given above', //, 19X, 'The List May be', ' Limited to the Shortest Distances.')(1X, 'Nr d(I,J) To Atom J Symm_Oper. on Atom', ' J', 4X, 'ARU(J) Type', 5X, 'Phi', 5X, 'Mu', 9X, 'X', 8X, 'Y', 8X, 'Z', 8X, 'XO', 6X, 'YO', 6X, 'ZO', /, 132('-'))(F5.1, ' Ang. Coordination Sphere Around ', A, 2X, 'Green = Above, Blue = Below Plane') .. << .<  -- x,y,z : = ;('ATOM ', A, 6F8.4)('ENDS')LU2 - 78(/, 'Angles (Degrees) At1...V...At2 with Vertex V = ', A, /, 132('-'))RealUnit(/, 'Real Angles I - ', A, ' - J', 8X, 'Real Edge I - J', 5X, A4, ' Polyhedron Dihedral Angles', 5X, 'Norm. IJK:IJL', 2X, 'K', 8X, 'L', /, 132('-'))(/, ':: Coordination Analysis Aborted !', //)(/, 'Tau-Descriptor for 5-Coordination (A.W.Addison,T.N.', 'Rao,J.Reedijk,J.van Rijn,G.C.Verschoor, J.Chem.Soc.Dalton ', 'Trans.(1984),1349-1356)', /, 132('-'))('Tau = (Beta - Alpha) / 60 = (', F6.2, '-', F6.2, ') / 60 =', F5.2, ' : (Extreme forms: Tau = 0.00 for SP and 1.00 for TP)')L>(//, 'Analysis of Five-Coordination (See R.R. Holmes in ', 'Progress in Inorg. Chem. Vol. 32 (1984),119-235 and References', ' Therein)', /, 132('-'), /, 'Idealized Dihedral Angles for', ' Trans Basal Angle :', F6.1, /8X, 'Del(13) & Del(23) Trigonal', ' Bipyramid (TP):', 2F6.1, /, 12X, 'Del(12) & Del(13) Square', ' Pyramid (SP):', 2F6.1, /, 'Distance Between TP and SP Along', ' Berry Coordinate:', F6.1)(/, 'Pivot(3)', 4X, 'Sum(/Del:C - Del:TP/)', 8X, 'Sum(', '/Del:C - Del:SP/)', 8X, F5.1, ' - Sum(/Del:C - Del:SP/)', 5X, 'Del(24) Th(24) Th(15)', /, 132('-'), 3(/, 1X, A, 8X, 3(F8.1, ' Deg.', 16X), 3F9.2))('Trigonal Bipyramid (TP) to Square Pyramid (SP)', ' ::: Perc. Along Berry Pseudorotation Coordinate:', F6.1, 2X, '::: D3h ---', A, ' C2v ---', A, ' C4v')k>(/, 'NOTE: This Analysis Depends on the Value of the', ' Trans Basal Angle that is used (Default Value = 150 Deg.).', /, 6X, 'The Pivot Atom that Best Describes a Berry Pseudo', ' Rotation is: ', A, /, 6X, 'The Percentage has been', ' Calculated for the Average value,', F7.1, ' Deg., of the', ' Second and Fourth Table Entry.', /, 5X, ' The Difference,', F7.1, ' Deg., Between the Second and Fourth Table Entry', ' (for pivot) should be Zero for a True', ' Berry Rotation.')( ' Distance (Ang) to SP Square Base Plane Defined by:', 4(1X, A))-B`D?=L?Q8?Ga>? ף;L9@̽w?BBL>333>>fff?4C?@I/ @pBHBDelaunay Cell Reduction?('Delaunay Cell Reduction [Tol-Axis =', F5.2, ', Tol-Angle =', F5.2, ']')(A, /, 80('='), /)ff>('See: H. Zimmermann & H. Burzlaff, ', 'Z. fur Krist. (1985) 170, 241-246')( 'INPUT CELL: ', A, 6F9.3)(2X, ' Proposal', I3, ' Delaunay Case', I3, 4X, 'Cycle', I3, 6X, 'Lattice Type: ', 2A)(4X, 'Subgroup Cell No.', I3, 24X, 'Lattice Type: ', 2A)(' Reduced Monoclinic Lattice Coordinates:', 3X, 'xm = ', F6.3, 1X, 'ym = ', F6.3, 1X, 'zm = ', F6.3)(5X, 'Out of Range [', 6F9.3, ']')(9X, 'a =', F9.3, 11X, 'b =', F9.3, 11X, 'c =', F9.3)( 5X, 'alpha =', F9.3, 8X, 'beta =', F9.3, 7X, 'gamma =', F9.3)(7X, 'Metric Tensor', 12X, 'Transf.-Matrix', 6X, 'Inverse Matrix')(3(F9.2), 2X, 3(F6.2), 2X, 3(F6.2))ff?33?@?@{8 #;@@?UUU@?hAA.eB333?L>BB> ?(':: Maximum number of allowed residues reduced:', ' Round ARU to 0.1 units!', /){Chiraltrigonalrhombohedral a triclinic b c alpha beta gamma monoclinicorthorhombictetragonalhexagonalcubicCANNOT INVERT OR MATRIX Ǎ??BB75?o:'7o:L= #<[Note: Based on SHELXL2014 Atomic Weights]( 6X,'Calculated Density =',F8.4,'(',I2,') g cm-3 [= Mg m-3]',30x,'** WARNING **')(/, 'NOTE: Atoms preceded by > * or < indicate ', 'disordered positions (SOF : < 50%, 50%, > 50%)', /)Diso O(/, 'NOTE: A # in the Atom Label Indicates a Label that', ' was Modified to Conform with the Label Convention (A4)', /)(/, A4, 'rdered Structure', 34X, 'Unit Cell Contents', ' (Based on Contents of Atom List, that may be Incomplete)', /, 132('='), /, 'Resd Site X(cen) Y(cen) Z(cen) Mol.Wt S.O.F', ' Z', 5X, A, 4X, A, 14(3X, A))(132('='))(':: Resd', I3, ', SOF', F6.3, ', Z', I3, ', ', A) (I3, A, 3F7.3, F9.2, F6.3, I4, 1X, 2F6.1, 14F5.1)(I3, A, 3F7.3, F9.2, F6.3, I4, 1X, 2I6, 14I5) 0.1 0(':: Moiety_Formula = ', A, /, ':: Sum_Formula = ', A, /, ':: Formula_Weight = ', F11.2, 1X, A, /, ':: Formula_Z = ', I11)( ':: SpaceGroup_Z = ', I11, /, ':: Formula_Z'' = ', F11.3)(30X, 102('-'), /, 8X, 'Unit Cell Weight =', F13.2, 11X, 2I6, 14I5)(37X, 'Add Non-Int. ', 2F6.2, 14F5.2)(/, 1X, 'Calculated Analysis (%) =', 17X, F13.1, F6.1, 14F5.1)(/, 10X, 'Moiety_Formula = ', A, //, 13X, 'Sum_Formula = ', A, //, 10X, 'Formula_Weight =', F12.2, 1X, A, //, 15X, 'Formula_Z =', I12, //, 12X, 'SpaceGroup_Z =', I12, ' ===> Z'' =', I3, ' /', I3, ' =', F8.3)(75X, 'Please Check the Derived Crystal Data.', /, 18X, 'F(000) = ', F11.1, ' [', F11.2, ']', 23X, 'They may be Incorrect for Disordered,', /, 75X, 'Incomplete or Polymeric Structures.')(16X, 'mu(', A, ') =', F12.2, ' cm-1 =', F8.3, ' mm-1', /)(':: mu(', A, ') =', F12.2, ' cm-1 = ', F7.3, ' mm-1')(5X, 'Resonant Scattering = ', I10, ' * 0.0001 - ', '(E. Girard et al. (2003). Acta Cryst. D59, 1914-1922)', //, 5X, 'Friedif = ', I10, 9X, ' - ', '(H. Flack & U. Shmueli (2007). Acta Cryst. A63, 257-265)')(':: Res.Scat. =', I12, ' x 0.0001', / ':: Friedif =', I12)(/, 8X, 'Predicted Volume = ', F10.1, '[', F10.1, ']', ' Ang**3, 298[', I3, ']K - (D.W.M. Hofmann (2002).', ' Acta Cryst. B58, 489-493)')(/, 'Note on F000: The first number is a pure electron count, the ', 'second number between [] is calculated from f,f'' & f"')(':: Predicted Vol =', F12.1, '[', F10.1, ']', ' Ang**3, 298[', I3, ']K')?8zD? #<o:<@̌?̽pA'7:8B=o*? A@F#tINONSYM('NONSYM Search for Additional (Non)Crystallographic', ' Symmetry between Residues (Experimental)', /, 132('='), //, '- Residue numbers with opposite signs indicate ', 'potential enantiomeric pairs', /, '- Hydrogen atoms omitted from the analysis', /, '- Residues with more than 6 atoms are analysed only', /)(/, 'RES#', ' Coords Center of Gravity', 8X, 'Main axes (hor)', 3X, 'EigenV', 3X, 'Asym', ' Angle a,b,c', /, 80('-'))(I3, F8.4, 2F9.4, 2X, 3F7.3, I8, F8.2, 3I4)(3X, F8.4, 2F9.4, 2X, 3F7.3, I8, F8.2, 3I4)(7X, 'Res.Mol.Wt. =', F9.2, 2X, 3F7.3, I8, F8.2, 3I4, /)(/, ':: Smallest angle of [RotAx] with Plane normal (', 3F4.0, ') = ', F6.3, ' Deg.', /)(':: Rotation :', 2I5, ' [', 3F7.3, ']', F8.2, F8.3)(/, 3X, 'Symm Op', 8X, 'Res#i Res#j', 6X, 'DirLatt Vector', 3X, 'Angle(Deg)', 1X, 'Shift(Ang)', /, 80('='))(':: Rota-Inversion:', 2I5, ' [', 3F7.3, ']', F8.2)(':: GlidePlane :', 2I5, ' [', 3F7.3, ']', 8X, F8.3)(':: Inversion at :', 2I5, ' ', 3F7.3)(':: Translation :', 2I5, ' ', 3F7.3)(/, 'Comparison of Orthogonal Coordinates of Transformed', ' Residue #I with those of Residue #J', /, 132('='), /, 'Atom I', 6X, 'XI', 5X, 'YI', 5X, 'ZI', 4X, 'RI', 2X, 'Atom J', 6X, 'XJ', 5X, 'YJ', 5X, 'ZJ', 4X, 'RJ', 1X, 'Dist(Ang) Tnr', /, 85('-'))(A, 3F7.3, F6.2, 2X, A, 3F7.3, F6.2, F10.3, I5)(/, ':: RMS-Fit = ', F10.3, ' Ang.', ' (Note: Use Quaternion FIT for an accurate fit)')(/, ':: Warning: The Pairwise Atom Association', ' is Tentative and may be Erroneous', /)(':: RMS-FIT .GT.', F5.2, ' >>> NO Bond Comparison', /)??=@?@4C8.>(A,'-',A,5X,A,'-',A,F10.4,'(',I3,')',F10.4,'(',I3,')',F10.4,F10.4)(A,'-',A,'-',A,3X,A,'-',A,'-',A,F8.2,'(',I3,')',F8.2,'(',I3,')',F8.2,F8.2)('Comparison of the Bonds of the Fitted Residues', /, 46('='), //, 'Resd#',I1, 14X, 'Resd#', I1, 18X, 'Dist#1', 9X, 'Dist#2', 6X, 'Diff', 2X, 'Diff/Sig', /, 85('='))(/, ':: RMS Bond Fit = ', F10.4, ' Ang.')('Comparison of the Bond Angles of the Fitted Residues', /, 52('='), //, 'Resd#', I1, 20X, 'Resd#', I1, 25X, 'Ang#1', 8X, 'Ang#2', 4X, 'Diff', 1X, 'Diff/Sig', /, 91('='))(/, ':: RMS Angle Fit = ', F10.3, ' Deg.')('Molfit with Quaternion Transformation Method', ' (see: A.L. Mackay, Acta Cryst.(1984), A40, 165-166)', /, 132('='), /)_fit.spf(':: FIT Inverted Resd', I2, ' on Resd', I2, ' gives the best fit', /)(INVERT)('TITL ', A, ' - FIT RESD', I3, A, ' TO RESD', I3, ', N =', I3, /, 'RESD 1')(':: Residues are IDENTICAL', /)('Fit Rotation angle about (Pseudo)axis [l,m,n] = ', F10.2, ' Degree', /, 'Direction Cosines with Orthogonal Cell l,m,n = ', 3F10.6, /, 'Components in crystal system', 20X, 3F10.6, //, 'Starred Atom Pairs are those used for the FIT. ', 'Other Atoms are Paired on Sequence Number and need not to ', 'Correspond.', //, 'Transf. Orthogonal Coord. Mol1', 5X, 'Orth. Coord. Mol2 with Resp. to C.G.', 1X, 'Dist (A)', /, 80('-'))(A, A, 3F10.3)(1X, 2(A, 1X, 3F8.3, 4X), F7.3, 1X, A)D(/, ':: Weighted and Unit Weight RMS-Fit: ', 2F7.3 ,' Ang, No of Fitted Atoms:', I4, /, /, ':: Weighted and Unit Weight RMS-Fit: ', 2F7.3 ,' Ang, No of Non-H Atoms:', I4)('RESD 2')('STRAW', /, 'COLOR RESD', /, 'OVERLAP MARGIN 0.0', /, 'SET PAR 149 0.0', /, 'LABEL ON', /, 'PLOT') -p o:@pB׳??C4C(/, 'Expected number of reflections in sphere ', '(NSYM =', I3, ')', //, 'THMAX(MoKa) N N/NSYM N(LAUE) ', 'THMAX(CuKa) SINT/LAMBDA', /, 80('='), /)(I5, 5X, 3I10, F10.2, F12.3)A@@g5??Y??`D??r1?'7('Input Atoms Moved')('Donor --- H....Acceptor [ ARU ]', 6X, 'D - H', 6X, 'H...A', 6X, 'D...A', 2X, 'D - H...A')(I2,A,I2, A,'--',A,'..',A,'[',A ,']',F7.4,'(',I2,')',F7.1,'(',I2,')')(8X,I2,A,'--',A,'.. ?',16X,F7.4,'(',I2,')')(/, ':: X-H Distances have been NORMALIZED', /)(/, 'Problem in PLA089', 3I10, /)('Analysis of Potential Hydrogen Bonds and Schemes with ', 'd(D...A) < R(D)+R(A)+0', F3.2, ', d(H...A) < R(H)+R(A)', F5.2, ' Ang., D-H...A >', F6.1, ' Deg', /, 132('='), /, 'Note: - ARU codes in [] are with reference to', ' the Coordinates printed above (Possibly transformed, when', ' MOVE .NE. 1.555)', /, 132('='), /)('Nr Typ Res Donor --- H....Acceptor [ ARU ]', 6X, 'D - H', 6X, 'H...A', 6X, 'D...A', 2X, 'D - H...A', 4X, 'A..H', '..A*', 1X, 'A''..H..A" Sum(XY,YZ) Sum(XZ)', /, 132('-'))('X-H Bonds normalized: G.A. Jeffrey & L. Lewis', ', Carbohydr.Res. (1978), 60, 179', /, 22X, 'R.Taylor & O.Kennard, Acta Cryst. (1983), B39, 133)', /):: No Classic Hydrogen Bonds Found @(/, 'Normalized X-H Atom Positions', /, 132('='), /, 'Atom', 10X, 'x', 9X, 'y', 9X, 'z', 9X, 'XO', 8X, 'YO', 8X, 'ZO', /, 132('-'))(A, 6F10.4)(/, 'For C--H...Acceptor Interactions See: ', 'Th. Steiner, Cryst. Rev, (1996), 6, 1-57')(/, 'H-Bond classification [G.A.Jeffrey, H.Maluszynska &', ' J.Mitra., Int.J.Biol.Macromol.(1985),7,336-348]', /, 132('-'), /, '2-Centre (linear) D-H...X most prob. angle 160 deg', ' - also: G.A.Jeffrey & W.Saenger, Hydrogen Bonding in ', 'Biological Structures', /, '3-Centre (bifurcated) SUM of 3 angl. about H = 360 deg', 20X, 'Springer-Verlag, Berlin, 1991, pp 20.', /, '4-Centre (trifurcated)')(/, 'Analysis of Potential Donor/Acceptor Atoms', ' -- (Major Disorder Form Only)', /, 132('='), //, 'At.Nr D/A', 4X, '#Cov.Bonds', 4X, '# H', 5X, '#D-H..A', 3X, '#A..H', 3X, '#A..H-C', 2X, 'Sum(A-H)', 3X, 'Sum(A-X)', /, 132('-'))(I4, 2X, A, 2X, I6, 6X, A, 1X, A, 5I9)@@?>?B @?H-BONDS Intra(A,F6.1,'(',I2,')',A,10X,F6.1,'(',I2,')')'F6.1,'(',I2,')',"('HBON ', 3(A, ' '), 4F8.4, ' = ', /, 5X, 2F10.4, 2F10.2, I12)?`D>=(I4,6X,2A,'[',F9.2,'] ... ',2A,'[',F9.2, '] = ',F6.3,F7.2)(I2,I3,F9.2,' -- ',11(F9.2,A))(19X,11(F9.2,A))('Error in PLA091')('Analysis of Hydrogen Bonded Molecular Aggregates', ' (See also Acta Cryst. B36, 1980, 2113 - 2115)', ' -- (Major Disorder Component Only)', /, 132('='), /)(/, 20X, 'Coordinates of Donor and Acceptor Atoms', 32X, 'Coordinates of D/A-Bonded Atom(s)', /, 20X, 39('='), 32X, 33('='), //, ' D/A I [ ARU ] X Y Z --', ' D/A J [ ARU ] X Y Z', 3X, 'Atom K X Y Z I..J--K Angle', /, 132('-'))(':: Too Many Interactions for Aggregate Analysis', /)('Analysis of Short Non-Hydrogen Inter-Molecular', ' Contacts For Inter-Molecular Clusters and/or Networks', 3X,'(Minor Disorder Excluded)', /, 132('='), //, 'Contact-Nr Atom I[ ARU ]', 6X, 'Atom J[ ARU ]', 4X, 'd(I-J)', 3X, 'Del', /, 132('-'))(/, 57X, 14('='), /, 56('*'), A, I3, 1X, 60('*'), /, 57X, 14('='), /) Aggregate =('(N:M) : ARU -- Connected with N Hydrogen Bonds', ' to/from M ARU(S).', 4X, 'T = Translated Molecule (Infinite', ' chain etc.)', /, 132('-')) Cluster =('(N:M) : ARU -- Connected with (N) Interactions', ' to/from (M) ARU(S).', 4X, 'T = Translated Molecule (Infinite', ' chain etc.)', /, 132('-'))('Search for ARU-Circuits (Max =', I3, ' Membered)', /, 132('='))(//, '*** etc, etc, etc .. ***', /)('Search for Infinite ARU-Chains (Max =', I3, ')', /, 132('='))@(/, I3, '-Membered ARU-Circuit - ResCount - ', 30(I2, ','))(14F9.2)(/, I3, '-Membered Infinite ARU-Chain (Translation [', 3I3, '])')(/, ':: Search Aborted - Storage Overflow')?`DzDZG('Analysis of the (Cooperative) Hydrogen Bond Network', ' (i.e. (In)Finite O-H...O-H...O-H.. Chains and/or Rings', ' (Max =', I3, ' Membered))', /, 132('='), /)(/, 57X, 12('='), /, 56('*'), ' NetworK =', I3, 1X, 62('*'), /, 57X, 12('='), /)(2X, 'Code Acc Donor Atom', 10X, 'X', 7X, 'Y', 7X, 'Z', 7X, 'Acceptor Atom', 7X, 'X', 7X, 'Y', 7X, 'Z ', 'up to BondCode(s) of Forward Link(s)', /, 132('-'))(F6.3, 2X, A, 2X, A, A, '[', F9.2,']', 3F8.4, 2X, A, A, '[', F9.2, ']', 3F8.4, 3(F9.3, A))(12X, A, 10X, 3F8.4)(96X, 3(F9.3, A))(/, 44X, 30('-'), //, 'Hydrogen Bonds are Coded as', ' N.IJK Where N = Sequence Number of Hydrogen Bond', ' (NOTE: New Hbond Numbering system)', /, 40X, 'I - 5 = Nr of Translation Units Along A-Axis', /, 40X, 'J - 5 = Nr of Translation Units Along B-Axis', /, 40X, 'K - 5 = Nr of Translation Units Along C-Axis', //, 'Ring Closure Links are Indicated', ' with ''R'' and Infinite Chain Links With ''T'' ')('>> J0=0 Problem in PLA092, Loop abort')(/, '=>> Problem with ring-search; aborted', 3I10, /)Ring Chain(/, 'Directed', I3, '-Membered Cooperative O-H...O-H...O-H.. ', A, ', - Code', I4, /, 90('='), /, 'BondCode', 2X, 'Donor Atom', 12X, 'X', 7X, 'Y', 7X, 'Z', 10X, 'XO', 7X, 'YO', 7X, 'ZO', 4X, 'D-H...A', /, 90('='))(/, ':: Too many rings - Listing Aborted')(':: Directed', I3, '-Membered O-H...O-H...O-H.. ', A, ' - Code', I4)(F7.3, 2X, A, '[', F9.2, ']', 2X, 3F8.4, 2X, 3F9.4, F9.2)?{?zD D A,3F7.4,F8.2,'(',I3,')')(1X,A,'[',F9.2,'], ',3F7.4,2A,'[',F9.2,'], ',3F7.4,(89X, >> ('HBON ', A, '[', F8.2, ']', 3F7.4, 1X, A, '[', F8.2, ']', 3F7.4)?(':: Resd', I3, ' - Infinite (Type', I1, ') 1D-Chain ', ' - Base Vector: [', 3I3, ']')(/, ':: Starred ARUs belong (chemically) to the ', 'previous ARU and', ' Hashed ARUs are also in Translation')(/, ':: Analysis of Covalent/Coordination ', 'Type1 Polymeric Structure(s)')(/, ':: Analysis of Short Contact Cluster ', 'Type2 Polymeric Structure(s)')(/, ':: Analysis of H-Bonded Aggregate ', 'Type3 Polymeric Structure(s)')(':: Resd', I3, ' - Infinite (Type', I1, ') 2D-Network')(':: Base Vectors: ', 2(I5, ' : [', 3I3, '], '), ' Plane: (', 3I3, ')')(':: Resd', I3, ' - Infinite (Type', I1, ') 2D-Network ', ':: Base Vectors', ':', 2(' #', I1, ' = [', 3I3, '], '), ' - Plane: (', 3I3, ')')(':: Resd', I3, ' - Infinite (Type', I1, ') 3D-Framework', ': Det =', I2)(':: Base Vectors: ', 3(I5, ' : ', 3I3, ' , '))(':: Resd', I3, ' - Infinite (Type', I1, ') 3D-Framework' , ' :: Det =', I2, ', Base Vectors: ', 3(' #', I1, ' =[', 3I3, '], '))('Problem in PLA094: MD4 =', I10, 2X, '(Ignored)')(/, ':: Maximum number of Polymeric Residues Exceeded')?ff>( 'Dev. (Ang)',10X, F8.4,'(',I3,')',F8.4,'(',I3,')')( 'Cs(I)-Asym-Par (Deg)', ( 'C2(I)-Asym-Par (Deg)', ( 'Ring Bond Angle(Deg)', ( 'Tors(I-J) (Deg)',10X, ( 'Cs(I-J)-Asym-Par (Deg) ',( 'C2(I-J)-Asym-Par (Deg) ',( 'Ring Bond Distance (Ang) ',( A,' - ',A,F10.4,'(',I3,')',5X,F10.2,'(',I3,')',2X,A)('Q(',I1,') =',F9.4,'(',I5,') Ang., Phi(',I1,') =',F8.2,'(',I5,') Deg')('Puckering Amplitude (Q) =',F8.4,'(',I5,') Ang, Theta =',F8.2,'(',I5,') Deg, Phi =',F8.2,('Angle between ',3A,' and ',3A,' = ',F10.0,'(',I3,')',' deg.')('Total Puckering Amplitude Q =',F8.4,'(',I5,') Ang.')('Ring Puckering Analysis (Cremer & Pople) - (e.s.d.', ' following Norrestam, Acta Cryst. (1981), A37, 764-765)', /, 132('-'), //, 19X, 'Symmetrical Forms', 70X, 'References', /, 19X, 17('-'), 70X, 10('-'))('5-Membered Rings : E : Envelope - Phi = k X 36', 24X, 'D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97,(1975),1354-1358', /, 19X, 'T : Half Chair- Phi = k X 36 + 18 ', /)('6-Membered Rings : C : Chair - Th = 0.0', 37X, 'J.C.A. Boeyens, J.Cryst.Mol.Struct. 8,(1978),317-320', /, 19X, 'H : Half-Chair- Th = 50.8; Phi = k X 60 + 30', /, 19X, 'E : Envelope - Th = 54.7; Phi = k X 60', /, 19X, 'S : Screw-Boat- Th = 67.5; Phi = k X 60 + 30', /, 19X, 'B : Boat - Th = 90.0; Phi = k X 60', /, 19X, 'T : Twist-Boat- Th = 90.0; Phi = k X 60 + 30', /)('7-Membered Rings : C : Chair', 43X, 'I.K. Boessenkool et al., J.Cryst.Mol.Struct., 10,(1980),11-18', /, 18X, 'TC : Twist-Chair', /, 19X, 'B : Boat', /, 18X, 'TB : Twist-Boat', /)('8-Membered Rings :CR : Crown - Q(2)=Q(3)=0, Q', '(4)', 2A, '0', 28X, 'Palyulin et al., J.Mol.Struct.,70,(1981', '),65-75'/19X,'B : Boat - Q(3)=Q(4)=0, Q(2)',A,' 0 Ph', 'i(2) = k X 90 + 45'/18X, 'BB : Boat-Boat - Q(3)=Q(4)=0, ', ' Q(2)', A, ' 0 Phi(2) = k X 90 '/19X, 'C : Chair - ', 'Q(2)=Q(4)=0, Q(3)', A, ' 0 Phi(3) = k X 45 '/18X, 'LC : L', 'ong-Chair- Q(2)=Q(4)=0, Q(3)', A, ' 0 Phi(3) = k X 45', ' + 22.5'/)(/, 'Definitions (All Values Rounded on Esd)', /, 40('-'), /, 'Dev', 12X, '- Deviation of Atom I from ', 'Cremer&Pople Plane (Defined Differently from Least-Squares ', 'Plane)', /, 'Cs(I),C2(I) - Mirror Plane and 2-Axis Asym. ', 'Par. for Atom I (See Duax et al., Topics in Stereochemistry,', 'V-9, (1976) pp.271-383)', /, 'Cs(I-J),C2(I-J)- Asymmetry ', 'Parameters for Bond I-J', /, 'Tors(I-J) - Torsion Angle', ' for Bond I-J', /)(//, 'Descriptors for Torsion Angles', 40X, 'Descriptors for Ring ', 'Substituents (J.Appl.Cryst.,1983,16,431)', /, 30('-'), 40X, 62('-'), //, 'Torsion Angle Range', 5X, 'Full Descriptor', 5X, 'Short Descriptor', 10X, 'Angle Range of Subst. Full ', 'Descriptor', 5X, 'Short Descriptor', /, 60('-'), 10X, 60('-'), /, 4X, '0 TO 30 Deg', 5X, '+ Syn-Periplanar', 7X, '+sp', 23X, '0 TO 30 Deg.', 12X, 'Axial', 12X, 'ax', /, 3X, '30 to 90', 9X, '+ Syn-Clinal', 11X, '+sc', 22X, '30 to 60', 11X, 'Bisectional', 12X, 'bi', /, 3X, '90 to 150', 9X, '+ Anti-Clinal',11X, '+ac', 22X, '60 to 90', 12X, 'Equatorial', 12X, 'eq', /, 2X, '150 to 180', 9X, '+ Anti-Periplanar', 7X, '+ap', /, 4X, '0 to -30', 9X, '- Syn-Periplanar', 7X, '-sp', /, 2X, '-30 to -90', 9X, '- Syn-Clinal', 11X, '-sc', /, 2X, '-90 to -150', 9X, '- Anti-Clinal', 11X, '-ac', /, 1X, '-150 to -180', 9X, '- Anti-Periplanar', 7X, '-ap')(//, '*** NOTE *** ', '- For Ring Puckering Comparisons: Make Sure that the', ' Absolute Configuration, Pivot Atom and Cyclic Sense Agree.', /, 13X, '- The "RING AT1 AT2 AT3 ... ATn" Instruction Gives', ' the User Explicit Choice of Pivot Atom (AT1) and Sense', ' (AT2).', /, 13X, '- Use TRNS Instructions to Obtain the', ' Required Absolute Configuration.',/, 13X, '- The Values of', ' Theta and Phi [ = Phi(2)] Depend on the Abs. Conf. and the', ' Choice of the First and Second Ring Atom.', /, 13X, '- Alternatively, Appropriate Phase Shifts may be Applied', ' to the Same Effect (see Below)', //, 13X, 'For Correct Usage', ' of C&P Puckering Parameters see also: D. Cremer, ', 'Acta Cryst. (1984). B40, 498-500.', /)sp(132('-'), /, 5X, '(Continued)', 6X, 8(3X, A, ' -->'))(20X, 8(10X, A))('Hexafuranose Nomencl.', 4X, 'O5', 11X, 'C2', 11X, 'C3', 11X, 'C4', 11X, 'C5', 9X, '(IUPAC-IUB: Eur.J.Biochem. (1983), 131, 5-7)')('Pentafuranose Nomencl.', 3X, 'O4', 11X, 'C1', 11X, 'C2', 11X, 'C3', 11X, 'C4', 9X, '(IUPAC-IUB: Eur.J.Biochem. (1983), 131, 5-7)')(I3, '-Membered Ring (', I2, ')', 8(3X, A, ' -->'))('Weighted Average Ring Bond Distance = ', F6.4, '(', I3,',',I3,') Ang. - NOTE: 1st esd. Internal, 2nd esd External.')('Weighted Average Abs. Torsion Angl. = ', F6.2, '(', I3, ',',I3,') Deg.',3X,'see: e.g. Domenicano et al., Acta Cryst.', '(1975), B31, 221-234.')('Cremer & Pople Puckering Parameters', 2X, '[D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), ', '1354-1358]', /, 132('-'))(/, ':: C & P - Puckering Analysis may be DUBIOUS since', ' %(Bond Distance Range/Average) =', F6.1, ' > ', F5.1, ' %', /)(/, '* NOTE * ', '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Q(4) into - Q(4), Phi(2) into Phi(2) + 90 and', /, 11X, 'Phi(3) into Phi(3) + 135')(//, '* NOTE * ', '- A Change of the Absolute Configuration Transforms Theta', ' into 180 - Theta and Phi into 180 + Phi.', /, 9X, '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Theta into 180 - Theta and Phi into Phi + 120.', /, 9X, '- A Change of the Sense Transforms Theta into 180 - Theta', ' and Phi into 180 - Phi, and Vice Versa.')(/, '* NOTE * ', '- A Change of the Absolute Configuration Transforms Phi(2)', ' into 180 + Phi(2).', /, 9X, '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Phi(2) into Phi(2) + 144.', /, 9X, '- A Change of the Sense Transforms Phi(2) into 180 - Phi(2).')(/, 'Pseudorotation Parameters P and Tau(M), (S.T.Rao, ', 'E.Westhof & M.Sundaralingam, Acta Cryst (1981), A37, 421-425)', /, 132('-'))('P =', F6.1, '(', I3, ') Degree, Tau(M) =', F6.1, '(', I3, ') Deg. for Reference Bond ', A, '--> ', A, ' [add 144 Deg. to P for each shift to next Bond]')(84X, '[Ring-Sequence Change of Sense : P ---->>> - P]')(/, 'Note: DELTA [Defined in Altona,C.,Geise,H.J.,', 'Romers,C.(1968). Tetrahedron, 24, 13-32] = 2 * P =', F7.1, ' Deg.')(/, 'Nearest Furanose Pucker Descriptor - (see W. Saenger', ', Principles of Nucleic Acid Structure, 1983, pp19', /, 132('-'))-exo -endo('Descriptor: T(wisted) ', 2A, ', ', 2A, 5X, 'Absolute Configuration: ', A)('Descriptor: E(nvelope) ', 2A, 5X, 'Absolute Configuration: ', A)(/, 'Closest Pucker Descriptor: Twisted on ', A, '-- ', A)(/, 'Closest Pucker Descriptor: Envelope on ', A)('No C & P - Puckering Analysis since =', F5.1, ' < ', F6.1, ' Deg.')BiEqAx(31X, 'Analysis of Ring Substituents', /, 31X, 29('='), /, 6X, 'Bond', 13X, 'Distance', 5X, 'Angle with C&P Plane Normal', /, 63('-'))??@@@FB}&'7333?fff?@@A>pB@8C> #> ACAAAgCoCrEuFeIrMnN NiO PdPtRuSbTiV H(('Bond Valence Analysis - Assume Valence = ', A, ' -- Min. BondVal Contribution = ', F5.2, ' * Cation Val.', /, 100('='), /, 'N.E. Brese & M. O''Keeffe', ' (1991) Acta Cryst. B47, 192-197.', /, 'I.D. Brown (2002). The Chemical Bond in Inorganic', ' Chemistry: The Bond Valence Model. ', 'Oxford University Press.')(/, 'Nr', 6X, 'Bond', 12X, 'Dist', 6X, 'R', 4X, 'B BVal Sum Diff - Source')C (7X, F6.0, F4.0)(I2, 2X, 2A, F10.4, F7.4, F5.2, 3F6.3, ' - ', A)(4X, 2A, F10.4, 33X, '(Contribution below Minimum, Skipped)')(4X, 2A, F10.4, 33X, '(Contribution not Tabulated, Result Dubious !)')Cu(2A, ' Vsum =', F6.2, ', Dmax =', F8.4, ', Nsum =', I3)??@('[', I6, '] = ', A)?v('Statistics of Bond Length per Bond Type (NOTE: ', 'A Indicates 10 Occurrences, B Indicates 11, Etc. and', ' * more than 35)', /, 132('='), //, 'Bond Type Nr', 4X, 'B.P.', 2X, 'd(min)', 2X, 'd(max)', 3X, 'd(av) Sumrad Note', 2X, '0.0', 7X, '0.5', 7X, '1.0', 7X, '1.5', 7X, '2.0', 7X, '2.5', 7X, '3.0 Angstrom', /, 58('-'), 3X, 35('I-'), 'I')(F8.4)Hw-(2A, ' -- ', 2A, I4, A, 3F8.4, F7.2, 4X, A, 3X, A, /) C-C(//, 'Selected Bond Lengths (Angstrom) - ', 'see M.F.C. Ladd & R.A. Palmer, ', 'Structure Determination by X-Ray Crystallography (1985)', /, 132('='), //, 49X, 'Formal single bonds', /, 49X, 19('-'), /, 'C4-C4 1.54 C4-C3 1.52 C4-C2 1.46 C4-N3 1.47 C4-N2 ', '1.47 C4-O2 1.43 C3-C3 1.46 C3-C2 1.45 C3-N3 1.40 ', 'C3-N2 1.40', /, 'C3-O2 1.36 C2-C2 1.38 C2-N3 1.33 C2-N2', ' 1.33 C2-O2 1.36 N3-N3 1.45 N3-N2 1.45 N3-O2 1.36 ', 'N2-N2 1.45 N2-O2 1.41', //, 49X, 'Formal double bonds', /, 49X, 19('-'), /, 'C3-C3 1.34 C3-C2 1.31 C3-N2 1.32 C3-O1', ' 1.22 C2-C2 1.28 C2-N2 1.32 C2-O1 1.16 N3-O1 1.24 ', 'N2-N2 1.25 N2-O1 1.21', /)('Formal triple bonds', 17X, 'Aromatic bonds', /, 19('-'), 17X, 14('-'), /, 'C2-C2 1.20', ' C2-N1 1.16 C3-C3 1.40 C2-N2 1.34 N2-N2 1.35', //, 'The notation in the table indicates the connectivity of the', ' atoms', //, 'For more detailed standard bond distance tabulations see: ', 'J. Chem. Soc. Perkin II, (1987), S1-S19;', /, 'J. Chem. Soc. Dalton Trans. (1989), S1 - S83 or ', 'International Tables C, (1992), 707-791.')?8?o:=A?>̌??̬??Bo: BB @BtBB@4CpA?o;?BBB=?@A(AAA>̼AAAffA(':: Type Y(es) to continue this plot sequence, ', ' or another instruction', /)@L?>??L==@@@@̼@B?33?@?8XR XROTYR YROTZR ZROT(///, 'Range for Generating Atoms is X:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')',/, 30X, 'Y:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')' /, 30X, 'Z:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')')II('Maximum Number of Polyhedra', I5, ' has been Exceeded')(':: Error Nr.', I3, ' in POLY')('Maximum Number of Atoms', I5, ' has been reached')p??8 Ao:=w+2??zD@pB@fff?D<o:?w+2 AC8?@@w+2?o:'78?D> UNKNOWN INSTRUCTION - IGNORED', /)('PLOT ADP RESD ', I5)MENU ONENTER RETURNCOOR******A@@o:?@F?@C?3 ?@̌?@@Ѹ?>'7G?r?^?.>9MMZ^M|MYMM9MNXM??L? @?Ѹ('Give Text[size =', F5.2, ']', A)Give Text:@?L=NOMOVE AND NO EXPAND FORCEDNOMOVE FORCEDINPUT ATOMS MOVED X YProb = Temp = RES= - (>4š> ??>@`(/, ':: Sorry, No Analysis for JANA(F) data.', /)(/, ':: Sorry, No Analysis when Weight Parameter A ', 'Negative', /)(/, ':: Determine Theta(max) Dataset')(/, ':: Theta(max) =', F6.2)(/, ':: Sorry: CIF & FCF (LIST 4) style data required ', 'for running TwinRotMat', /)TWINROTM(/, 'TwinRotMat: Analysis of the Fo/Fc CIF for Unaccounted' ,' (Non)Merohedral Twinning', /, 79('='), /)ANALVAR(':: W1, W2 =', 2F10.4)(/, ':: Bijvoet/Hooft Analysis with SHELXL/FCF(hklf4) Only !', /)(/, ':: No Reflections found')?K]@IOSLIOSWLINELOGLNPP SCATSETSIGLSTANVARI(/, ':: Hmax =', I5, ', Kmax =', I5, ', Lmax =', I5)(/, 'ST/L d # Nobs R1 wR2 S', ' 0 Percent Distr. for I .gt. 2*s(I) 100', /, 80('='))(F4.2, F5.2, 2I6, 3F6.3, 1X, A)(39X, 'I', 19X, 'I', 19X, 'I', /, 19X, 'Percent Observed: 0',18X, '50', 17X, '100')(/, ':: R1 =', F6.3, ', wR2 =', F6.3, ', S =', F6.3, ', Nref =', I7, ', Nobs =', I7, ', Npar =', I5)(/, ':: R1 =', F6.3, ', wR2 =', F6.3, ', S =', F6.2, ', Nref =', I7, ', Nobs =', I7, ', Npar =', I5)('::',13X, 'wR2 =', F6.3, ', S =', F6.3, ' (Non Optimized Weights)')('::',13X, 'wR2 =', F6.3, ', S =', F6.2, ' (Non Optimized Weights)')NPP for (Fobs**2 - Fcalc**2) / Sigma(Fobs**2)('Sigma Includes SHELXL WGHT Par.', 2F9.4)? A?@@ @B>B}B\yDAnalysis of VarianceA(':: Sigma Includes SHELXL WGHT Par.', 2F9.4)(':: K = Mean[Fo^2]/Mean[Fc^2] for Group - ', '(Fo^2, Fc^2 from FCF)')('Fc/Fc(max)', 4X, 11F6.3)('Number in Group ', 10I6)(' GooF ', 10F6.3)(' K', F7.3, 9F6.3)('Resolution(A)', 1X, 11F6.2)('Resolution Dependence for Fc/Fc(max) .LT.', F7.3)('Abs(', A, ')', 4X, 14I5)('Number ', 14I5)('PerObs Fo2', 14I5)('PerObs Fc2', 14I5)fff???}B}AWorkinGA(/, 'Sorted List of Twin Overlap Candidates', /, 60('='), /, ' H K L Iobs Icalc SigI', ' Delt/Sig Theta', /, 60('='))(/, 'Alpha = (Iobs - Icalc) / (Jcalc - Icalc)', /)(' H K L Iobs Icalc SigI', ' Delt/Sig Theta', ' DTheta Alpha Rot Axis', /, 89('='))(3I3, 2F13.2, 2F9.2, 3F7.2, 3I5)(60('='))?PG@?B8B4CL=Dd??zDToo few Fobs .GT. Fcalc Reflections for TwinRotMat Analysis(/, 'Section 8', /, 79('='), /, 'Check for Unaccounted Twinning with the TwinRotMat Algorithm', ' - N(selec) =', I6, /, 79('='))('Note: This Analysis is Based on Fc calculated from', ' Coordinates in the CIF.', / 79('='))('Note: This Analysis is Based on Fc Taken from Fo/Fc', ' File', /, 79('='))(/, ':: Too few Fobs >> Fcalc Reflections for', ' TwinRotMat Analysis', /)Fc from CoordinatesFc from Fo/Fc File TwinRotMat33?@@('Analysis of Fo/Fc Data for Unaccounted (Non)Merohedral', ' Twinning for: ', A)('Cell:', F8.5, 3F7.3, 3F7.2, 2X, 'Spgr: ', A)('Criteria: DeltaI/SigmaI .GT.', F5.1, ', DeltaTheta', F5.2, ' Deg., NselMin =', I4)('N(refl) =', I7, ', N(selected) =', I5, ', IndMax =', I3, ', CritI =', F4.1, ', CritT =', F5.2)('Wavelength Used in this Analysis', F10.5, ' Ang.', /)No Refl Selected(/, 'No Applicable Twin Law(s) Detected from Fo/Fc Analysis', '-or Already Accounted for', /)ff?('2-axis (', 3I4, ' ) [',3I4, ' ]', ', Angle () [] =', F6.2, ' Deg, Freq =', I6)(8X, 13('*'))(24X, 13('*'))(2I2, I3)f('(', F6.3, 2F9.3, ') (h1) (h2)', 19X, 'Nr Overlap =', I6)('(', F6.3, 2F9.3, ') * (k1) = (k2)', 25X, 'BASF =', F6.2)('(', F6.3, 2F9.3, ') (l1) (l2)', 24X, 'DEL-R =', F6.3)(/, 'Note: Symmetry Equivalent Twin Laws are not Listed !', /)No Twin Law Detectedff?33?@@?333??33@ #>? @(3X, 'nr', 6X, 'H K L', 7X, 'FOK', 7X, 'FCK', 7X, 'SIG', 5X, 'HT KT LT', 6X, 'FCKT', 8X, 'TH', 7X, 'THT', 4X, 'DEL-TH', /, 105('='))(':: Unobserved Partner for ', 3I5, ' : ', 3I5)(3I4, 2I8, I4)(I5, I7, 2I4, 3F10.2, I7, 2I4, 4F10.2)(5X, I7, 2I4, 3F10.2)(/, ':: TwinRotMatrix #', 4I5)(':: Total Number of Reflections in HKLF 5 file =', I6, /, ':: Number of which with Twin Contribution =', I6, /, ':: Estimated BASF Line =', 8F6.2)??@RESOPlotTwinLat33@Twin Matrix(3F7.3)('[', I3, 2I5, ' ]')('(', I3, 2I5, ' )')Zone - H =Zone - K =Zone - L =('Resol = ', F5.1)(' BASF =', F6.2)('DRVAL =', F6.3)('SpGr ', A)('a ', F7.2)('b ', F7.2)('c ', F7.2)('alpha', F7.2)('beta ', F7.2)('gamma', F7.2)@fff?ff>?8B4C>L>333??@? #< ף<>=I(calc)I(obs)log[I(calc)]log[I(obs)](/, ':: Space Groups Differ: ', A, ' & ', A, /)I(obs)1I(obs)2log[I(obs)1]log[I(obs)2]SCATTER PLOT(I8)(A, '-Max', 3X, F10.2)(A, '-Max', F8.4)('N(refl) ', 2I8)('N(plot) ', I8)('Scale', 12X, F8.4)('NP-Plot-CC', 7X, F8.4)('NP-Plot-INTERCEPT', F8.4)('NP-Plot-SLOPE', 4X, F8.4)('A ', 2F8.4)('B ', 2F8.4)('C ', 2F8.4)('Alpha ', 2F8.2)('Beta ', 2F8.2)('Gamma ', 2F8.2)('Volume ', 2F8.1)('R1 (CIF)', F7.4)('wR2 (CIF)', F7.4)('S (CIF)', F7.4)('R(int) ', F7.4)('SPGR1 ', A)('SPGR2 ', A)('R_A ', 2F8.4)('R_B ', 2F8.4)('R_C ', 2F8.4)('R_Alpha ', 2F8.2)('R_Beta ', 2F8.2)('R_Gamma ', 2F8.2)('(', 3F7.3, ')')('(', 3F7.3, ') A')('(', 3F7.3, ') B')??33@@33@33s@? @@?L>END EXIT FROM NPP NUVAL NUVALUSET SIGMA SLOPE WGHT Memory Allocate Problem in PLA120(//,'Hooft y Parameter Value .',F9.3,'(',I2,')')(/,'Flack Parameter Value ....',F8.3,'(',I2,')')(/, 'No BIJVOET/HOOFT Analysis for Neutron data')(/, ':: No Bijvoet Pair Analysis for Centrosymmetric', ' Structure')(':: No Bijvoet Pair Analyses: More than', I6, 'Reflections (use Merged Data)')('Section 9')(79('='), /, 'Bijvoet Pair Analysis - F(calc) from ', A, /, 79('='))(/, 'Excluded Outliers with Observed Bijvoet Difference', ' .GT.', F10.2, /, 79('='), /, 'Nr H K L FOKD FCKD SIGD', /, 79('='))(I3, 3I5, 3F10.2)(/, 20X, 'etc.', /)('Analyses of Bijvoet-Pair (Friedel-Pair) Differences', ' for abs(Fcalcl**2 - Fcalc2**2))/Sigma .GT. ', F6.2, /, 101('='), 24X, '|I+-I-|', /, 125X, 7('-'), /, ' H1 K1 L1 FO1**2 FC1**2 SIGMA1', ' H2 K2 L2 FO2**2 FC2**2 SIGMA2 DELOBS ', 'DELCALC SIG(DEL) DLC/SIG DLO/DLC DC-DO/S I+ + I-', /, 132('='))(/, 'Flack Parameter Value ....', F8.3, '(', F6.3, ')')('Number of Bijvoet Pairs ..', I8, '[', I6, ']')('Friedel Pair Coverage ....', I8, '%')('Res.Scat..................', F8.4, /, 'Friedif ..................', I8)(/, 62X, 'DLC DLO |I+-I-|', /, 41X, 'DEL', 5X, 'DEL SIG --- --- -------', /, ' H1 K1 L1 I1(obs) H2 K2 L2 I2(obs) OBS', ' CALC DEL SIG DLC I+ + I-', /, 79('='))(2(3I3, I8, 1X), 2I8, I7, 2F6.2, F8.5)(2(3I3, F8.1, 1X), 2F8.1, F7.2, 2F6.2, F8.5)(2(3I3, 2F10.2, F8.2), 2F8.2, F9.2, 2F8.2, F8.3, F9.5)(//, 'Hooft y Parameter Value .', F9.5, '(', F7.5, ')')(/, 'Note: The supplied FCF is likely NOT based on a', ' TWIN/BASF Refinement')(/, '*** Warning *** :', /, 'This y value is invalid when an FCF', ' based on a BASF/TWIN Refinement is used.')(/, 'Note: The Supplied FCF is likely based on a', ' TWIN/BASF Refinement')(/, 'Low Friedel Pair Coverage: No Hooft y Parameter', ' Reported in Validation', /)(/, 'Average Weighted Ratio =', F6.2, ' for', I5, ' Bijvoet Pairs (out of', I7, ')', /, ' MIN, MAX = ', 2F8.3, /)(/, ':: No Bijvoet Pairs Found', /)(/, ':: No Bijvoet Pairs with Significant Fcalc ', 'Differences in FCF Found', /)#tI??@@@ #<B@F\yDOGyD@@@=>N}a+?z8?OGBIJVOET-PAIR BIJVOET-DIFFERENCE SCATTER PLOTBIJVOET-PAIR PARSONS-DIFFERENCE SCATTER PLOTBIJVOET-PAIR DIFFERENCE VERSUS THETA SCATTER PLOTBIJVOET-PAIR DIF-DIF/SIG VERSUS THETA SCATTER PLOTBIJVOET-PAIR DIFFERENCE VERSUS LOG(FC2) SCATTER PLOTBIJVOET-PAIR DIF-DIF/SIG VERSUS LOG(FC2) SCATTER PLOT5ff&@RED = Difference Signs Disagreě?OBS = MarkedFcalc from Fcalc Data in FCFFcalc from Model Data in ('Parsons z =', A, ',', I5, ' Pairs')('Res.Scat. =', I6, ' * 0.0001')('Friedif =', I6, ' stat [', I5, ' obs]')('Friedif =', F6.1, ' stat [', I5, ' obs]')('Friedif * Flack(su) =', F5.1)('RA =', F6.3, ', RD =', F6.3)Probability Plot Slope Applied Diff(Fobs**2)Dif(Iobs)/Sum(Iobs) Diff(Fcalc**2)Dif(Ical)/Sum(Ical)333(3I3) #>4fff?@L=??@F#tI A@ff>?>>Space Group('Wavelength ', F10.5)('Flack x ....', A)>('Parsons z ..', A)('Bijvoet Pairs', I8)('Coverage ...', I9)('DiffCalcMax.', F9.2)('Outlier Crit', F9.2)('Scatter Plot')('Sigma Crit..', F9.2)('Select Pairs', I9)('Number Plus ', I9)('Number Minus', I9)('Slope ......', F9.3)('Normal Prob. Plot')('Student-T Prob. Plot')('Sample Size.', I9)('Corr. Coeff.', F9.3)(' ', F9.3)('Intercept ..', F9.3)('Bayesian Statistics')('Student_T Nu', I9)('Distribution Gaussian')('Theta_Min ..', F9.2)('Theta_Max ..', F9.2)(F9.3)(6X, 'n/a')Not Enantiopure(E9.1)('P2(true)....', A)('P3(true)....', A)('P3(rac-twin)', A)('P3(false) ..', A)('G ..........', F9.4)(F9.4)('G (su) .....', A)('Hooft y ...', A)?L>?#tIL?fff?MbP?33@8.npp.tpp(2G12.5)PP for (delta(G * Fcalc**2) - delta(Fobs**2))/SigmaSigma = sqrt(sigma(Fobs1**2) + sigma(Fobs2**2))('G =', F9.4)('G =', F9.4, ' - nu =', F6.2)?I/SIGMA versus LOG10(I) PLOT - (Diederichs Plot)I/SIGMAW versus LOG10(I) PLOT - (Diederichs Plot)SIGMA versus LOG10(I) PLOTLOG10(SIGMA) versus LOG10(I) PLOT@('SHELXL-weight-a', F10.3)('SHELXL-weight-b', F10.3)See K. Diederichs (2010). Acta Cryst., D66, 733-7403@?Data ............... Device Type ........ Data Collection .... Data Reduction ..... Absorb Details ..... Structure Refinement Yellow Dots = Sigma(I)White/Black Dots = SigmaW(I)(' H K L Iobs SigIobs I/SigI')(5X, '... etc ...')(3I4, F9.1, 2F8.1)??L>ff>=?? ף> A?o:ff?.sar(/, ':: VOID/SOLV Gridstep (Angstrom) (re)set to', F5.2, ', Percent Memory =', F5.1)[('Search for and Analysis of Solvent Accessible Voids', ' in the Structure - Grid =', F5.2, ' Ang., Probe Radius =', F6.2, ' Ang., NStep =', I2)('Warning: No Hydrogen Atoms in VOID/SQUEEZE Model')(':: Nr of gridpoints at least', F5.2, ' Ang.', ' from nearest vdWaals Surface=', I8)AVOIDS(A, /, 132('='), /)('van der Waals (or ion) Radii used in the Analysis', /, 80('='), /, 16(3X, A))(80('-'), /, 16F5.2)(3(/, ':: Grid: ', A, '-Axis Step =', F7.4, ' = Points', I4, ', Angstrom Step =', F5.2), //)(//, 'SOLV-Map Gridpoint Entries: ', //, '- Numerical : Atom Type Number', /, '- ''*'' : Atom Type Number > 9', /, '- Alphabetic : Independent Solvent Accessible Void', /)(/, 'Atom Type Number ', I3, ' = Label ', A)(/, ':: Internal Problem: Request Aborted')(':: Nr of VOID Grid-points =', I8, ', Percent Filled Space', F5.1, ' (= Packing Index)')('No Packing Index - Disordered Structure')('(See A.I. Kitajgorodskij, Molecular Crystals and', ' Molecules, New-York, Academic Press, 1973.)', /)('Too Many Voids')\(A, '-Section : ', I5, ' - (Max =', I5, ') --- ', A, '-Vertical and ', A, '-Horizontal', /)(130A)Collect S.A.R.0A(':: Total Potential Solvent Area Vol', F9.1, ' Ang^3', /, 18X, 'per Unit Cell Vol', F9.1, ' Ang^3 [',F4.1,'%]', /)('Note: Expected volumes for solvent molecules are:', /, 6X, 'A hydrogen bonded H2O-molecule 40 Ang^3', /, 6X, 'Small molecules (e.g. Toluene) 100-300 Ang^3', //, 6X, 'Values below for gridpoints and volumes in [] ' /, 6X, 'refer to areas where atom centers may reside.')(/, ':: Use the CALC SQUEEZE instruction to calculate ' , 'and optionally correct for', /, ':: Density identified in solvent accessible areas', ' (Reflection data required)')('Area #GridPoint VolPerc. Vol(A^3)', 2X, 'X(av) Y(av) Z(av) Eigenvector(frac) Sig(Ang)')(/, A, /, 80('-')) Sqrt(Eigenvalues) (Ang.)(I2, I7, '[', I6, ']', I3, I6, '[', F6.1, ']', 1X, 3F6.3, I2, 1X, 3F6.3, F6.2)(I2, I7, '[', I6, ']', I3, I6, '[', F6.1, ']', 1X, 3F6.3, 3F8.3)(':: Unit cell Contains NO Residual Solvent', ' Accessible Void.')(' :: Note: use CALC VOID (not CALC SOLV) for', ' Packing Index. ', /)Y](':: Note: VOID/SOLV/SQUEEZE is relatively', ' compute intense and experimental', /)Z^(I3, 7F7.2)(5X, 'Report the Distance from VOID-CG to Boundary in ', 'EV-Directions', //, ' Nr', 1X, 'MinEV1', 1X, 'MaxEV1', 1X, 'MinEV2', 1X, 'MaxEV2', 1X, 'MinEV3', 1X, 'MaxEV3', 1X, 'MaxDist (Ang)', /, 80('=')).slv('TITL ', A, /, 'TRAN ', 3F9.4, F8.4, 2F9.4, 2F8.4, F9.4, /, 'CELL ', 6F9.4, /, 'SIZE', 3I8)('SECTION', I8)(250I1)('ATOMS', I8)(A, 3F10.4)f3dF3DEXE.slv &(/, 'Problem, IPR(210) set to zero')?@A?B L>?L>L??F>@AyDVOID Array too small; raise NVD for larger versionBond Overflow: NBOND .GE. NP23>B@@@@?>@L??(/, ':: A, B, C (Angstrom) = ', 3F8.3, /, ':: NX, NY, NZ (SOLV-MAP) = ', 3I8, ' - SAR-GridPoints =', I8,/, ':: NX, NY, NZ (FFT-MAP) = ', 3I8, ' - SAR-GridPoints =', I8,/, ':: Resolution (FFT-MAP) = ', 3F8.2, ' Angstrom')@@?('SQUEEZE - Procedure (cf. BYPASS-procedure - ', 'P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, ', '194-201)', /, 120('='))(24X, 'PLATON/SQUEEZE ')('Cycle R(F) Nref(Hemi) R(F)>4*sig(F) Nref', ' El(Solv)/Cell')(/, 'F: No Suitable Reflections Found', /)(/, ':: Fo-Scale =', E12.6, ' - SinT/L-Min =', F5.2, ' for Fo/Fc-Scaling', /)(/, ':: NREFB, NREFA, NREF:', 3I10, /)(':: Missing Reflections with sin(theta)/lambda =', F5.2, /, 4X, 'H', 4X, 'K', 4X, 'L', 5X, 'ASOLV', 5X, 'BSOLV')(3I5,2F10.2)(':: Cycle =', I3, ', R(F) =', F5.2, ', Nref(Hemi) =', I6, ', R(F > 4SIGF) =', F5.2, ' Nref =', I6)(I3, F9.3, 3X, I10, F12.3, I11, I10)(/, 'F: Scratch Array Overrun Code', I2, ' (Fatal)', /, ' Use larger program version i.e. larger NVD', A, /)('Void X(av) Y(av) Z(av) Volume Ang^3 El-Count (e-)', ' Vol/Electron Vol/Atom')(A, /, 80('='))(I4, 1X, 3F6.3, 3X, I10, I9, 8X, F10.1, I9)('Total (Positive) Electron Count in Voids/Cell =', I9)(/, 'Total (Fo-Fc)map Electron Count in Unit Cell =', I9)(/, 'VOID-Fo-Fc-Map: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2, /, 'PeaksCloseToAtoms: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2)_sqd.sqf_sq.sqf('# SQUEEZE RESULTS ', /, '# Note: Data are Listed for all Voids in the P1 Unit', ' Cell', /, '# i.e. Centre of Gravity, Solvent Accessible Volume,', /, '# Recovered number of Electrons in the Void and', /, '# Details about the Squeezed Material', /, 'loop_', 7(/, 2X, A))(I4, 3(F7.3), 2I10, 1X, A)' '(A, F6.2)(A, ' ?').dum.res_sqd.ins_sq.ins('ABIN')ABINL.S.('L.S. 5 0', I5)_sq.hkl_sqd.hkl(3I4, 2I8, 4X, 6F8.5, I8, 2F8.2, F8.4)(3I4, 2I8, 52X, I8, 2F8.2, F8.4)(' H K L Sinth/l F(obs) F(mod) F(solv) ', 'F(tot) D(F^2)/S I Sig(I)', /)(3I3, 6F8.2, F12.2, F10.2)_sq.fab(3I5, 2F10.2)('# Missing Reflections Below sin(th)/lambda=', F5.2, /, 'loop_', 4(/, 2X, A))(3I5, F10.3)(A, /, ';')(';')L??L>@@8?@333?A ף;AL #<C4CAzD('SQUEEZE Statistics on the Difference Map Phasing', /, 80('='), //, 'FcMod = Average contribution to Fc from discrete model', /, 'FcSolv = Average contribution to Fc from solvent region', /, 'FcTot = Average Fc total ( = model + solvent contrib.)', /, 'DelMS = Average Phase difference between model and', ' solvent contrib.', /, 'DelMT = Average Phase difference between model and', ' combined contrib.', /, 'N = Number of reflections in Sin(Theta)/Lambda range',/, 'R(Mod) = SIGMA(ABS(ABS(FcMod) - Fo)) / SIGMA(Fo)', /, 'R(Tot) = SIGMA(ABS(ABS(FcTot) - Fo)) / SIGMA(Fo)', /, /, 'SinT/L ', ' N R(Mod) R(Tot)', /, 80('='))(F4.2, 4F9.2, 2F8.2, F7.0, 2F7.3)(/, 'Comments on and Analysis of the SQUEEZE run', /, 80('='))(/, '- Significant Residual Density Excursion(s) in the', /, ' Ordered part of the Structure:', 2F6.1)(/, '- Model includes', I4, ' Isotropic Non-H-Atoms', /, ' Rerun SQUEEZE with Anisotropically Refined Model')(/, 27(A, /), /)S U M M A R Y>('Significant Residual Model Density Excursions:', F5.1, ',', F5.1)('Number of Missing Reflections below sin(th)/L =', F5.2, ' =', I4)Electron Count UncertainA?fff?>?x_dummy.hklx_dummy.ins('ACTA', /, 'LIST', I3)(A, I3, 10I5)Substituted:ACTADAMPDeleted: x_dummyx_dummy.cif_refine_ls_R_factor_gt_refine_ls_wR_factor_ref_refine_ls_goodness_of_fit_ref_refine_diff_density_max_refine_diff_density_min -q +0platon.log x_dummy.cif -q x_dummy.cifx_dummy_sq.sqz# Solvent# Electronsx_dummy_sq.fabx_dummy.fabx_dummy_sq.insx_dummy_sq.hkl_sq.sqzx_dummy_sq.sqfx_dummy_sq.lis_sq.lisx_dummy.resx_dummy.eldx_dummy.lstx_dummy.fcf(//,'HYBRID: SQUEEZE/SHELXL LOOP RESULTS',//, '-------------S.H.E.L.X.L.2.0.1.4--------- -----SQUEEZE----',/, 'CYC R1 wR2 S RhoMax RhoMin Electrons Volume')(I3, 3F8.4, 2F6.2, 2F8.1)?(/, ':: However, no reflection data found', /)(':: SCF =', F10.6)(/, 'NVD too Small in PLA132', /).cif_pl.cif('data_', A).sqf_pl.fcf('#', /, '# h,k,l, Fc-squared, Fo-squared,', ' sigma(Fo-squared) and status flag', /, '#')('# !!! FCF Generated for TEST Purposes only, ', 'NOT for FCF Deposition !!!')('data_', A, /, '_shelx_title '' ', A, ' ''', /, '_shelx_refln_list_code 4', /, '_shelx_F_calc_maximum', F10.2, /, '_exptl_crystal_F_000 ', F10.2, /, '_reflns_d_resolution_high', F10.4, //, 'loop_', /, ' _symmetry_equiv_pos_as_xyz')(1X, '''', A, '''')(/, '_cell_length_a', F9.5,/, '_cell_length_b', F9.4, /, '_cell_length_c', F9.4, /, '_cell_angle_alpha', F9.3, /, '_cell_angle_beta', F9.3, /, '_cell_angle_gamma', F9.3, //, '_shelx_F_squared_multiplier', F10.3, //, 'loop_', /, ' _refln_index_h', /, ' _refln_index_k', /, ' _refln_index_l', /, ' _refln_F_squared_calc', /, ' _refln_F_squared_meas', /, ' _refln_F_squared_sigma', /, ' _refln_observed_status', /, ' _refln_sint/lambda')(3I4, 2F12.2, F10.2, ' o', F10.5)(/, ':: Structure Factor Calculation including SQUEEZE', ' Contribution', /)(':: R1 =', F7.3, ' for', I6, ' Refl. with I > 2 s(I) and', /, ':: wR2 =', F7.3, ' for', I6, ' reflections', /, ':: S =', F7.3, /)??Oo:> #<zC@@(/, 'F: Scratch Array Overrun (NXX,IADR,NVD =)', 3I6, /, 3X, 'Use larger program version i.e. recompile with ', 'larger NVD', A, /)REWIND PROBLEM OF LU27(/, ':: Problem Reading .hkp File in PLA133.', /)(/, 'F: 1000000 Reflection Number in Hemisphere Exceeded')('NEW-IRPK =', I10)(/, 'F: Scratch Array Overrun', /, 3X, 'Use larger program version i.e. recompile with ', 'larger NVD', /)(/, ':: R1 =', F7.3, ' for', I6, ' Refl. with I > 2 s(I) and', /, ':: wR2 =', F7.3, ' for', I6, ' reflections', /, ':: S =', F7.3, /)(/, 'Missing Reflections below sin(theta)/lambda=', F5.2, /, 47('='), /, ' N H K L Theta', /, 29('='))(I4, 3I5,F10.2)(/, ':: Number of Removed Systematic Extinctions = ', I7, /, ':: Number of Non-extinction Reflections = ', I7, /, ':: Number of Missing Reflections = ', I7, /, ':: Number of Missing Low Order Reflections = ', I7)?85?#tI?KJo: ף;zD(3I4,3F8.0)(I4,2I3,2F7.0,F6.0)LATT P A_space_group_symop_operation_xyz_symmetry_equiv_pos_as_xyzSYMM _cell_length_b_cell_length_c_cell_angle_alpha_cell_angle_beta_cell_angle_gamma_refln_F_squared_calc_refln_F_squared_meas_refln_observed_status_refln_sint/lambda_refln_10*F_sigm_refln_F_10*sigm_refln_F_sigma_refln_index_refln__refln_B_calc_refln_phase_calc_shelx_refinement_sigma('Free Format READ Problem: ', A) (3I4, 3F12.2, 1X, A)(I4, 2I5, 3F11.2)(3I4, 4F12.0)(3I4, 2F9.0, F7.0)(3I4, 2I8)No Recognizable FCF(/, ':: Retro Extinction Correction Applied on Fo**2', ' - EXTI =', F7.4, /)(/, ':: No Suitable Reflections found in FCF-file', /)(':: STOP: Free Read Problem in FCF-file NREF =', I6)#tIBPL?o:?@8nRERnRnRQRRR-SRYSRSRTRnRTRnR-SRTR-SRnRnRnRnRnRTRnRUREURVRVRlRXRlRlR=\R]RcR=\RW_R`RlReRlRdR~aRdRlRlRlRlRlRfRlRhRiRjR~kRBB B(/, ':: TRMX = ', 9F7.2)(':: CELL', 6F10.3)FoFc OBSDELTDELG(':: Reflection Data are READ from File : ', A, ' - (', A, '-Data)').ckfcell__shelx_F_squared_multiplier_refln_scale_group_code_refln_F_squared_sigma(':: Expanded HKLF Data Record found', ' (SQUEEZE contribution added - if any)')@?ff&@@>33>?Simulated Radial Distribution('Formula ', A)('SpGroup ', A)('a ', F8.2)('b ', F8.2)('c ', F8.2)('alpha', F8.2)('beta ', F8.2)('gamma', F8.2)('Volume', F7.1)(F3.1)(F4.1)AngstromB???@@@@HB=@AVF EXPANDGENERALIST THM VALID VIEW ZONEH ZONEK ZONEL _gener.hkl(/, ':: ASYM - EXPECT GENERATE MODE')(/, 'Report Expected Number of Independent Reflections', ' for given Symmetry and Resolution.').hks('Requested FCF-FILE not Found:', A)hkl or fcf(79('='), /, 'PLATON-(Version', I8, ')-Mode=', I1, ' FCF-File Validation for:', A, /, 79('='), /, 'For Documentation: http://', A, 'FCF-VALIDATION.pdf', //, 'Section 1', /, 79('='), /, 'General Data', /, 79('='), /, 'Crystal Data From: ', A, /, 'Fo/Fc Data From: ', A, 1X, 'FCF-TYPE=', A, /, 'Space Group : ', A, /, 'Wavelength (Ang) : ', F9.5, /, 'Unit Cell (CIF) : ', 3F9.4, 3F9.3)('SHELX WGHT Pars. : ', 2F9.4)('JANA WGHT Par. : ', F9.4)('Extinction Par. : ', F9.4)(/, '>> No CELL DATA Found !! - Abort')r('Deleted Reflections (Bravais or Non-Int. I > 5 sig(I))' , /, 1X, 80('='), /)(':: Deleted : IHO =', I5, ', IKO =', I5, ', ILO =', I5, ' I = ', F10.2, 2X, 'SIGI =', F10.2)(':: Deleted (Bravais) : ', 3I5, 2F10.0)(/, 'Section 2', /, 79('='), /, 'Reflections with', ' abs((I(obs) - I(calc)) / ', A, ' .GT.', F5.1, /, 79('='), /, ' Nr H K L Theta', 5X, 'I(obs)', 4X, 'I(calc) Sigma(I) Ratio', 2X, A, /, 79('-'))SigW(I)SigW(I) RatioW(I5, 3I4, F7.2, 2F11.2, F9.2, F8.2, A, F8.2, F7.2)Sigma(I)(/, ':: Data Set TOO Large (Raise NVD of array VOID)', /)*(55X, 8('-'), 8X, 8('-'),/, 45X, 'Average =', F9.2, 8X, F8.2)(55X, 8('-'), /, 45X, 'Average =', F9.2)(/, 'Note: SigW(I) is the SHELXL optimized weight')(/, 'For I(calc) < 2 Sigma(I): = ', F10.2, ' and = ', F10.2)(/, 'Note: Negative Theta Values Mark Likely Beamstop ', 'Effected Reflections')(/, ':: Hmax =', I3, ' Kmax =', I3, ' Lmax=', I3, ' , Sorting Order : Fast ', A, ', Medium ', A, ', Slow ', A)(/, ':: No Recognizable Reflections Encountered for ', A, /)(/, ':: # of Refls in fcf less than # of Parameters for ', A, /)(/, ':: Packing Problem (NPZ)', 9I10)(/, ':: Pre-Scale Factors Applied to I and Sig(I):', 2F10.1 , /, ':: Post-Scale Factor Applied to I and Sig(I):', F10.5)(':: Scaled F(000)**2 =', 19X, F15.1, /)(/, ':: ILT Criterium', 10X, ': I < ', F5.1, ' SIG(I)')(/, ':: Friedel Related Reflections are Averaged')(/, ':: Actual Theta-Max:', F7.3, ' Deg.', ' ( Applied Theta Limit:', F7.3, ' Deg.)', /)(':: Too Many Reflections in this Zone', /, 'Try Again with Zones Perp to the Longest Axis', //)('ZONE - ', A, ' =', I5, 63X, ': + = +HKL, - = -HKL, L = ILT = 2, N = I/SIG(I)+.5 ', /, 131('-'), /, 4X, A, '--->', A, /, 3X, A, /)( 2(' H K L ILT I & SIG I & SIG', 10X), /, 130('-'))(A, 10X, A)(20('*'), ' Spacegroup Extinctions ', 16('*'))(20('*'), ' ZONE ', A, ' = ', I4, 1X, 24('*'))(I4, 5X, A)(':: Number of Deleted > TH(Max) Reflections =', I7, /, ':: Number of Deleted Non-Int. Reflections =', I7, /, ':: Number of Deleted Bravais Reflections =', I7, /)(/,':: Total Number of Reflections Encountered on INPUT', 2X, '=', I7, //, ':: Number of Less-Thans of Type H, K, L', 13X, '=', I7)(':: Number of Less-Thans of Type -H,-K,-L', 13X, '=', I7)(3I4, 2I8, /, '_platon_generate_hkl', I10)(/, ':: Number of Independent Type H, K, L Reflections =', I7)( ':: Number of Independent Type -H,-K,-L Reflections =', I7)(':: Number of Bijvoet Pairs', 27X, '=', I7)(//, ':: Consistency +HKL:', F11.2, ' PERCENT')(':: Consistency -HKL:', F11.2, /, ':: Friedel Consist.:', F11.2)(/, 'Section 4:', /, 79('='), /, 'Resolution & Completeness Statistics', ' (Cumulative and Friedel Pairs Averaged)', /, 79('='), /, 'Theta sin(th)/Lambda Complete Expected Measured Missing', /, 79('-'))(F6.2, 2F10.3, 4X, 3I9)(60('-'), ' ACTA Min. Res. ---')(/, 'Note: The Reported Completeness refers to the Actual', ' H,K,L Index Range', /)(/, 'Section 5', /, 79('='), /, 'R-Value Statistics as a Function of Resolution', ' (in Resolution Shell)', /, 79('='), /, 'Theta sin(Th)/L # R1 wR2 S Rs av(I/SigW)', 3X, 'av(I) av(SigW)', /, 79('-'))(/, 79('='), /, 'R-Value Statistics as a Function of Resolution', ' (in Resolution Shell)', /, 79('='), /, 'Theta sin(Th)/L # R1 wR2 S Rsig av(I/Sigma)', 3X, 'av(I)', 3X, 'av(Sigma)', /, 79('-'))(F6.2, F7.3, I7, 4F7.3, F7.2, 2F12.2)(/, 'R(sig) = sum(sig(I)) / sum(I) =', F8.4)(/, 79('-'), /, 'From FCF: R1 =', F7.4, '(', I7, '), wR2 =', F7.4, '(', I7, '), S =', F8.3)('From CIF: R1 =', F7.4, '(', I7, '), wR2 =', F7.4, '(', I7, '), S =', F8.3, ', Npar =', I5)(/, 'No (SHELXL) Optimized Weights: ', 'wR2 =', F7.4, 9X, ', S =', F8.3)(/, 'Section 6', /, 79('='), /, 'Summary of Reflection Data in FCF', ' - Note: Friedel Pairs Averaged')(/, 79('='), /, 'Section 6: Summary of Reflection Data in FCF', ' - Note: Friedel Pairs NOT Averaged')(79('='), /, 'Total # of Reflections in FCF.', I7, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Obs', /, 'Number above Rep. Theta(Max) .', I7, /, 'Actual Theta(Max) (Deg.) ...', F7.3, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Exp', /, 'Reported Theta(Max) (Deg.) ...', F7.3, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Rep', /, 'Actual Theta(Min) (Deg.) ...', F7.3, /, 'Reported Theta(Min) (Deg.) ...', F7.3, /)( 'Unique (Expected) ............', I7, /, 'Unique (in FCF) ..............', I7, /, 'Observed [I .gt. 2 Sig(I)] ...', I7, /, 'Less-Thans ...................', I7, /, 'Negative Intensities .........', I7, /, 'Negative Intensities < - 2 SIG', I7, /)( 'Unique (Expected) ............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Unique (in FCF) ..............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Observed [I .gt. 2 Sig(I)] ...', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Less-Thans ...................', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Missing (Total) ..............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /)( 'Missing (Total) ..............', I7, /, 'Missing Below Th(Min) ........', I7, /, 'Missing Th(Min) to STh/L=', F5.3, I7, /, 'Missing STh/L=', F5.3, ' to Th(Max)', I7, /, 'Missing Very Strong Refl. ....', I7, /, 'Beamstop Effected Reflections ', I7, //, 'Space Group Extinctions ......', I7)('Number of Bijvoet Pairs ......', I7)FCF-VALIDATIONVALIDATION REPORT FOR CURRENT FCF>??#t ?B@ @@?OG? ף<KKo:HCL=> ף;? #<̌?(28X, 2(I10, I6))(1X, 3I3, 1X, I9, I6, I2)(3I4, 2F10.2)??Q=(A, '-', A)A('Generated Data')('Friedels Averaged ')('No Friedel Average')SpaceGr a b c alpha beta gamma (A, F6.4)lambda Th(max)SigOmit(A, I6)Total Unique Obsd (I5)(3X, '(Max =', I4, ')')(I4)(/, 'Section 3', /, 79('='), /, 'Missing Reflections (Asym. Refl. Unit)', ' below sin(th)/lambda = 0.5', /, 79('='), /, ' Nr H K L sin(th)/lambda', 3X, 'Theta', 6X, 'I(calc)', 2X, 'I(calc)/I(max)', /, 79('-'))(I5, 3X, 3I5, 3X, F10.3, 6X, F7.2, A, F12.2, F13.5)(/, ' ** Note: I(max) is the maximum I(obs) ', 'encountered in the fcf-file **', //, 6X, 'Starred Reflections have a Theta below Theta(Min) =', F6.2, /)(35X, 'From CIF: Theta(Min) =', F6.2, /)Resol Perc(F4.2, F6.1)(A, I4)Layer 0 -SpGrExtMaxUniqMissingN eq 1 N gt 1 @33?L??ff@,@33S@y@@33@ff@@@@A33 A?>?L=?@?A=B # EEEQ=.cpi(3I4, F8.0)PFSimulated Powder Pattern('Lambda ', F8.5)('Temp', I5, 'K')(A, F7.2)a b c alphabeta gamma('Missing Low Order Reflections =', I4)I(cal)?('SIETRONICS XRD SCAN')(F10.3)(A, /, F7.5, /, A, /, '1')('SCANDATA')(F6.2)(F6.3)333>(I10)2-Theta Deg. / d * 100 Ang.2-Theta Deg. / d * 1000 A-1RADN('2-Theta Sorted Reflection Listing', /, 80('='), //, 4X, 'H K L 2-Theta', 6X, 'Intensity',5X, 'd Ang', /, 80('='))(3I5, F8.2, I15, F10.3)??=@EA@ff?33?@@@333?@?33=@F BBzD #<Ao;KAUTOPATTPATRMEMORY (MP3) PROBLEMS.Y.S.T.E.M - SFO**2 - PATTERSON33@̼@E.X.O.R?(':: Wavelength =', F12.5, /)(/, 'Excluded Reflections')(/, I7,' Reflections Read, of Which', I5, ' Rejected', /)('IHMIN, IHMAX =', 2I5, /, 'IKMIN, IKMAX =', 2I5, /, 'ILMIN, ILMAX =', 2I5, /, 'THMIN, THMAX =', 2F5.1)`(I5, ' Unique Reflections R =', F8.4)('Overall Scale', F12.5, /, 'Estimated U =', F6.3)('Aver ABS(E**2-1) =', F5.2)(':: Omit = ', F5.1, ' => ', I6, ' Reflections Suppressed out of', I6, /)('No Atoms')('TITL ', A, ' - EXOR', /, 'CELL ', F7.5, 6F10.4, /, 'ZERR 1', 6X, 6F10.4)('LATT ', I3)('SFAC ', 16(1X, A))('FVAR', F10.3)(A, I4, 5F10.4)('Nr Label x y z PP')&(I2, 1X, A, 3F7.3, F6.1)('HKLF 4 1', 9F8.4, /, 'END')('Sin(Th)/Lam =', F5.2, '-', F4.2, ' - Number of Remaining Atoms:', I3)8(/, 'PATTERSON', /)(I3, 3F6.3, F6.0, 2X, A) @(/, 'PATT DIP', I3, ', [TEST CRIT = >', I3, ']')EQUAL ATOM TYPE PATTERSONHEAVY ATOM TYPE PATTERSON@A('[END]', A)('[REF-XYZU]', A)???ff?33@@o;B?p@?BHC)\A=b>HBi|@B'7aDM=D Aw+2?l%@A #<;?=u?L=(knN@AzD@@@ff?fff??Y@yDpAL>ff>('Cyc R wR2 Nref Npar', 1X, 'Mean(s/u) Max(s/u) U(iso)')4!(F3.1, 2F7.3, I6, I5, F8.4, F9.4, F7.2)_log(':: RVAL=', 2F10.3, 2I10)< ף=?B@C8? #<@ A ף<@@?w+2?shelxs.insshelxs.hklshelxs.lisshelxs.res( 'Crystal Structure Solution - Stripped Version of SHELXS-86', /)LATTSFAC(/, 'V =', F10.2, 5X, 'At Vol =', F6.1, 5X, 'F(000) =', F8.1, //, ' Cell Wt =', F10.2, ' Rho =', F7.3, /)(':: Problem in SHX86')(/, ':: Cannot OPEN File Number', I5, /)?@?@@?=AA33@@@B̌??>zCpACCA B CL>ABHC5<@p}?C(k)\>@A9<$UU"U"U#U_#U_#U_#U#U-$U#UW4(3I4, 2F8.2)(//, I8, 2X, 'Reflections Read, of Which', I6, ' Rejected' //, 3X, 'Maximum H, K, L and 2-Ttheta=', 3F6.0, F8.2)(/I8, ' Unique Reflections, of Which', I7, 2X, 'Observed', //, 3X, 'R(int) =', F7.4, 5X, 'R(sigma) =', F7.4, 6X, 'Friedel Opposites Merged')(///, 'Number of Unique Data as a Function of Resolution ', 'in Angstroms', //, ' Resolution inf', 13F8.2)(/, 'N(observed) ', 13F8.0)(/, 'N(measured) ', 13F8.0)(/, 'N(theory) ', 13F8.0)(/, 'Two-Ttheta 0.0', 13F8.1)(/, '** No Observed E Above', F7.3)(///, 'Observed E .gt. ', 10F6.3, //, ' Number', 8X, 10I6)(//, 19X, 'Centric Acentric 0KL H0L HK0', 6X, 'Rest', //, 'Mean abs(E*E-1) 0.968 0.736', 4F9.3)(/, 6X, 'Summary of Parameters', /)('ESEL EMIN', F7.3, 3X, 'EMAX', F7.3, 3X, 'DELU', F6.3, 3X, 'RENORM', F6.3, 3X, 'AXIS', I2, /, 'OMIT S', F6.2, 3X, '2THETA(MAX)', F7.1)('TREF NP', F10.0, 3X, 'NE', I6, 3X, 'NTAN', I4, ' TW', F7.3, 3X, 'WN', F7.3)('SUBS TYPE', I4, 3X, 'NS', I5)('FMAP CODE', I3, /, 'PLAN NPEAKS', I5, 3X, 'DEL1', F6.3, 3X, 'DEL2', F6.3)(///, 'RE =', F7.4, ' for', I4, ' Atoms and', I5, ' E Greater Than', F7.3)B??8=>L?L>75yD #< ?HC(kϚ@@@@333??w+2?HC@A AyD@@MUBaAAE?)\?B ף;L=ff&? #< ?HC?BaDr?@?333?K@FBA(//, I4, ' NQR Included in Filter')8FP7(//, 'CFOM Range Frequency', /, 31(/F6.3, ' - ', F5.3, I7))(//, F10.0, ' Phase Sets Refined - Best Solution is Code', F10.0, ' With CFOM =', F8.4)(4(I7, '.', 3I4, F6.3, I4))??@@=? ABCfaD33B6<>J> ?EL>IC@?AA>@`@o:@A75 >>HBAL? #<.eB ף<̌?(k9<(/, ':: No Data for Fourier', ///)('Q000 1', 3F8.4)('HKLF ', 2F6.2, 9F7.3, /, 'END ', //) A9<@ ?HC??= >L?A?o: #<̜ABB`@@@@AL=', 10F6.1, /, 'Av', I1, ':', I2, 1X, 10F6.2, /, 'NonCent', 10F6.2, /, 'CentroS', 10F6.2)(/, 'Normalized N(z) curves (', I3, ' Percent Centric)', /, 80('='))('Candidate Space Groups in (', 3F5.2, '/', 3F5.2, '/', 3F5.2, ') Cell')(/, 'Tentative Space Group Assignment - ', '(Please Check Carefully)', /, 80('='), /)(':: NOTE: Space Group Determination Pitfalls:', /, 9X, 'Twinning, Pseudo-Symmetry, Mult.Refl.')(/, A, /, 80('='), /)('Name # AbsFreq', ' StandSet. R(av)Perc. N A/C-Prob')(A, /, 80('-'))('SGNR', 6I5)Bff?33?@A@@=?#tI?zD̽('Analysis of General Reflections for Bravais ', 'Centering')('Analysis of Systematic Absences')(/, A, /, 31('='))('Nr Ex. Condition Aver(I/sig(I)) ', 'Number of Refl', 2X, 'I/sigI', 12X, '.T/F.')(24X, '.True. .False. .True. .False. Max.F', ' H K L Ratio')(78('='))(I2, 1X, A, 1X, A, 1X, A, 2F8.2, 2I7, F9.2, 2X, 3I3, F6.1)('EXTI ', A, 1X, A, 1X, A, 2F7.2, 2I7, F9.2, 2X, 3I3, F8.2)(':: No Extinction Conditions Found')(/, 'NOTE: Reflections obscured by Beamstop Excluded', ' from Statistics', /, ' 5 0 0 etc. not included in Exception list (Fe?)', //, 'Extinction Conditions have been Marked with E when', /, ' (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /)?@?@@@333?33>ff>SPGR PcC-BAP2/cP21/cA-B-NPa-3BA-CABC C Chiral('SPGR ', 3I2, 1X, A, I4, I6, 2X, A, ' :', A, F8.2, I6, I4, A, 1X, A)?333?Y('REDUCED CELL:', 3F8.4, 3F8.3, F10.2, /)(I3, 3I5, F10.4)LePage)Aff&A('TRANS:', I2, ' (', 3F6.2, ' /', 3F6.2, ' /', 3F6.2, ') Det =', F5.2)@('TRMX ', 9F7.3, 1X, A, A, I3, ' =', /, 5X, 3F6.1, 3I8, ' = ', /, 5X, 3F10.4, 3F8.3, F10.2, 1X, A)('[NEXT]', A)('[END]', A)REST.trm?ff?33?Bo: #<zDAnorthicMonoclinicHexagonal OrthorhombicTetragonalHexagonalCubic(//, 'THERE IS SOMETHING WRONG IN LATT TYPE ANALYSIS')WRONG DETERMINANT!MetricallyPseudo('==== Transformation Matrix: Input (a,b,c) to ', 'Conventional Cell(a'', b'', c'') ==== ')('(a'') (', 3(F6.3), ') (a) (x'') (', 3(F6.3), ') (x) ', A)('(b'') = (', 3(F6.3), ') (b). (y'') = (', 3(F6.3), ') (y) ', A)('(c'') (', 3(F6.3), ') (c) (z'') (', 3(F6.3), ') (z) FOM:', F7.3)(16X, 'Latt', 5X, 'a', 7X, 'b', 7X, 'c', 5X, 'Alpha', 3X, 'Beta', 2X, 'Gamma', 6X, 'Volume')('Input Cell', 8X, A, 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Reduc Cell', 8X, 'P', 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Conv. Cell', 7X, 2A, 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Wrong ITEL =', I5) WRONG "ITEL" NUMBER 4C'7B?B@@?('Max. Dot Prod =', I3)('Possible 2-Fold Axes - 2-Axis Crit =', F5.2, ', Exp. Error =', F5.2, ' Deg., LATT = ', A)(17X, 'Rows', 6X, 'Products', 7X, 'Angle Between Two ', 'Direct Axes ')('Nr', 3X, 'D', 4X, 'N', 1X, 'Direct', 2X, 'Recip Dot Delta ', 9(I4, 1X))(I2, F7.3, I2, 2(1X, 3I2), I3, F6.3, 1X, 9(I5)) @`@@@?33@(':: Increase NVD: hm, km, lm =', 3I5, /, ':: NVD(needed/current)', 2I10)FORCED ... @@BP1 P-1 A1 A-1 B1 B-1 C1 C-1 I1 I-1 F1 F-1 R1 R-1 Ia I2 Im Aa A2/a A2 Am A2/m Cc C2 Cm P21 P21/c Pc P2/c P21/m P2 Pm P2/m Fddd Fdd2 Fd2d F2dd Fmm2 Fm2m F2mm F222 Fmmm Ibca Iba2 Ibam Ic2a Icma Ibm2 Ic2m Ibmm Icmm I2cb Imcb Ima2 I2cm Imam Imcm Im2a I2mb Imma Immb I222 Imm2 Im2m I2mm I212121Immm Abaa Acaa Aba2 Acam Ac2a Abma Abm2 Ac2m Abmm Acmm A2aa Amaa A21am Ama2 Amam A21ma Am2a Amma A2122 A222 Amm2 Am2m A2mm Ammm Bbab Bbcb Bba2 Bbcm Bb2b Bbmb Bb21m Bbm2 Bbmm B2cb Bmab Bma2 B2cm Bmam Bmcm Bm21b Bmmb B2mb B2212 B222 Bmm2 B2mm Bm2m Bmmm Ccca Cccb Ccc2 Cccm Cc2a Ccmb Ccm21 Cc2m Ccmm C2cb Cmca Cmc21 C2cm Cmcm Cm2a C2mb Cmma Cmmb C2221 C222 Cm2m C2mm Cmm2 Cmmm Pnnn Pnnb Pnna Pnn2 Pnnm Pncn Pncb Pnca Pnc2 Pncm Pnan Pnab Pnaa Pna21 Pnam Pn2n Pnmn Pn2b Pnmb Pn21a Pnma Pnm21 Pn21m Pnmm Pcnn Pcnb Pcna Pcn2 Pcnm Pccn Pc21n Pccb Pcca Pcc2 Pccm Pcan Pcab Pcaa Pca21 Pcam Pcmn Pc21b Pcmb Pc2a Pcma Pcm21 Pc2m Pcmm Pbnn Pbnb Pbna Pbn21 Pbnm Pbcn Pbcb Pbca Pbc21 Pbcm Pban Pbab Pbaa Pba2 Pbam Pb2n Pbmn Pb2b Pbmb Pb21a Pbma Pb21m Pbm2 Pbmm P2nn Pmnn P21nb Pmnb P2na Pmna Pmn21 P21nm Pmnm P21cn Pmcn P2cb Pmcb P21ca Pmca Pmc21 P2cm Pmcm P2an Pman P21ab Pmab P2aa Pmaa P21am Pma2 Pmam Pm21n P21mn Pmmn Pm21b P2mb Pmmb P21ma Pm2a Pmma P212121P22121 P21221 P21212 P2221 P2212 P2122 P222 Pmm2 Pm2m P2mm Pmmm 4/mI41/a I41 I-4 I4 I4/m 4/mmmI41/acdI41/amdI41cd I4cm I-4c2 I4/mcm I41md I-42d I4122 I-42m I-4m2 I4mm I422 I4/mmm P42/n P4/n P41 P43 P42 P42/m P-4 P4 P4/m P4/nnc P42/nnmP4/ncc P42/ncmP42/nbcP4/nbm P42/nmcP4/nmm P4nc P4/mnc P-4n2 P42nm P42/mnmP4cc P4/mcc P-4c2 P42cm P42/mcmP42bc P42/mbcP-4b2 P4bm P4/mbm P-421c P42mc P-42c P42/mmcP41212 P43212 P4122 P4322 P42212 P4222 P4212 P-421m P-42m P422 P-4m2 P4mm P4/mmm 6/mP61 P65 P62 P64 P63 P63/m P-6 P6 P6/m 6/mmmP6cc P6/mcc P63cm P-6c2 P63/mcmP63mc P-62c P63/mmcP6122 P6522 P6222 P6422 P6322 P-62m P6mm P622 P-6m2 P6/mmm -3R3 R-3 -3m1R3c R-3c R3m R32 R-3m P31 P32 P-3 P3 P3c1 P-3c1 P3121 P3221 P321 P3m1 P-3m1 -31mP31c P-31c P3112 P3212 P312 P31m P-31m Fd-3c m-3mFd-3m Fd-3 F-43c Fm-3c F4132 F-43m F432 Fm-3m F23 Fm-3 Ia-3d Ia-3 I-43d I4132 I-43m I432 Im-3m I23 I213 Im-3 Pn-3n Pn-3m Pn-3 Pa-3 P-43n Pm-3n m-3P213 P23 Pm-3 P4132 P4332 P4232 P432 P-43m Pm-3m (/, 'Section 7', /, 79('='), /, 'Analysis of Variance (F(obs) and F(calc) from FCF)', /, 79('='))('Intensity Distribution', ' [Decay of I/Sigma(I) versus sin(theta)/lambda]')p>(79('='))('sh st/l Ang # 0.25 1.0 2.0', 2X, 'Percent Distr. for I .gt. 2.0 * sig(I)')(I2, 2F6.3, I6, 3F6.1, 1X, A)(38X, 'I', 19X, 'I', 19X, 'I')(18X, 'Percent Observed: 0',18X, '50', 17X, '100')('Maximum Percentage of Reflections with I .gt. 2*s(I)', ' in any Resolution Shell', I3)?>@BL??333?>BA(Pseudo)Extinctions Found in Input Reflection file Ex. Condition av[I/sig(I)] Number of Refl I/sigI .T./.F. .True. .False. .True. .False. Max.F H K L RatioEXTICell Transformations to Optional Crystal System, Lattice Type and Laue Class(/, 'Note: %Ct = percentage of Completeness', /, ' %Nav = Percentage of Symmetry Averaged ', 'Reflections', /) # Latt Laue Rav %Ct %Nav Transformation Matrix / Cell + Volume(I2, A,'= ', A, A, 1X, A, 3I4, 1X, 9F6.3)(3F7.3, 3F7.2, F10.0)(25X, A).newsym.ntr('Enter TRMX Matrix or Click on / Select TRMX #[', I2, ']', A)('Enter Crystal System for TRMX #', I3, '[', A, ']', A)(':: Error - Determinant TRMX = 0.0', /)('a=Anorthic, m=Monoclinic, o=Orthorhombic, ', 't=Tetragonal, h=hexagonal, c=cubic', A)('Options: P, A, B, C, F, I, R :', A)('Enter Lattice Centering Type for TRMX #', I3, '[P]', A)P ('1=-1,2=2/m,3=mmm,4=4/m,5=4/mmm,6=-3,', '7=-3m1,8=-31m,9=6/m,10=6/mmm,11=m-3,12=m-3m',A)('Enter Laue Class for TRMX #', I3, '[', I2, ']', A)333?L>ff>?>8> #<BL=B.sup_acc.cif(':: Too Many Torsions -> Skipped')(':: Too Many Non-Bonding -> Skipped')(':: Too Many H-Bonds -> Skipped')RESNONHBO('Ignored Label Problem in PLA172 for :', A, I10, 1X, A)?Mo(8X,'a, b, c [Angstrom]', 9X, F9.4,'(',I2,')',A)(8X,'alpha, beta, gamma [deg]', 3X(8X,'V [Ang**3]',42X,F10.1,'(',I2,')',A)(1X,2A ,F9.0,'(',I2,')'(1X, A , A , A ,F8.4,'(',I2,')',5X, A , A, A , A , A ,F8.4,'(',I2,')',3X, A , A , A , A , A , A , A ,F8.4,'(',I2,')') (8X,'Table ',A,I1,' - Bond Distances ','(Angstrom) ',A,/,19X,'for: ',A,/) (4X,'Table ',A,I1,' - Bond Angles ','(Degrees) ',A,/,15X,'for: ',A,/) (9X,'Table ',A,I1,' - Torsion Angles ','(Degrees) ',A,/,20X,'for: ',A,/) (8X,'Table ',A,I1,' - Contact Distances', (8X,'Table ',A,I1,' - Hydrogen Bonds ','(Angstrom, Deg)',A,/,19X,'for: ',A,/) (4X,'Table ',A,I1,' - (An)isotropic ',' Displacement Parameters ',A,/,15X,'for: ',A,/) (8X,'Table ',A,I1,' - Hydrogen Atom ','Positions and Isotropic Displacement',/,19X,'Parameters ',A,/,19X,'for: ',A,/) (8X,'Table ',A,I1,' - Final Coordinates',' and Equivalent Isotropic Displacement',/,19X,'Parameters of the non-Hydrogen atoms ',A,/,19X,'for: ',A,/) (8X,'Table ',A,I1,' - Crystal Data and ','Details of the Structure Determination',A,/,(A,1X,A,1X,A,F7.4,'(',I2,')',F7.4,'(',I2,')',F7.4,'(',I2,')',F7.1,'(',I2,')',1X,A,' ')(F10.0,'(',I2,')') (A, 35X, '-', I3, ' -', /) ( 8X, A, ' : ', A, ////, 17X, 43('='), /, 17X, 'S U P P L E M E N T A R Y M A T E R I A L', /, 17X, 43('='), //, 17X, 'B E L O N G I N G TO T H E P A P E R', /////////, 35X, 'b y', //////////, 29X, 'C o n t e n t s', /, 29X, 15('='), /)191520('# CIF-file generated for ', A, /)('#', 78('='))(/, '# 0. AUDIT DETAILS', /)(A, 1X, '''',A, '''', /, A, ' ''PLATON option'' ', /, A, /, ';', /, ';')(/, '#', 79('='), /)('# 1. SUBMISSION DETAILS', /)('# Name of author for correspondence', /, A, /, ';', / ';', /, '# address of author for correspondence', /, A, /, ';', /, ';', /)(A, 1X, A)(A, '# Name of author for correspondence', /, '; Prof. Dr. A.L. Spek', /, ';', /, A, '# Address of author for correspondence')('; Bijvoet Center for Biomolecular Research', /, ' Crystal and Structural Chemistry', /, ' Utrecht University', /, ' Padualaan 8', /, ' 3584 CH Utrecht', /, ' The Netherlands', /, ';')'a.l.spek@uu.nl''+31 30 2533940''+31 30 2532538'(A, ' ''Acta Crystallographica C'' ', /, '# Publication choise FI, CI or EI for Inorganic', /, '# FM, CM or EM for Metal-organic', /, '# FO, CO or EO for Organic', /, A, ' ?')(A, '# Include date of submission', /, ';', /, 'Date of submission ?', //, 'Please consider this CIF submission for publication as a', /, 'Regular Structural Paper in Acta Crystallographica C. ', /, ';')('# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)', /)(A, ' ?', //, 3(A, ' ?', /), /, 4(A, ' ?', /), /, 2(A, ' ?', /), A, /, ';', /, ';', //, A, ' ?', /, A, /, ';', /, ';', //, 7(A, ' ?', /), //, 2(A, ' ?', /))('# 3. TITLE AND AUTHOR LIST', /)(A, /, ';', /, ';', /, A, /, ';', /, ';')(/, '# The loop structure below should contain the ', 'names and adresses of all', /, '# authors, in the ', 'required order of publication. Repeat as necessary.', /)(/, 'loop_', 3(/, A), /, '''?'' # author name', /, '; # author related footnote', /, ';', /, '; # Address of this author', /, ';')(' ''Spek, Anthony L.''', /, '; # author related footnote', /, ';')('# 4. TEXT', /)(A, /, ';', /, ' ?', /, ';', /, A, /, ';', /, ' ?', /, ';')(/, '# Insert blank lines between paragraphs', /)(A, /, ';', /, ';')(/, '# Insert blank lines between references', /)(A, /, ';', /, ' Allen, F.H. (2002).', /, ' Acta Cryst. B58, 380-388.', //, ' Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,', ' Giacovazzo, C.', /, ' Guagliardi, A., Moliterni, A.G.G.,', ' Polidori, G. & Spagna, R.', /, ' (1999) J. Appl. Cryst. 32, 115-119.', //, ' Beurskens, P.T., Beurskens, G., de Gelder, R.,', ' Garc', A, A, 'ia-Granda, S.,', /, ' Gould, R.O., Israel, R.', ' & Smits, J.M.M. (1999) The DIRDIF99 Program System,', /, ' Technical Report of the Crystallography Laboratory,', /, ' University of Nijmegen, The Netherlands.', //, ' Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst.', ' A40, C-410.', //, ' Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320.', //, ' Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97,', ' 1354-1358.', //, ' Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96.', /)\(' Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. &', ' Schreurs, A.M.M. (2003).', /, ' J. Appl. Cryst. 36, 220-229.', //, ' Enraf-Nonius (1989). CAD-4 Software. Version 5.', ' Enraf-Nonius, Delft,', /, ' The Netherlands.', //, ' Flack, H.D. (1983). Acta Cryst. A39, 876-881.', //, ' Hooft, R.W.W. (1998). Collect Software, Nonius', ' B.V., Delft, The Netherlands.', //, ' LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.', //, ' Mackay, A.L. (1984). Acta Cryst. A40, 165-166.', //, ' Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19,', ' 1014-1018.', //, ' North, A.C.T.,', ' Phillips, D.C. & Mathews, F.S. (1968).', /, ' Acta Cryst.', ' A24, 351-359.', //, ' Otwinowski, Z. & Minor, W. (1997).', ' Methods in Enzymology, Vol. 276,', /, 3X, 'Macromolecular', ' Crystallography, Part A, edited by C.W. Carter &', /, 3X, ' R.M. Sweet, pp. 307-326. London: Academic Press.', //, ' Sheldrick, G.M. (1986). SHELXS86.', ' University of G\"ottingen, Germany.', /)(' Sheldrick, G.M. (1993). SHELXL93.', ' University of G\"ottingen, Germany.', //, ' Sheldrick, G.M. (1997). SHELXS97.', ' University of G\"ottingen, Germany.', //, ' Sheldrick, G.M. (1997). SHELXL97.', ' University of G\"ottingen, Germany.', //, ' Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46,', ' 194-201.', //, ' Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.', //, ' Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.', //, ' Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts,', ' 22, 66.', //, ' Spek, A.L. (1997). HELENA, Program for Datareduction,', ' Utrecht', /, ' University, The Netherlands.', //, ' Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.', //, ' Wilson, A.J.C. (1992). Ed. International Tables for', ' Crystallography,', /, ' Volume C, Kluwer Academic', ' Publishers, Dordrecht, The Netherlands.', /, ';')(A, /, ';', /, 'This work wassupported in part (ALS) ', 'by the Council for the Chemical', /, 'Sciences of the ', 'Netherlands Organization for Scientific Research ', '(CW-NWO).', /, ';')(A, /, '; View of the title compound with the atom numbering scheme.', /, 'Displacement ellipsoids for non-H atoms are drawn at the', ' 50% probability level.', /, ';')('# 5. CHEMICAL DATA', /)(A, /, '''', A)(A, /, '''', A, '''')('# Ex: ''C12 H16 N2 O6, H2 O'' and', ' ''(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'' ')(A, F10.2)(A, '''see text''')(/, 'loop_', 5(/, A))(A, 2X, A, 2F10.4)( ''' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''')( ' ''S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650''')('# 6. CRYSTAL DATA', /)(A, 1X, '''', A, '''', /, A, 1X, '''', A, '''', /, A, I10)(/, 'loop_', 2(/, A))(I4, 1X, A)(A, 1X, A, /, A, 1X, A, /, A, 1X, A)MXZY(A, /, ';', /, ' ', /, ';')(2(A, '''', A, '''', /))(A, F10.3)'Not Measured'(A, I10)(A, ' '' psi-scan'' ', /, A, /, ' ''(North et al., 1968)'' ')(/, '# Permitted for _exptl_absorpt_correction_type :', /, '# analytical ''analytical from crystal shape''', /, '# Example: de Meulenaer&Tompa: ABST', /, '# cylinder ''cylindrical''', /, '# gaussian ''Gaussian from crystal shape''', /, '# Example: PLATON/ABSG', /, '# integration ''integration from crystal shape''', /, '# multi-scan ''symmetry-related measurements''', /, '# Example: SADABS, MULABS', /, '# none ''no absorption corr. applied''', /, '# numerical ''numerical from crystal shape''', /, '# psi-scan ''psi-scan corrections''', /, '# Example: PLATON/ABSP', /, '# refdelf ''refined from delta-F''', /, '# Example: SHELXA, ', /, '# sphere ''spherical''', /, '# Example: PLATON/ABSS')(A, '''', A, '''', /, '# Example: ''(North et al., 1968)''', /, A, ' ?')('# 7. EXPERIMENTAL DATA', /)(A, F10.5)(A, 1X, '''', A, '''')x-rayneutron(A, ' ?', /, A, ' ?')33A(A, F10.1)('# number of measured reflections (redundant set)')(A, F8.4)(A, F6.3)(/, '# number of unique reflections')(A, I8)('# number of observed reflections (> n sig(I))')i > 22sI>2\s(I)(A, ' ?', /, A, ' ?', /, A, ' ?')(A, A) 'SHELXL-97 (Sheldrick, 1997)' 'SHELXL-2014 (Sheldrick, 2014)'(A, ' ''PLATON (Spek, 2003)'' ')('# 8. REFINEMENT DATA', /)(A, /, ';', /, ' Refinement on F^2^ for ALL reflections except those', / , ' flagged by the user for potential systematic errors.', /, ' Weighted R-factors wR and all goodnesses 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', /, ' observed criterion of F^2^ > 2sigma(F^2^) is used only', /, ' for calculating -R-factor-obs 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.', /, ';')(A, /, A) .(3(A, '''', A, '''', /))(/, '# Permitted for _refine_ls_hydrogen_treatment :', /, '# refall - refined all H-atom parameters', /, '# refxyz - refined H-atom coordinates only', /, '# refU - refined H-atom U only', /, '# noref - no refinement of H-atom parameters', /, '# constr - H-atom parameters constrained', /, '# hetero - H-atom parameters constrained for H on C,' , /, '# all H-atom parameters refined for H on', / '# heteroatoms', /, '# heteroxyz - H-atom parameters constrained for H on C,' , /, '# refined H-atom coordinates only for H', /, '# on heteroatoms', /, '# heteroU - H-atom parameters constrained for H on C,' , /, '# refined H-atom U''s only for H on', /, '# heteroatoms', /, '# heteronoref - H-atom parameters constrained for H on C,' , /, '# no refinement of H-atom parameters for', / '# H on heteroatoms', /, '# hetero-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, all H-atom', /, '# parameters refined for H on remaining', /, '# heteroatoms.', /, '# heteroxyz-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, refined H-atom', /, '# coordinates only for H on remaining', /, '# heteroatoms.', /, '# heteroU-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, refined H-atom', /, '# U''s only for H on remaining heteroatoms' , /, '# heteronoref-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, no refinement of',/ '# H-atom parameters for H on remaining', /, '# heteroatoms', /, '# mixed - some constrained, some independent', /, '# undef - H-atom parameters not defined', /, A, '''', A, '''', /)none(A, 2X, A)(A, ' ?', /, A, '.')(A, /, ' ''Flack (1983)'' ')^(/, '# Permitted for _chemical_absolute_configuration:', /, '# Absolute configuration details', /, '# rm = Det. by chiral ref. mol. with known abs.conf', /, '# ad = Det. by anomalous dispersion', /, '# rmad = Det. by ''rm'' and ''ad'' ', /, '# syn = Det. with reference to synthesis', /, '# unk = Unknown/Arbitrary', /, A, A, /)ihjg(A, F10.4)km[('# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS')(8X, 'Table ', A, I2, ' - Crystallographic Data', /, A, 19X, 'for: ', A, /, A)(35X, 'Crystal Data', /)(8X, 'Formula', 1X, A, A)(8X, 'Formula Weight', 43X, F9.2, A)(8X, 'Crystal System', 40X, A, A)(8X, 'Space group', 34X, A, 1X, A, ' (No.', I3, ')', A)trimon(8X, 'Z', 60X, I5, A)(8X, 'D(obs), D(calc) [g/cm**3]', 29X, F5.3, ', ', F5.3, A)(8X, 'D(calc) [g/cm**3]', 44X, F5.3, A)(8X, 'Mu(', A, ') [ /mm ]', 43X, F7.3, A)(8X, 'F(000)', 52X, I8, A)(8X, 'Crystal Size [mm]', 27X, 2(F6.2, ' x'), F6.2, A)(31X, 'Data Collection', /)(8X, 'Temperature (K)',46X, I5, A)(8X, 'Radiation [Angstrom]', 29X, A, 5X, F8.5, A)(8X, 'Theta Min-Max [Deg]', 35X, F5.1, ',', 1X, F5.1, A)(8X, 'Dataset', 32X, I3, ':', I3, ' ;', I4, ':', I3, ' ;', I4, ':', I3, A)(8X, 'Tot., Uniq. Data, R(int)', 20X, I6, ', ', I6, ', ', F6.3, A)(8X, 'Observed Data [I > ', F3.1, ' sigma(I)]', 26X, I8, A)(34X, 'Refinement', /)(8X, 'Nref, Npar', 45X, I5, ',', I5, A)(8X, 'R, wR2, S', 36X, F7.4, ',', F7.4, ',', F5.2, A)(8X, 'w = ', A, A)(8X, 'Max. and Av. Shift/Error', 31X, F5.2, ',', F5.2, A)(8X, 'Flack x', 45X, A, A)(8X, 'Min. and Max. Resd. Dens. [e/Ang^3]', 20X, F5.2, ',', F5.2)(/, 'loop_', 12(/, A))(8X, 'Atom', 10X, 'x', 12X, 'y', 12X, 'z', 6X, 'U(eq) [Ang^2]', /, 8X, '----', 4X, 3(5X, '---', 5X), 11('-'), /)(8X, 'Atom', 10X, 'x', 12X, 'y', 12X, 'z', 5X, 'U(iso) [Ang^2]', /, 8X, '----', 4X, 3(5X, '---', 5X), 11('-'))(/, 'loop_', 7(/, A))(4X, 'Atom', 4X, 'U(1,1) or U', 2X, 'U(2,2)', 5X, 'U(3,3)', 5X, 'U(2,3)', 5X, 'U(1,3)', 5X, 'U(1,2)', /, 4X, '----', 6X, 6('------',5X))Uani Uiso . . . . (/, 10X, 'U(eq) = 1/3 of the trace of the orthogonalized U Tensor')(/, 11X, 'Starred Atom sites have a S.O.F less ', 'than 1.0')(/, 11X, 55('='), /)(9X,'The Temperature Factor has the Form of Exp(-T) Where')(8X,'T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotr', 'opic Atoms')(8X, 'T = 2*(Pi**2)*Sumij(h(i)*h(j)*U(i,j)*Astar(i)*Astar', '(j)), for', /, 6X, 'Anisotropic Atoms. Astar(i) are Reciprocal', ' Axial Lengths and', /, 10X, 'h(i) are the Reflection Indices.')(/, ' Translation of Symmetry Code to Equiv.Pos', //)(/, '# Loop Mechanism for Extra Tables(s)', /, /, '#loop_', /, '#_publ_manuscript_incl_extra_item', /, '#''_geom_extra_tableA_col_1''', /, '#''_geom_extra_tableA_col_2''', /, '#''_geom_extra_tableA_col_3''', /, '#''_geom_extra_table_head_A''', /, '#''_geom_table_footnote_A''', /, '#''_geom_extra_tableB_col_1''', /, '#''_geom_extra_tableB_col_2''', /, '#''_geom_extra_tableB_col_3''', /, '#''_geom_extra_table_head_B''', /, '#''_geom_table_footnote_B''', /)(/, '#', /, '#loop_', /, '#_geom_extra_tableA_col_1', /, '#_geom_extra_tableA_col_2', /, '#_geom_extra_tableA_col_3', /, '# ? ? ?', /)(/, '#', /, '#loop_', /, '#_geom_extra_tableB_col_1', /, '#_geom_extra_tableB_col_2', /, '#_geom_extra_tableB_col_3', /, '# ? ? ?', /)(/, '#', /, '#_geom_table_footnote_A', /, '#;', /, '# ?', /, '#;', /)(/, '#', /, '#_geom_table_footnote_B', /, '#;', /, '# ?', /, '#;', /)(A, 2(/, ';'))(/, '#===END')?#tI`#t@F?('# 10. MOLECULAR GEOMETRY', /)(A, /, ';', /, ' Bond distances, angles etc. have been calculated using the', /, ' rounded fractional coordinates. All su''s are estimated', /, ' from the variances of the (full) variance-covariance matrix' , '.', /, ' The cell esds are taken into account in the', ' estimation of', /, ' distances, angles and torsion angles', /, ';')(/, 'loop_', 6(/, A))(/, 'loop_', 8(/, A))(/, 'loop_', 10(/, A))(/, 'loop_', 9(/, A), /, '#', /, '#D H A D - H H...A D...A D - H...A symm(A)', /, '#')yes--.. . (I3, '_', I3, 1X)no ?@F(continued)(/, ' SHXABS', 2F8.2, 2I5, /)(3I4, 2F8.2, I4, 6F8.5)(/, 'Mean and Maximum Errors in Direction Cosine Check ', 'Function =', 2F7.3, /, 'The mean error should not exceed,', ' 0.005. Maximum 2-theta =', F8.2, ' degrees', /)(/, I8, ' Reflections used to determine', I3,' Parameters' //' R1 =',F9.4,' Before Parameter Refinement')(' R1 =',F9.4,' After Parameter Refinement'/)(3I4, 2F8.2, I4)(3I4, 2F8.0, I4)(I8,' Corrected reflections written to file ', //, ' Minimum and Maximum Virtual Transmission =', 2F12.6, /)(' ** Too many .raw data - use higher I/sigma ', //, 'or larger version **')??.B?pACOG?K#t=L> H K L DIST(mm)(3I3, F8.3)PAToo Many Vertices ('Crystal not Finite')(3I2)@P=@@?`@L?> #:L>L0MAL1MAMU RADITMAXTMINDIRECTCANNOT FIGURE OUT DIRECT ACCESS RECORD LENGTH('MULABS - Empirical Correction for Absorption ', 'Anisotropy. [c.f. R.H. Blessing, Acta Cryst. (1995), A51,', ' 33-38]', /, 132('='), /)('WAVELENGTH NOT GIVEN')(3I4, 2F8.0, 4X, 6F8.5)('|SIN(THETA)| > 1.0 ?', 3I5, F10.5, /)('Read =', I7, ' Measurements')('Accept =', I7, ' Measurements')(/, 'Absorption Correction Variables:', /, 132('-'), /, 'L0max = ',I2, 23X, 'Even Order Limit of Spherical Harmonic Expansion', 5X, 'Y(l,m); l = 0, Lmax; m = -l, +l', /, 'L1max = ', I2, 23X, 'Odd Order Limit ', /, 'mu =', F11.3, ' mm**-1', 8X, 'Linear Absorption Coefficient', /, 'Radius = ', F10.3, ' mm', 12X, 'Estimated Radius of "Equivalent" Spherical Crystal', /, 'Tmin = ', F10.3,' mm', 12X, 'Estimated Minimum Crystal Thickness', /, 'Tmax = ', F10.3, ' mm', 12X, 'Estimated Maximum Crystal Thickness', /, 'Umin = ', E10.3, 15X, 'Eigenvalue Filtering Factor')('FSQMIN = ', F5.2, 20X, 'Minimum FSQ/Sigma(FSQ) ', 'for Measurements Used for YLM Fit', /, 'FSQMAX = ', E10.3, 15X, 'Maximum FSQ for Measurements Used for YLM Fit', /, 'STLMIN = ', F5.2, ' Ang**-1', 12X, 'Min Sin(Theta)/Lambda ', 'For Reflections Used for YLM Fit', /, 'STLMAX = ', F5.2, ' Ang**-1', 12X, 'Max Sin(Theta)/Lambda for Reflections Used', ' for YLM Fit', /, 'Amin = ', E10.3, 15X, 'Minimum Expected Relative Transmission Factor', /, 'Amax = ', E10.3, 15X, 'Maximum Expected Relative Transmission Factor')(/, 4X, 'Mu = 0.0 Only Transmission Anisotropy Factors,', ' 0 < A < Amax, Amean Approximately 1, will be Calculated.')(//,' Radius = 0 and TMIN = 0. only Transmission ', 'Anisotropy Factors, 1 - X < A < 1 + X, = 1, will be ', 'Calculated.')(4X, 'If Radius .EQ. 0, and Tmin .GT. 0, Radius will ', 'be Estimated From', /, 5X, 'A(Sphere) = A(LIMIT)/A(MAX),', /, 5X, 'Where A(Limit) = Exp(-Mu*Tmin),', /, 5X, 'and A(MAX) is the Maximum Transmission Anisotropy ', 'Factor From the YLM Fitting.')Click on NEXT-STEP to PROCEEDA(/, 'N3 = ', I5, 6X, '" " " " Sin(TH)/L', ' .LT. SMIN1 = ',F5.3,' OR .GT. SMAX1 = ', F5.3, /, 'N6 =', I6, 6X, '" " " " Sigma(Ymeas', ') .LE. 0', /, 'N7 =', I6, 6X, '" " " " Ymeas .LT.', ' -4*Sigma(Ymeas)')(/, 'Sin(Theta)/Lambda Limits of the Unique Data:', /, 'Smin = ', F7.3, ', Smax = ', F7.3, ' A(-1)', /)(//, 'Reflection Data Selected for Empirical Absorption', ' Fitting:', /, 59('-'), //, 'Minimum Permitted sin(Theta/Lambda', 10X, '=', F11.3, ' Ang**-1', /, 'Maximum Permitted sin(Theta)/Lambda)', 8X, '=', F11.3,' Ang**-1', //, 'Minimum Permitted FSQ/Sigma(FSQ)', 12X, '= ', E10.3, /, 'Maximum Permitted FSQ', 23X, '= ', E10.3, //, 'Minimum Permitted FSQ(I)/FSQ(Sample Median) = ', E10.3, /, 'Maximum Permitted FSQ(I)/FSQ(Ssmple Median) = ', E10.3, //, 'Nobs = ', I10, ' Reflection Measurements Selected', /, 'Nhkl = ', I10, ' Unique Reflections Represented')(':: Too Few Data to Fit Transmission Surface')('Fitted Absorption Anisotropy Expansion ', 'Coefficients A(l, m)', /, 59('-'), //, 'FSQ(Corr) = FSQ(Meas) / A', //, 'A = A(0)/(1 + SUM(L=1,Lmax)', ' Sum(M=-L,L) A(L, M)*[0.5*[Y(L, M)(-U0) + Y(L,M)(U1)]])', //, 'A(0) = A(Sphere)(mu*R, Theta)', //, 'Y(l,m)(U) = Y(l,m)(X, Y, Z)', //, 'Where X, Y, and Z are Components of Unit Vectors Along the', ' Reverse Incident Beam,', /, ' -U0, or the Diffracted Beam, U1, Referred to Crystal', ' Fixed Cartesian (i.e., Orthonormal) Axes.', /, ' In Other Words X, Y, and, Z are Direction Cosines of the ', 'Beam Direction Vectors.', //, ' I L M A(l,m) Abs(A)/Sigma(A)', /, ' - - - ------ ---------------', /, ' 0 0 0 1.0')(I2, 4X, A, 1X, A, 2X, E10.3, F10.3)(//, 'N1 = ', I3, ' A(l,m) with abs(A)/Sigma(A) .GE. 1', /, 'N2 = ', I3, ' " " " .GE. 2', /, 'N3 = ', I3, ' " " " .GE. 3', //, ' = ', E9.2, //, 'N0 = ', I3, 10X, 'Zeroed Pseudo-Parameters From EigenValue', ' Filtering', /, 'Umin = ', E11.3, 2X, 'Minimum Permitted EigenValue Magnitude', ' Expressed as Fraction of the Maximum EigenValue Magnitude')( 'Statistics-of-Fit for the A(l,m) Expansion Coefficients:', /, 56('-'), //, 'Total Residual', 8X, 'CHISQ = CHISQ(Y) + ', 'CHISQ(A)', //, 'Fit Residual', 10X, 'CHISQ(Y) = Sum(H) ', 'Sum(I=1,N) WHI*(YHI*AHI - )**2', /, 31X, '= Sum(H) Sum(I=1,N) ', 'WHI*(YHI*AHI - Sum(J=1,N) WHJ*YHJ*AHJ/Sum(J=1,N) WHJ)**2', //, 'Restraint Residual CHISQ(A) = Sum(H) Sum(I=1,N) W*(AHI - 1)' , '**2', //, 'Where here the AHI are Absorption Anisotropy ', 'Correction Factors, i.e., Reciprocal Transmission Factors,', /, ' FSQ(Corr) = FSQ(Meas)*A', /, ' A = 0.5*(A(-U0) + A(U1))' , /,' A(U) = 1 + Sum(L=1,Lmax) Sum(M=-L,L) A(L,M)*Y(L,M)(U)' , // , 'The Terms in THE Fit Residual are Weighted by', /, ' WHI = 1/Sigma(YHI)**2,', //, 'And the Restraint Residual has a Constant Weighting Factor', /, ' W = 1.0/()**2>/),', //, 'Which Serves to Adjust the Restraint Residual to a Scale', ' Comparable to the Fit Residual.', /)('Standardized Root-MeanSquare Error-of-Fit', 9X, 'Z = Sqrt(CHISQ(Y)/(NOBS - NHKL - NPAR))', //, 'Normalized Root-Mean-Square Error-of-Fit', 10X, 'RW =', ' Sqrt(CHISQ(Y)/Sum(WHI*(YHI*AHI)**2))', //, 'Standardized Root-Mean-Square Restraint Residual ZA = ', 'Sqrt(CHISQ(A)/(NOBS - NHKL))', //, 'Normalized Root-Mean-Square Restraint Residual', ' RA = Sqrt(Sum((AHI - 1)**2)/Sum(AHI**2))')(/, 'Numerical Statistics-of-Fit:', //, 'N(obs) = ', I6, ' Measurements', /, 'N(hkl) = ', I6, ' Unique Reflections', /, 'N(par) = ', I6, ' Coefficients A(l,m)', //, 'Z = ',F6.3, ' RW = ', F7.4, ' For All AHI = 1 (N(par) = 0)', //, 'Z = ', F6.3, ' RW = ', F7.4, ' For the AHI From the Fitted A(L,M)', /, 'ZA = ', F6.3, ' RA = ',F7.4)(//, 'Statistics of Fitted Anisotropy Correction Factors, AHI:', /, 'Amin = ', F10.4, /, 'Amax = ', F10.4, /, 'Amean = ', F10.3, /, 'Rmsda = <(A - Amean)**2>**1/2 = ', F10.4)(' H K L I(Obs) I(obs)/A Sig[I(obs)/A]', ' A Sig(A) K0 and K1 Direction Cosines (Cartesian)', /, 132('-'))(4I5, F10.3)ASIN() PROBLEM IN MULABS(3I3, 3F12.2, 2F8.4, 2(1X, 3F8.4))(/, ':: MIN Transmission =', F9.5, /, ':: MAX Transmission =', F9.5, //, '::', I8, ' Reflections on Input', /, '::', I8, ' Reflections on Output', /)? #<??B@?@@@OGObsCalCorPsi-Scan8tA0̽2704L180A90ff6AffA #<B?@@A=@ӛ>('E: PSI-SCAN FOR', 3I4, ' SKIPPED (CONTAINS NOT EXACTLY 36*10 DEG. STEPS)')('E: TOO MANY PSI-SCANS - (ADDITIONAL ONES IGNORED)')?yX?CL= A CALC CROTXCROTYCROTZEND EXIT FACE GRID MU MUR NEXT PLOT XROT YROT ZROT DIRC('Crystal Face Defining Data', /, 26('='), //, ' Nr h k l', 10X, 'Distance(mm)', /, 80('-'))(I5, 1X, 3F8.2, F15.3)(/, 'Points of Intersection of Planes', /, 32('='), //, 19X, 'Crystal System', 9X, 'Inters. of Planes', /, 80('-'), /, 4X, 'Vertex', 6X, 'x y z', 8X, 'Face No.', /, 80('-'))(I4, ' =', I4, 3F10.5, 2X, 3I4)(//, ':: Note >> FACE', I3, ' has NO Intersection', /)(/, ' NR EDGE LENGTH (mm)', /, 30('='), /)PLA190(/, ':: Reflection Data are Expected/READ on/from File: ', A).hkl('N: H K L I SIG(I) Direction Cosine Data Assumed', /)('N: H K L I SIG(I) Psi-Data Assumed', /)(3F4.0, 2F8.0, F4.0, 6F8.0)(3F4.0, 2F8.0, F9.0)('Absorption correction based on', I3, ' Psi-Scan(s)', ' following:', /, ' North, A.C.T, Phillips, D.C. & Scott Mathews, F., (1968)', ' Acta Cryst. A24, 351-359', //, ' H K L INT SIG T INT(COR) T(s)', /, 80('='))(3I4, 2F10.0, F6.3, F10.0, 10F6.3)(/, ':: Multiplicative Output Scaling Factor:', F10.4, /)(3I4,2F8.2,I4,6F8.5)(3I4,2F8.1,I4,6F8.5)(3I4,2F8.0,I4,6F8.5)(/, ':: Correction Based on', I3, ' Psi-scans', /)(/, '::', I8, ' Reflections on Input', /, '::', I8, ' Reflections Processed', //, ':: MIN Transmission =', F9.5, ' for the ', 2(I3, ','), I3, /, ':: MAX Transmission =', F9.5, ' for the ', 2(I3, ','), I3, /, ':: MEAN Transmission =', F9.5, //, ':: Average Time per', ' Reflection =', F8.5, ' Seconds', /)'7?o:?=?BzX?C A@OGOG#tIpA(//, 'Mu = ', F10.2, ' mm-1', /, 'A Grid of ', 2(I2, ' X '), I2, ' =', I6, ' Sampling Points.', //, 'Crystal Volume =', 8X, F13.8, ' MM**3.')(' H K L Transm Mu*T Intensity Sigma I(cor) ', ' Sig(cor) Tbar', /, 80('='), /)(3I3, F8.5, F9.4, I10, I7, I10, I7, F12.6)@?3y?('Analytical Absorption Correction Program', /, 80('-'), /, '(see. N.W. Alcock (1970). Cryst. Computing, p271)', /)(/, ':: Mu = ', F8.3, ' mm(-1)', /)(':: Crystal not Finite - Additional Bounding Planes ', 'Needed')(/, 'Crystal Volume =', 2X, F14.11, ' mm3', //)(3X, 'H K L', 7X, 'F**2', 5X, 'Sig(F**2)', 5X, 'Transmission', 6X, 'Volume (mm3)', /, ' - - -', 7X, '----', 5X, 9('-'), 5X, 12('-'), 6X, 12('-'))VOLUME TRANS.(3I4, ' Transm ', E12.5, ' Volume ', F12.6, 1X, A, ' in Error')(3I4, 2F12.2, 4X, F12.5, 7X, F14.11)(/, ':: Array Size Needed = ', I5)?ư>Hz>Hz@MbP??Cl?+?{Gz?INCREASE NTMP('Available Array Size Exceeded. NTMP =', I7)& .>h㈵rZ| ?iUMu>h㈵>MbP?Q?@.@~jth?tE)!XU?sVU?@@G ?1ZGU??sVUtE)!XUſ?Spherical Absorption Correction Xtal Habit Display+Manipulation Analytical Correction of PsiScanGaussian Integration Correction de Meulenaer- Tompa Correction Psi-Scan Absorption Correction MULtiscan ABSorption Correction ('MuR ', F6.2)Enter MuR Datum <<Optionally Enter MuR for Additional Theta Correction(A, I3)Nr. Psi Scans =('Mu ', F6.2, ' mm-1')Enter Mu (mm) Datum <<('Grid ', 3I4)('Radius ', F6.3, ' mm')Enter Radius (mm) Datum('Tmin ', F7.3, ' mm')('Tmax ', F7.3, ' mm')('Lomax ', I7)('L1max ', I7)('MuR ', F7.3)Click on END to Terminate pA('a = ', F8.4)('b = ', F8.4)('c = ', F8.4)('alpha = ', F8.3)('beta = ', F8.3)('gamma = ', F8.3)('Faces ', I4)('Vertices ', I4)('Edges ', I4)('SPGR = ', A)('N(obs) =', I7,' Measurements (Used)')('N(hkl) =', I7, ' Unique Reflections')('N(par) =', I7, ' Coefficients A(l,m)')('Rw = ', F10.3, ' For All AHI = 1 (N(par) = 0)')('Rw = ', F10.3, ' For the AHI From the Fitted A(l,m)')('A(min) =', F8.4)('A(max) =', F8.4)('Refl. Processed', I7)ff?('T(min) =', F8.4)('T(max) =', F8.4)?=@@@@@@@ff&@L@33s@̌@@AA A0A@A`ApAAAAA_trans.hkl(/, 'Direct Cell axes and HKL Transformation Matrix', ' (Determinant = ', F5.2, /)(3F10.4)(/, 'Coordinate Transformation Matrix', /)(/, 'Transformation Matrix for SHELX Direction Cosines', /)(/, ':: No Direction Cosines on INPUT/OUTPUT', /)(3I4, A, 6F8.5)(/, ':: Number of Reflections processed = ', I7, /)_trans.ins('HKLF', I2, ' 1')HKLT #<????(> _sx_a.res -a (1('::',4(A, 'IPR[', I3, ']', I8, ', ')))(1('::',3(A, 'PAR[', I3, '] =', F10.4, ', ')))(1('::',3(A, 'IGBL[', I3, '] =', I10, ', ')))(1('::',3(A, 'RGBL[', I3, '] =', F10.4, ', ')))('IPR(', I3, ') old value =', I10, ' new =', I10, A)@B('PAR(', I3, ') old value =', F10.4, ' new =', F10.4, A)('IGBL(', I3, ') old value =', I10, ' new =', I10, A)('RGBL(', I3, ') old value =', F10.4, ' new =', F10.4, A)('E: Out of Range Error, Try again', A)('Output on ASCII window', A)?@_cavity.spf('TITL ', A, /, 'CELL', 6F12.4)('SPGR ', A)(/, 'van der Waals (or ion) Radii used in the Analysis', /, 80('='), //, 16(3X, A))(//, 10X, 'Map Intervals and Limits Along X,Y,Z', //, 7X, 3(3X, 3F7.4))(/, 10X, 'Number of Map Points Along X, Y, Z = ', 3I5, /)('ATOM ', A, 3F10.4)(//, 1X, 'The Limit of', I5, ' Generated ATOMS has been Reached.')(/, 10X, 'Minimum CAVITY Radius to be Considered (Ang) =', F6.2, /)(//, 10X, 'Centers of CAVITIES with Their Radius', /)(29X, 'X', 7X, 'Y', 7X, 'Z', 7X, 'Radius (Ang)', /)(10X, 'Cavity No.', I3, 3F8.3, 7X, F7.2)('X', I3)('X', I2)('X', I1)('RADII ATOMS ', A, F10.3)('STRAW COLOR', /, 'UNITCELL', /, 'PACK', /, 'PLOT')(/, ':: No CAVITY''S Found in this Structure', /)? AL=??@('TITL ', A, /, 'CELL ', F9.5, 3F10.4, 3F10.3, /, 'ZERR 1', 3F10.4, 3F10.3, /, 'LATT -1')(7X, 'new: ', A, ' = old: ', A, '[', A, ']')(A, I3, 4F10.4, ' =')(5X, 6F10.6)?? A -i < tiffpng.r3d('PLATON-TO-RASTER3D', /, '80 64 TILES IN X,Y', /, '12 12 PIXELS (X,Y) PER TILE', /, '4 3X3 VIRTUAL PIXELS -> 2X2 PIXELS', /, '0.3 0.6 1.0 BACKGROUND', /, 'F NO, SHADOWS ARE DORKY', /, '25 PHONG POWER', /, '0.15 SECONDARY LIGHT CONTRIBUTION', /, '0.05 AMBIENT LIGHT CONTRIBUTION', /, '0.25 SPECULAR REFLECTION COMPONENT', /, '0.0 NO PERSPECTIVE', /, '1 1 1 MAIN LIGHT SOURCE POSITION', /, '1 0 0 0 INPUT CO-ORDINATE + RADIUS TRANSFORMATION', /, '0 1 0 0', /, '0 0 1 0', /, 4F10.3, /, '3 MIXED OBJECT TYPES', /, '*', /, '*', /, '*')(3F8.3)('#', 2(1X, A))('3', /, 11F8.3)PLA209('# ', A, /, '14', /, 7F8.3)(10F12.4)('9 BEGIN TRANSPARENT ELLIPSOIDS', /, '8 ', /, ' 15. 0.6 1.0 1.0 1.0 0.6 0 0 0 0')('9 END TRANSPARENT ELLIPSOIDS')renderR3DEXE.r3d -displayXVWEXE('program display not found, try xv')xv('program xv not found, try gimp')gimp &@@?fff??@FMOLSYMATOMIC(15X, 'PLATON/MOLSYM for ', A)(24X, 'Weighting Mode: ', A)('MOLSYM: Search for (additional) Molecular ', '(Point Group) Symmetry - Hydrogen Atoms Excluded !', ' - Ordered Residues Only !', /, 132('='), //, 'For Details on the Molecular Symmetry ', 'Determination see: T. Pilati & A. Forni, J.Appl.Cryst. ', '(1998), 31, 503-504 & (2000), 33, 417.', //, 'For CSM (i.e. Continuous Symmetry Measure),', ' see: H. Zabrodsky et al. (1993) JACS, 115, 8278-8289', //, ' ***** Weighting Mode = ', A, ' *****')(/, ' ***** Weighting Mode = ', A, ' *****')8(/, ':: Too Many Atoms in RESD #', I5, /)(/, ':: Weights are Changed')(':: Degeneration Degree=3 but no CUBIC ', 'or ICOSAHEDRAL Group Found. (Tol =', F5.2, 'A)')(':: Resd #', I3, ', No Molecular Symmetry Within Tolerance =', F6.2, ' Ang.')(14X, 'Inertial Moments: ', 3I8, ', Degree =', I3)o:C(inf)vD(inf)hC1 i 2 Oh I Ih T23Th Td O C3i('Resd #', 9X, 'Inertial Moments', 4X, 'Degree Symbol', 6X, 'CSM', 9X, 'RMS Tol')(/, 80('-'), /, A, /, 80('-'))(':: Resd #', I5, 3X, A, ' CSM = ', F8.4, 1X, 'RMS = ', F8.4, 1X, 'Tol =', F5.2)(I5, 3X, '(', I6, ',', I9, ',', I9, ')', I4, 3X, A, F8.4, 4X, F8.4, F5.2, ' Ang.')(/, 2A) Symmetry element CSM and Max.Diff. (I3,' [',A3,']', A30)(2F7.4)L?=??'7fff??o: ?? #<?L>BffBc}BA?('IM = ', I10)('NG = ', I10)'78?B(/, 'Conformational Analysis (G.G. Evans & ', 'J.A. Boeyens, Acta Cryst. (1989), B45, 581-590)', /)(10X, I2, 21X, F5.3, 8X, F4.1)(/, ':: Note: This is Very Similar to a ', A,'-Form')(/, ':: Note: This is a ', A, '-Form', /)?L>=C@ A(/, ':: Note: This is Very Similar to a ', A,'-Form', /)BSTS=L>C@ ApA('Special Case: No CosForm/SinForm Reported')(11X, 'Coefficients of Primitive and Normalised Forms', /, 11X, 'M Primitive Coefficient ', 'Angular Value ', /, 11X, 43('-'))('CosForm', 3X, I2, 8X, F5.3, 8X, F5.3, 8X, F4.1)('SinForm', 13X, F5.3, 8X, F5.3, 8X, F4.1)4Co:?C4DDDD4C(':: NEW Xrot, Yrot, Zrot =', 3I5, ', Idet =', I2)?(I1, 1X)(I2, 1X)(I3, 1X)(I4, 1X)_029_050_091_195_196_910_911_920_921_940_950_951_952_971_972_975_976('# Cell',F8.4,'(',I2,')',F8.4,'(',I2,')',F8.4,'(',I2,')',F9.3,'(',I2,')',F9.3,'(',I2,')',F8.3,'(',I2,')')('# Wavelength',F8.5,4X,'Volume',1X,'Reported',F10.3,'(',I2,')',3X,'Calculated',F10.3,'(',I2,')')(F8.5,'(',I2,') ')(F6.2,'(',I2,')')(F10.0)# w=1/[sigma**2(Fo**2), P=(Fo**2+2*Fc**2)/3, P=Fo**2# w=exp[*(sin(theta)/lambda)**2]CHECKCIFChemActa>>>(A, 3F5.0, 3(1X, A), 4I2)_820(1X, I3)_000(4A)_001(I6)('#', 79('='))(A, 'for Entry: ', A)('# Data: ', A, ' - Type: ', A)('Bond Precision ', A, ' =', F7.4, ' A')('#', 67X, 'Temp =', I4, ' K')('# Refl: ', A, ' - Type: ', A)X-RaySynchrotronNeutron('# ', A, 13X, 'R(int) =', F6.3 , ',', 2X, 'wR2/R(int) =', F5.1, ',', 2X, 'Nref/Npar =', F6.1)R 3 c rR 3 c R('# SpaceGroup from Symmetry ', A, 'Hall: ', A, 3X, A, /, '# Reported ', A, 6X, A, 3X, A)('# MoietyFormula ', A, /, '# Reported ', A)('# SumFormula ', A, /, '# Reported ', A)('# Mr =', F10.2, '[Calc],', F10.2, '[Rep]')('# Dx,gcm-3 =', F10.3, '[Calc],', F10.3, '[Rep]')('# Z =', I10 , '[Calc],', I10, '[Rep]')('# Mu (mm-1) =', F10.3, '[Calc],', F10.3, '[Rep]')('# F000 =', F10.1, '[Calc],', F10.1, '[Rep]', ' or F000'' =', F10.2, '[Calc]')('# Reported T Limits: Tmin=', F5.3, 14X, 'Tmax=', F5.3, 2X, 'AbsCorr=', A)('# Calculated T Limits: Tmin=', F5.3, ' Tmin''=', F5.3, ' Tmax=', F5.3)('# Reported Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, 8X, ', Th(max)=', F7.3)('# Obs in FCF Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, '[', I6, '], Th(max)=', F7.3)('# Calculated Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, '[', I6, '], Ratio=', F4.2, '/', F4.2)('# Calculated Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, 8X, ', Ratio =', F7.3)# PLATON/Squeeze: # OLEX2/_smtbx_masks:(A, F8.1, ' Ang**3, Total El.Count =', F8.1, ' e-') wR2= wR=('# R=', F7.4, '(', I6, '),', A, F7.4, '(', I6, '), S =', F6.3, ', Npar=', I5, ', Flack', A)('# Reported Rho(min) =', F6.2, ', Rho(max) =', F6.2, ' e/Ang**3 (From CIF)')('# Calculated Rho(min) =', F6.2, ', Rho(max) =', F6.2, ' e/Ang**3 (From CIF+FCF data)')(A, F6.4, 2A, '+(', F6.4, 'P)**2+', F8.4,'P]')(2A, '+(', F6.4, 'P)**2+', F8.4,'P]', A)(A, F6.4, 2A, '+(', F6.4, 'P)**2]', A)(2A, '+(', F6.4, 'P)**2]', A)(2A, '+', F9.4,'P]', A)(3A)('# w=1/(sigma**2(I)+', F7.4, 'I**2) - (JANA)')('# R=', F7.4, '(', I6, '), wR2=', F7.4, '(', I6, '), S =', F6.3, 6X, A)(From CIF+FCF data)(From FCF data only)('# Number Bijvoet Pairs =', I5, ' (', I3, '%),', 5X, I5, ' Selected for: Parsons', A)('# P2(tr)', F6.3, ', P3(tr)', F6.3, ', P3(tw)', F6.3, ', Student-T Nu = ', I3, ', Hooft', A)('#', 79('='), /, 'For Documentation:', ' http://', A, 'CIF-VALIDATION.pdf')_814(':: Read Problem in PLA230', /, ':: ' ,A, /)('_820 2 -999.0 1.0', A)_790i>-_795_796_797(I2, 2F10.0, 3A)_794_126_127_ALERT__701_704_705_706_707_721_724_725_726_727_731_734_735_736_737_741_744_745_746_747_751_754_755_756_757_702_708_722_728_732_738_742_748_752_758_703_723_733_743_753(2F7.0)(/, '#', 79('='), /, '>>> ', 'The Following Improvement and Query ALERTS were generated ', '- (', A, '-Mode) <<<', /, '#', 79('='))(5X, 'Format: alert-number_ALERT_alert-type_alert-level', ' text', /)(/, '#', 79('='), /, '!! Congratulations !! :', 1X, 'No (A,B,C) ALERT Conditions were Detected')(/, 15X, 'ALERT_Level and ALERT_Type Summary', /, 15X, 34('='))(I3, ' ALERT_Level_', A)(I3, 1X, 'ALERT_Type_', I1, 1X, A)(/, I4, 1X, 'Missing Experimental Info Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Experimental Data Related Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Structural Model Related Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Unresolved or to be Checked Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /)('Entry ', A, ' - ', I3, 'A,', I3, 'B,', I3, 'C-Alerts', A)(19X, 'Entry #', I3, ' - ', I3, 'A,', I3, 'B,', I3, 'C,', I3, 'G-Alerts, BP ', A, ' =', F7.4)(/, 24X, 'etc.. (', I5, ' Entries Total)')(/, 'Explanation and Advice for the Reported ALERTS', /, 80('='), /)('_00', I1)('_0' , I2)('_' , I3)(80('='), /, 'ALERT', A, ' Type_', I1, 1X, A, /, 80('='), /)B@F?OGB?B}B#tIo:/}?y@('_',I3.3,I2,2F10.2,3A)2F10.2I10 ? gC6Ageom geomNmixed mixed]constr constr}T(V_a^`b$ed><?B#tI=?>?X94zD̽ ף;o;o)\=@@?b?Hz?L=B?? A.lis.ins('P R O G R A M H E L E N A F O R T H E ', 'H A N D L I N G O F C A D 4 - O U T P U T : V E R S I', ' O N = ', A, /, 120('='), //)(/, 'HELENA - Version:', A, ' - for default run (= CALC SHELX)',/)H.E.L.E.N.AH E L E N Aff@Version - A.L.Spek, Utrecht UniversityINSTRUCTIONS + SUB-KEYWORDS (# = DEFAULT)CALC - TO EXECUTE THE CALCULATION - #SHELX - INPUT FILE FOR SHELX (TYPE=4) - ABSPSI - ABSOLUTE PSI - VALUES - #LSR - NORMAL BACKGROUND PROCEDURE - MSM - SPECIAL BACKGROUND PROCEDURE - MSA - SPECIAL BKG PROC. (ADD B+ TO ISC) - SUB - SKIP REFLECTIONS WITH UNUSUAL BG,BL - AVE - AVERAGE BACKGROUND SCALINGMONOCHR - SET MONOCHROMATOR TYPE - BETA - BETA-FILTER - PERP - MONOCHROMATOR PERPENDICULAR - PARAL - MONOCHROTOR PARALLELSCALE - SCALING FUNCTION - DEGREE [ value ] - NONE - SCALE = 1.0Data Read From: MONBETALSRMSMMSAAVESUB('*EXCLUDE - EXCLUDES SPECIFIED REF.REFL NRS'//)STOPSCALEDEGREENONERRINEX(':: Instruction Ignored', /, A, /).rap.psi(/, '>> SHELX(L) - HKLF 4 FILE Will be Produced', /)(':: SHELX-HKL on: ', A, '.hkl', /, ':: SHELX-PSI on: ', A, '.psi')(/, 80('='), /, ':: List Output on: ', A, '.lis', /, ':: EPS Output on: ', A, '.lps')(/, 80('='), /, ':: List Output on: ', A, '.lis')(':: Cannot Open Unit:', I5)(':: ABSPSI-HKL on: ', A, '.rap')@@@? Bg5?B>L@@@AA A0A@APA`ApAAAAAAAAA(/, '>>>> SCF = 1.00 <<<< ', /) ?B('L A T T I C E G E O M E T R Y D O C U M E N T O F :' , 5X, A, /, 65('=')//25X, 'MATRIX NR:', I2, /, 25X, 12('=')//)(4X, 'RECIPROCAL AXES MATRIX', 12X,'DIRECT AXES MATRIX'/ , 2(30('-'), 5X)/3(3F10.6, 3X, 3F11.5/))(4X, 'RECIPROCAL METRICAL TENSOR', 9X, 'DIRECT METRICAL', ' TENSOR', /, 2(30('-'), 5X), /, 3(3F10.6, 3X, 3F11.5/))(21X, 'NIGGLI VALUES ', /, 21X, '-------------'/, 2X, 'A.A = ', F9.4, ' B.B = ', F9.4, ' C.C = ', F9.4/2X, 'B.C = ', F9.4, ' A.C = ', F9.4, ' A.B = ', F9.4/)(//, 22X, 'CELL PARAMETERS'/, 22X, 15('-')//'A = ', F9.4, '(', F6.4, ')', 7X, 'A(STAR) = ', F8.5, '(', F7.5, ')', /, 'B = ', F9.4, '(', F6.4, ')', 7X, 'B(STAR', ') = ', F8.5, '(', F7.5, ')'/'C = ', F9.4, '(', F6.4, ')', 7X, 'C(STAR) = ', F8.5, '(', F7.5, ')'/ 'ALPHA = ', F9.2, '(', F6.2, ')', 7X, 'ALPHA(STAR) = ', F8.2, '(', F7.2, ')'/'BETA = ', F9.2, '(', F6.2, ')', 7X, 'BETA(STAR) = ', F8.2, '(', F7.2, ')'/'GAMMA = ', F9.2, '(', F6.2, ')', 7X, 'GAMMA(STAR) = ', F8.2, '(', F7.2, ')', /, 'V = ', F9.1, '(', F6.1, ')', 7X, 'V(STAR', ') = ', F8.5, '(', F7.5, ')')(//, 'CELL : ', 3F10.4, 3F10.3/'CESD : ', 3F10.4, 3F10.3)(I5, 2X, 9F10.6, F10.2)?g]]]]g]]%]6]G]g]X]('D A T A R E D U C T I O N D O C U M E N T F O R ' , ':', 5X, A, /, 65('='), //)('MINIMUM AND MAXIMUM OF APPLIED SCF.', 12('.'), 2F9.3, /, 'DEGREE OF POLYNOMIAL THROUGH REF.R.', 21('.'), I9)('THETA MIN / THETA MAX (DEG) (ACTUAL VALUES)', 4('.'), 2F9.2,/,'1/LP MIN / 1/LP MAX', 26('.'), 2F9.2/'HMIN , HMAX ', ' (ACTUAL)', 26('.'), 2I9/'KMIN , KMAX (ACTUAL)', 26('.'), 2I9/'LMIN , LMAX (ACTUAL)', 26('.'), 2I9)( 'TOTAL NUMBER OF MEASURED REFLECTIONS', 22('.'), I7, 4X, A, / 'TOTAL NUMBER OF NORMAL REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF MEASURED REFF. REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF TOO WEAK REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF STRONG REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF TOO STRONG REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF SIGN. DEV. REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF FILTER REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF IMPOSSIBLE REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF NEG. RESCANNED REFLECTIONS', 22('.'), I7, 4X, A)('NUMBER OF SKIPPED REFLECTIONS', 22('.'), I7)('AVERAGE SCAN SPEED NPI', 36('.'), F7.1)('SUM(SIGMA)/SUM(INTENSITY) RATIO', 27('.'), F7.4)(//, 'MSM-Peak/Background option applied')(//, 'MSA-Peak/Background option applied')(65('='), /, 'D A T A C O L L E C T I O N ', 'D O C U M E N T F O R :', 5X, A, /, 65('='), /, A, ' SET:', I3, 7X, 'ANALYSIS DATE: ', A, ' TIME: ', A, 22X, 'R E F D U M P L I S T', /, 65('-'), 22X, 22('='), /)('COLLECTION DATE', 43('.'), 1X, A, 4X, A, /, 'DIFFRACTOMETER AND TEMPERATURE', 23('.'), 'CAD4', 5X, A3, 4X, A, /, 'RADIATION AND FILTER', 33('.'), A4, 5X, A3, 4X, A, /, 'VOLTAGE AND CURRENT', 34('.'), A, 3X, A, 4X, A)('DETECTOR TO CRYSTAL DISTANCE (MM)', 25('.'), I7, 4X, A, /, 'VERTICAL APERTURE (MM)', 36('.'), F7.2, 4X, A, /, 'HORIZONTAL APERTURE (MM), A + B TAN( THETA)', 7('.'), F7.2, ',', F7.2, 4X, A, /, 'HORIZONTAL APERTURE LIMITS (MM)', 19('.'), F7.2, ',', F7.2, 4X, A, /, 'THETA MIN / THETA MAX ( DEG )', 21('.'), F7.2, ',', F7.2, 4X, A, /, 'OMEGA SCAN ANGLE (DEG), A + B TAN( THETA)', 7('.'), F7.2, ',', F7.2, 4X, A)('THETA/OMEGA MOVEMENT RATIO', 32('.'), I5, '/6',4X,A/ 'PRESCAN SPEED 20/N (DEG/MIN)', 30('.'), I7, 4X, A/, 'PRE- AND FINAL SCAN SIGMA(I)/I RATIO',14('.'), F7.2,',',F7.2,4X,A/,'FINAL SCAN TIME LIMIT (SEC.)', 30('.'), I7,4X,A/, 'NBALF,NFRIDL,NEQFL FLAGS',18('.'),I7,',',I7,',',I7,4X,A)('NUMBER OF LAST MEASURED REFLECTION ', 22('.'), I7, 4X, A)('HMIN , HMAX', 39('.'), I7, ',', I7, 20X, 'ORIENTATION MATRIX NR:', I3, /, 'KMIN , KMAX', 39('.'), I7, ',', I7, 20X, 25('='), /, 'LMIN , LMAX', 39('.'), I7, ',', I7, /, 'DATA COLLECTION TYPE', 38('.'), 1X, A, 6X, 'RECIPROCAL AXES MATRIX', 10X, 'DIRECT AXES MATRIX', /, 'PSI SCAN PARAMETERS(PSIST,DELPSI,NRPSI)', 3('.'), F7.2, ',', F7.2, ',', I7, 5X, 2(25('-'), 5X), /, 'HKL INCREMENT ORDER(FAST,MEDIUM,SLOW)', 21('.'), 4X, A4, 3F10.6, 2X, 3F10.5, /, 'STARTING VALUES OF H, K, L', 16('.'), I7, ',', I7, ',', I7, 1X, 3F10.6, 2X, 3F10.5, /, 'DATA COLLECTION METHOD', 36('.'), 1X, A, 1X, 3F10.6, 2X, 3F10.5, /, 'FLAT OR NEEDLE VECTOR(WHEN USED)', 10('.'), F7.3, ',', F7.3, ',', F7.3, /, 'NUMBER OF REFERENCE REFLECTIONS', 27('.'), I7, /, 'REF. REFLECTION MEASURED EVERY (SEC)', 22('.'), I7, /, 'SIGMA(I)/I RATIO FOR CONTROL REFL.', 24('.'), F7.3, /, 'MAX. DROP IN REF. REFL. INTENSITY', 25('.'), F7.2, /, 'ORIENTATION CONTROL EVERY N REFL.', 25('.'), I7, /, 'MAXIMUM ROTATION OF SCATT. VECTOR', 25('.'), F7.3)CAD0CAD1CAD2('WAVE LENGTH ALPHA1,ALPHA2 AND MEAN', 8('.'), 2(F7.5, ','), F7.5, /, 'MONOCHROMATOR PERF ( 0=NO, 1/ 2=YES )', 13('.'), ',', F7.2, I7, 5X, ' A = ', F8.4, '(', F6.4, ')', 4X, 'ALPHA =', F7.2, '(', F6.2, ')', /, 'FILTER FACTOR', 45('.'), F7.2, 5X, ' B = ', F8.4, '(', F6.4, ')', 4X, 'BETA =', F7.2, '(', F6.2, ')', /, 'DIFFR. CONSTANTS CAD, CON1 AND CON2', 7('.'), 2X, A, ' ,', F7.6, ',', F7.6, 5X, ' C = ', F8.4, '(', F6.4, ')', 4X, 'GAMMA =', F7.2, '(', F6.2, ')', /, 'TOTAL OF XRAY EXPOSURE TIME (HOUR)', 24('.'), F7.1, 5X, ' V = ', F8.1, '(', F6.1, ')')('R E F E R E N C E A N D S C A L I N G D A T A' , ' FOR: ', A, /, 65('='), //, 25X, 'DATCOL SET:', I3, /, 25X, 14('=')/)(/, 'POLYNOMIAL COEFFICIENTS FOR REFERENCE REFLECTION', 8('.'), 3I3)((14X, 'A(', I2, ')= ', F16.5, ',SIG(A(', I2, '))= ', F15.5))('FREQUENCY OF THIS REFERENCE REFLECTION', 18('.'), I9)('MEAN OF UNSCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'MEAN OF 1-SCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'MEAN OF RESCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'INSTABILITY CONSTANT P ', 33('.'), F9.4)$tI?(//, ':: STOP, THERE ARE MORE THAN', I4, ' SCALING GROUPS')(/, ':: EXIT - REASON : MORE THAN', I2, ' REFERENCE REFLECTIONS')(/, ':: N O D A T A O N F I L E C A D 4'/)(/, ':: MAXIMUM NUMBER OF REFL./SCGR:',I4,' EXCEEDED')(/, ':: STOP - PROBLEM WITH REFDUMP REFLECTIONS',/)(/, ':: STOP - INCOMPLETE REF. REFL. SET IN GROUP',I5,/)(':: Note: SCALING GROUP', I3,' Used for SCALING GROUP', I3)(I5, 3F10.2)(25('*'), ' REFLECTION H=0,K=0,L=0 DELETED ', 25('*'))AHA33CffF9A8A(' H K L CODE FL S O SCF 1/T 1/LP NPI BL ISC', 3X, 'BR THETA PHIK KAPPA OMK WIDTH XRAYT I(NET) SIG(I) ' , 'I/S(I) PSI NREFL'/)(3I3, 1X, A, 2I1, 2I2, 3F5.2, I3, I5, I7, I5, F6.2, 3F7.2, F5.2, I7, I9, I6, F7.1, F7.2, I6)(3I4, 2I8, I4, 6F8.5)(3I4, 2I8, F9.3)?aE@@?@@B AA33CA=@F L #<B@ӛ>34C4<(1X, I2, A)(2X, I2, A)(2X, 3I3, A)(I6, 3I5, 1X, A, F7.0, I4, I6, I7, I6)(':: WARNING: DISCONTINUITY AT REFLECTION NR:',I6,/)(I6, F8.3, 3F9.3, F7.3, I7, I3)(':: DATA FOR REFLECTION ',I5,' INCOMPLETE AND SKIPPED'/)('Reference reflection missing at reflection', I6,/,'Zero weight reflection substituted for r.r.',I3)(':: DATA SET NR.', I3, ' DOES NOT CONTAIN NORMAL', ' REFLECTIONS'/)(6X, A)(I6, A, I4, F4.1, F4.1, F4.1)DATCOLDATCONZR (2F6.2, 4F5.2, I2, 2F6.3, I2, I4, 3I2)(I2, 1X, A, I5, F7.2, F7.2, 3(F10.6))AZIMUT(1X, A, 2X, A, I5, 9I5)(I7, F7.3, F6.3, I5, F6.3, F10.7, F10.7, I7)(2(2X, 3F9.6))(19X, 'REORIENTATION MATRIX SKIPPED')(/, 'Fatal Error in CAD4-data : Offending Line =', I6, /)?aE?@@B@@ @ŧ6=HELENA.... ,SET NR :PERCENTHOURS XRAY EXP. TIME('Scale Degree =', I3)@333@?L>?@0A@@33@?333B@****EPS Q B(A, $)ROT('Job too large for COEFF array. ',I6,' needed ')(/, 20X, 'Origin and Map Corners')('Origin', 11X, 3F9.5, 6X, '0', 4X, '0')('UpperLeftCorner ', 3F9.5, 2X, 2I5)('UpperRightCorner ', 3F9.5, 2X, 2I5)('LowerRightCorner ', 3F9.5, 2X, 2I5)('LowerLeftCorner ', 3F9.5, 2X, 2I5)('BLOCK', /, I8)(F15.8)('LIST5', 2(/, I8))(A, A, 13(/, F15.8)).fou &Next section (Up/Down/Quit/+,-dist).fou('INFO DOWN, ACROSS AND SECTION', /, 'TRAN')('CELL', 6(/, F15.8))('L14', 12(/, F15.8))('SIZE', 3(/, I8))? A<@?75HC #<^ה^;^^^^^^^Ԓ^^^5^(/, 'NVD too Small in PLA251', /)@B??@@B('W: NAT .GT. NCT8')(/, 'Density values in the map range from', F7.2, ' to ', F7.2, ' eA-3', /, 'New Interval[', F5.2, '] Contour Levels ', $)CONTAng('Plane:', F8.4, 'x', F8.4, 'y', F8.4, 'z =', F8.4, 4X, 'Cont-Lev(eA-3):', 3F6.2) Fo-Map 2Fo-FcDif-MapSQZ-MapPAT-Map('Tol =', F5.1, ' Ang', 13X, 'Step =', F8.4, ' Ang', 2X, 'Resolution', F5.1, ' Deg.', 2x, 'Omit', I2, '*SigI')R1 =(F5.3)wR2 =S =('PROBLEM WITH Q8 IN PLA252')@?B #<Ga?`@?33s?L>? @9@Y@>?> @A$_$_$_7$_R$_m$_CONCPSD DI DOWEXIFO FS LISPLAPLOPT QUISCASQ U UP ABBIPETN('CPS', 2F10.3)@@@B???@@@@HBNT Out-of-Range-PROBLEM?<'7@@@?@@? -a1 a1 > a1.loga1.lsta1.log++++PLAEXEshelxlSHLEXExlshelxtSHTEXExtpovrayPOVEXErasmolRASEXEcqbatchQUESTEXEfirefoxNETEXECHECKDEFcheck.def#=========curlCURLEXExraysoft/update_history_platon.htmlcurl.htmlxraysoft/update_history_platon.html -m 3 -o curl.html?.checkxxcheck.fversion of(6X, 'END')(6X, 'BLOCK DATA CHECK_CIF', /, 6X, 'PARAMETER (NP61=', I5,')', /, 6X, 'COMMON /CHECK_VERS/ ICKVERS', /, 6X, 'COMMON /CHECK_PACK/ ICK(NP61)', /, 6X, 'DATA ICKVERS /', I6, '/')`#====(80A)(5X,'*',6(I10,','))(6X, 'DATA (ICK(I), I =',I5,',', I5,')/')('#', 77('='))(80X)Octahedral Tetrahedral(/, 'Polyhedral Volume', F7.3, ' Ang**3')(/, A, ' Volume', F7.3, ' Ang**3, Quadratic Elongation', F7.3, ', Angle Variance', F7.2, ' Deg**2', ' [K.Robinson +, Science 1971,172,567-570]')('Volume', 14X, F7.3, ' Ang**3')('Quadratic Elongation', F7.3)('Angle Variance', 6X, F7.2, ' Deg**2')@? #;@@oo:?.eBREDUCOMPAREFILE(3F4.0, 2F8.0)?B(//, ':: ALIASES substituted for ATOM labels that', ' are unsuitable for PLATON/CheckCIF', /, 78('='))(':: ', A, ' ======> ', A, 2X, 'No BackSubstitution')(I4, '.', I2.2)o:?zD #< AB:@'7Axis Strain Unit Strain (* 1000000) Angle With +A +B +Cx//a, z//c*, z//y^x (Dunitz p237)z//c, x//a*, y//z^x (Hazen & Finger, Comp.Cryst.Chem.)Strain Analysis33s@('Titl: ', A, /, 'Cell Parameters - Orth: ', A, /, 78('='))('At', I6, 'C:', 6(F11.5))Cell Parameters - Orth: (11X, 6(2X, '(', F7.5, ')'))(/, 'Orth.', I9, 'C', 19X, I4, 'C', 14X, 'Asymmetric Tensor * 10^6', /, 78('='), 3(/, '(', 3F7.3, ') (', 3F7.3, ') (', 3F9.2, ')'))(/, 'Angles Between XYZ and ABC Systems', 5X, A, 'Strain Tensor * 10^6 Based on XYZ')Unit (77('='), /, 9X, '+A', 7X, '+B', 7X, '+C')(A, 1X, 3F9.2, 10X, '(', 3F9.2, ')')(A, 1X, 3F9.2, 10X, '(', 3F9.4, ')')(/, 'Strain Ellipsoid (Strain values multiplied by 10^6)', /, 51('='), /, 'Axis', 6X, 'Strain', 2X, 'Unit Strain', 4X, 'Angle With', 6X, 'Rho', 4X, 'Phi', 1X, 'Proj.X Proj.Y Hemi', /, 78('='), /, 31X, '+X', 4X, '+Y', 4X, '+Z')(2X, I1, F13.2, F11.4, 3F6.1, 2X, F5.1, F7.1, 2F7.1, 4X, A)(/, 'Crystallographic Axes', /, 78('='))(A, '-Axis', 20X, 3F6.1, F7.1, F7.1, 2F7.1, 4X, A)(/, A, /, 78('='), /, A)(2X, I1, F13.2, F13.4, 3(F11.2))(6X, '(', F9.2, ') (', F9.4, ')', 3(4X, '(', F5.2, ')'))(/, 'Volume * 1000000', 1X, F10.2, '(', F10.2, ')', /, '(Unit Vol)', 7X, F10.4, '(', F10.4, ')', /)('Explanation of the Printout', //, 'See:', /, 'Y.Ohashi & C.W. Burnham (1973). Amer. Mineralogist, 58, 843-849'/'R.M. Hazen & L.W. Finger (1982). Comparative Crystal Chemistry,'/'Wiley & Sons, Chapter #5.', /, '**************************************************************'//'1. ABC and XYZ coordinate systems:', /, ' Direction of principle axis of strain ellipsoid is given in',/' terms of two coordinate systems. A,B and C are the', / ' crystallographic axes and can be oblique. X,Y and Z are', /, ' orthogonal axes set up in the program. angular relations,', /,' between ABC and XYZ systems are printed.', //, '2. Dimensions of strain and unit strain:', /, ' Strain is dimensionless (change in length original length),',/' and unit strain is (strain per unit change of temperature', /,' or composition)', //, '3. Polar coordinates and stereographic projection coordinates:',/' System XYZ is used for stereo projection axes with Z', /, ' being the azimuthal axis.', /, ' RHO is an azimuthal angle and PHI is a longitudinal angle,', /' Thus X(RHO=90, PHI=0), Y(RHO=90, PHI=90) and Z(RHO=0).', /, ' Proj.X and Proj.Y are projected components on a stereo-', /, ' graphic projection plane and scaled as RADIUS=100.', /, ' + and - denote upper and lower hemispheres respectively.', //,' To obtain stereographic projection of principle axes and', /, ' also of crystallographic axes, plot Proj.X and Proj.Y on', /, ' graph paper and draw a circle with radius 100.')ff?33??@@?$tI4CB@.=??fcf.fcf.FCFHKL.HKLDASHNODASHLDASH(/, ':: ', A, 6F10.5, /, 10X, 6F10.5)(/, ':: Max(TPRIM - TDIFF) and Default:', 2F10.3, /, ':: Max(THobs - THcal) and Default:', 2F10.3, /)(/, ':: Bad Direction Cosines:', 4F9.4, ' for:', /, A, //, ':: Check Cell Dimensions/Transformation and Wavelength !!', //, ':: The First number [i.e. dot product H.P (reversed)] and', /, ':: The Second number [i.e. dot product H.S] should be equal',/, ':: The Third number [i.e. Theta(Calc)from Dir.Cos.] and', /, ':: The Fourth number [i.e. Theta(obs) from Cell Dimensions]',/, ':: should be equal within error',//, ':: Check may be overruled with NOCHECK option (DANGEROUS)', //).ome_pl.spfUNDEFINED.que.par.pdb_sqd.sqz.dif[aNaAaa4aa1 ar ae aX aKa>aa;aaneutSYNC('SAVE 3', /, 'T1 *', A, 'CELL ', A, 3F9.3, 3F7.2, F6.3)('QUESTION T1')No SPGR info Given ...('QUESTION T1', $)(' .OR. T', I1, $) -j cqbatch -rerun -export cifcqbatch.cif_cq.cifdata_CSD_CIFNumber of Hits = cqbatch.cqs_cq.eld_cq.liszD??valid.chktm/sg/valid/valid.chkVALIDATIONVALIDATION REPORT FOR CURRENT CIFALERTLevel_ALevel_BLevel_C??>@>(I2.2)021003PLAHTMhttp://platon/file:pl.htmlsh -c "rm nsk.x 2> /dev/null" -remote "openURL()" 2> nsk.xsh -c ' ' nsk.x(/, '(Startup) Browser', /) & `@ ASTY(/, ':: ** .sty Style Files and Extension Allowed Only ', ' with -Y Option.' /)(//, 'End of STRUCTURE TIDY Routine', /)_stidy.spfStucture Tidy33@STR-TIDY('Structure Tidy: Standardisation of Inorganic Crystal', ' Structure Data', /, 80('='), /, 'References: ', 'E.Parthe & L.M.Gelato (1984). Acta Cryst., A40, 169-183.', /, 12X, 'L.M.Gelato & E.Parthe (1987). J. Appl. Cryst. 20, 139-143.' , /, 12X, 'S-Z.Hu & E.Parthe (2004). Chinese J. Struct. Chem. ' , '23, 1150-1160.', /)('Input Data for :', A, /, 'Space Group Symbol : ', 16A)(42('-'), /, 'Standardization with imposed unit cell', /, 42('-'))('OTHER Standardization with Non-Standard Cell:')('DATA', 3X, A)abc('Cell Parameters : ', 3F9.5, 3F8.3)(/, 'ERROR in SPACE GROUP ROUTINE', /)('Origin shift due to change of setting : ', A)('Rhombohedral cell with a = ', F8.4,' alpha = ', F8.4)a-b,b-c,a+b+c('Transformed to hexagonal cell : a =', F9.4, ' c =', F9.4)('Transformed to setting ', I3, 2X, A, '.')('In order to Obtain Obtuse Angle beta, Transform Axes', ' by -a,-b,c', /, ' new beta =', F9.3)('Parameters DO not Define Valid Cell ')('REMARK Niggli-reduced cell')('Total transformation = ', A, /)(/, 'Reduced form', I3, ' , which means metrically ', A, /, ' Transformation matrix to a conventional basis is', ' given in', /, ' International Tables for Crystallography', ' Vol.A, Table 9.3.1 (page 742)', /)('WARNING : Axes a and b of reduced cell are very', ' similar.'/)('WARNING : Axes b and c of reduced cell are very', ' similar.'/)('WARNING : Axes a and c of reduced cell are very', ' similar.'/)('Extra origin shift due to cell reduction : ', A, /)('Extra origin shift due to interchange of axes : ', A, /)(/, 'Origin shift of ', A14, ' is applied in order to', ' have', /, ' the symmetry centre at the origin.', /)('General Position ', I3, A1)('More than', I4, ' different elements in structure,', /, ' giving wrong Pearson code and displacements in output.')('Too many atoms in input; the arrays are limited to', I4, ' atoms.')(A , A50)('Special Read (Check ! )', 2A)('Polar group; Imposed origin : ', 3F9.5)(A, /, 17('-'))('DIMENSION of XPOL is too small')(/, 'Coordinates of Atoms for Finding Origin : ', /, 41('='))(4(I4, 3F9.5, 3X))(//, 'Origin Shift for Setting ', A, 3F9.5, /)(/, 'Origin Shift #', I2, 5X, '(', 3F9.5, ')')(/, 12('='), /, 'Atom ', A2, 1X, A4, /, 12('='))('No permitted choice of coordinate triplet.')x,-y,-zy,x,-z(//, 'ERROR in MAIN while writing on unit LU61')(/, ':: Input Error in .sty File.', /)??@B?г??84C$]? ף;X?>?r?(A1)('Input of monoclinic space group with all angles = 90 ', ' may lead to difficulties.', /, ' The program assumes b-axis', ' unique. If different setting,'/ ' rerun program with monoclinic angle=90.0001')('Complete Symbol for Space Group Setting : ', 16A1)('REMARK Transformed from setting ', A)('WARNING : The origin should be at 2 1 21;', /, ' if the origin is at 1 2 21, substract 1/4 from z-coordinates.')('WARNING : The origin should be at 21 2 1;', /, ' if the origin is at 21 1 2, substract 1/4 from x-coordinates.')('WARNING : The origin should be at 1 21 1;', /, ' if the origin is at 2 21 1, substract 1/4 from y-coordinates.')('Number in IT :', I4)B!a$aaa_a!aĴa!a aadaaVaha('too many atoms for Niggli option; stop job')(//, 'Atoms in asymmetric unit of new space group :')(A2, A4, 5X, 3F9.5)P -1P 1(/, 'Niggli reduced cell option; new space group:', I2, 5X, A, /)('More than ', I3,' different elements in structure,', /, ' giving wrong Pearson code and displacements in output.')7??(/, 'Coordinate Data Input:', /, 80('='), /, 'Atom identification (1 or 2 letters and as option', ' a number),', /, 'the 3 coordinates (fractions are allowed)', ' and the occupation factor (if < 1).', /, 'One record for each atom site in the assymmetric unit.', /, 'For recognition of special positions, non-rational numbers', ' should', /, 'be given with at least 5 decimals, or as', ' fractions. The order', /, 'in which the sites of different', ' elements are entered determines', /, 'the indenting in the', ' final atom site list. Coordinates for mixed', /, 'sites', ' should be entered only once, with a dummy element name.', /, 'The program will THEN ask you to define the actual', ' occupation.')(70A)DEFI('Error, no element name; Write this line again', /, 70A)('Items should by separated by at least one blank.', ' Write this line again')En(80('='))(' ', 2A, 2X, '0 0 0')('Input : ', 2A, 2X, 30A1, 5X, A)(F5.1)('WARNING : Error in reading occupation factor', A, ' we take value F=1')(' Unrecognized number in SUBROUTINE PLA304 : ', A1, 2X, 30A1)(F10.5)('Changed: ', A, A4, 1X, 3F9.5, 5X, A5, /)?7?o:l('Element ', A2, ' is not in list of first ', I2, /' elements so it will not have the correct indentation.')(F8.5)(F4.3)('ATOM', 3X, A, I3, '(', A, ')', 2X, 3A, 1X, A, 13X, A)(5X, A, I3, '(', A, ')', 1X, 3A, 1X, A, 20X, 2A)(/, 'Wyckoff sequence : ', 108a1)('SPCGRP (', I3, ') ', A, ' - ', 47A1)('SPCGRP', 27x, 47A1)a,b,cx,y,zOrigin origin 0(F6.5)('TRANS ', 2A)(/, 'Volume of Unit Cell : ', F10.4)('Ratio volume Niggli-reduced cell/original cell : ',f5.2)('CG', F8.4)8A>5b1bx2b2b2b3b3b3bH4b4b4b4b4b5b5b*5bO5b5b5b5b5bb,c,ac,a,ba,-c,bb,-a,cc,-b,a-b,a,b+c-b-c,a,c-c,b,a+c-a-c,b,a-a,c,a+b-a-b,c,b-c,-a,b+c-b-c,-a,b-a,-b,a+c-a-c,-b,c-b,-c,a+b-a-b,-c,ab,-a,c-bb-c,-a,cc,-b,a-cc-a,-b,aa,-c,b-aa-b,-c,bc,a,b-cc-b,a,ba,b,c-aa-c,b,cb,c,a-bb-a,c,a('Transformation of axes into standard setting ', A, ' : ', A, /, 'New axes :', 3F8.4, 5X, 'beta=', F6.2)('Division by 0; no transformation performed.')BVb57bv7b7b7b98bz8b9bd;bb?b5AbYBb}CbDbEbFbHbQIbJbKb@MbNbObQb/RbQSbzTbUb(/, 'WARNING : axes a & b are very similar:', 2F10.4)(/, 'WARNING : axes b & c are very similar:', 2F10.4)b,a,-c-c,b,a('Axes are changed to ', A6, 6x,'new axes: ', 3F9.4)?8L= A('WARNING : array size too small in routine for PLA310', /, 'cell needed are : ', 2I4)('WARNING : cell has not been reduced due to too ', ' small array size.')('No cell reduction found ')(/, 'New a = ', I2, ' *', F8.4, ' +', I2, ' *', F8.4, ' = ', F8.4)('New c = ', I2, ' *', F8.4, ' +', I2, ' *', F8.4, ' = ', F8.4)('New angle beta = ', f8.4)('Transformation of Axes due to Cell Reduction : ', A47)('Total transformation of axes : ', A)('Cell parameters after reduction :', /, 6F9.4)?>4CB(//, 'Transformation matrix for Niggli cell : ', /, (' ', 3F4.1))(//, 'Cell parameters after reduction :', /, 6F10.4)('No cell reduction; keep original cell parameters :', /, 6F10.4), CG=gaGamma=SPCGRPPCODE(A, ' - ', A, 1X, A)(19X, A9)(73('-'))DATAOTHEDEFOTHER... (Etc. - See Listing) ... ?ff>>8('Take setting with origin in centre of symmetry')('Take Reset Niggli Reduced Cell with a < c.')(/, 'No cell reduction possible.')(/, 'WARNING : a & c are very similar.', /)('Axial Order : a < b < c')(' a < b')(' a < b , for ba-c origin shift of 0 0 1/4 after', ' permutation'/)(' a < b < c, for ba-c , a-cb , -cba'/' origin shift of', ' 1/4 1/4 1/4 after permutation of axes', /)(' a < b , for ba-c origin shift of 1/4 1/4 1/4', /)(' a < b , for ba-c origin shift of 1/4 1/4 0', /)(' a < b < c , for ba-c , a-cb , -cba'/' origin shift ', 'of resp. 1/4 1/4 0 , 1/4 0 1/4 , 0 1/4 1/4 after permutation'/)(' a < b < c only if possible by cyclic permutation; ', 'otherwise a < b'/)('Take Niggli reduced cell with a < b < c.')('a & c should be shortest translation vectors possible.')(55('-'), /, 'WARNING : slightly different cell parameters may give', /, 'a different BEST cell.', /, 55('-'))(55('-'), /, 'WARNING : the found "best" cell is very near a border line.'/ 'A slight difference in c/a or beta may give a different'/ 'BEST cell.'/ 55('-'))(55('-'), /, 'WARNING : c/a value near to 1. Slightly different cell'/ 'parameters may give a different BEST cell.'/ 55('-'))(55('-'), /, 'WARNING : beta near to 90 deg. A slight difference'/ 'in beta may give a different BEST cell.'/ 55('-'))??o:I@4C # #@?> ?L>ڬ*?h*>&SU?>`?('Trouble in Finding Special Position for ', 3F9.5)('Exclude: ',I2, 5X, 3F9.5)('Exclude Atom ', 3F8.5, ' : not Lowest Wyckoff Letter')(/, 'Permitted Positions', 3X, 'x', 8X, 'y', 8X, 'z', 12X, 'D', /, 80('='))(/, 'We Exclude', I3, 3X, 3F9.5, ': Polar Coordinate(s) not = 0', /)(6X, I5, 5X, 3F9.5, 5X, F8.4, 8X, I3, '(', A1, ')')('No permitted choice of coordinate triplet')('ERROR : more than 8 possibilities for equal "distance"', '(subroutine PLA326)')('SUBROUTINE PLA326: all coordinates equal: IMPOSSIBLE')(/, 'Several Choices give same Minimum "Distance"', F8.4)(I3, 3F9.5)(/, 'Chosen :', I3, 5X, 3F9.5, 5X, F8.4, 8X, I3, '(', A1, ')')o:BB(/, 'Create .fcf from SHELXL .ins & .hkl.', /)Substituted SHELXL Instruction:LIST 4Substituted SHELXL Instruction:LIST 4BLOCInserted SHELXL Instruction:BLOC_sx_sx.fcf_sx.cif_sx.res_sx.lst?(/, 20X, 36('='), /, 20X, '=== SPACE GROUP EXERCISE PROGRAM ===', /, 20X, 36('='), //, 20X, 'TYPE FOR HELP OR INSTRUCTION', /)(/,'>>',$)INFO(A, /, 12F5.0)SITE('site: ', A, I10, ' mult ', F10.4, ' pos:', 3F8.4)TRNSDMATGSNR(4F10.2)MULTINVT(I4, 3(F8.4), 2X, A)(I5, 6X, F10.0, 3(7X, F10.0))VECTRLSTRTM(2X, 3F10.0, F10.5)('SYMM NR', I4, ' UNIT TRANSL.', 3F5.0)? A?_sol.res_res.res_res.new_flp.resSTRUMENUFlipper Menu - Current SettingsY?('NTRY - Number of Trials ', I10)('NLOOP - Maximum Number of Flips ', I10)('NSOLVE - Maximum Number of Solutions', I10)('DELTA - Flip Factor Delta ', F10.3)('PERC - Phase Shift Percentage ', F10.3)('UISO - Normalizing Uiso ', F10.3)('Enter New Parameter Data Values, Continue or END')UISONLOOPNTRYNSOLVEDELTAPERC_xor.hkl('Charge Flipping Ab Initio Structure Solution')Click on Window to STOP Loops ?ff?R-ValueLog(N)-IterationExperimental !ff@('Delta =', F7.3, ', Perc =', F5.1, ', UISO =', F6.3, ', RFLMX =', F5.2, ', REXMX =', F5.2)Spgr Rexor Frq Nsl Try('Number of Trials ....... =', I6, /, 'Max Number of Flips .... =', 4I6, /, 'Max Mumber of Solutions =', I6, /, 'Flip Factor Delta ...... =', F6.3, /, 'Phase Shift Percentage . =', F6.1, /, 'Normalizing U .......... =', F6.2, /)satom.def -r +0pluton.log _res.pjn_xor.ins_xor.bin_ads.eld_ads.ins_ads.lissatom.spf?L=Bu=?@@?̌?L?\>@ ף=ff@>@33>('FFT grid =', 3I5, /)('try Loop( max) Delta Phi Rho(min) Rho(max) F000 ', ' R(F) DeltaR Npk Rexor Nat Spgr') ף>1@@333?L>>?@CONVFACT 90(I3, I5, '(', I5, ')', F6.3, A, 2F9.3, I5, F6.3, F7.3) -N +0addsym.log _ads.res -E +0exor.log _xor_logRVAL=_xor.resFVAR(F6.3, 3I4)ffA?`A?>>L?=333?33> ף; #<@RefinemenT_shx.ins_shx.hkl_shx_shx.res -D -R -f _shx.new_shx.cif('ANIS', I5)(A,I1,4X,I3,3F10.3,' 11',F10.4,' ! ',F12.2)('TITL F', I2.2, I3.3, ' R =', F5.2)('CELL ', F9.5, 3F10.4, 3F10.3)('ZERR 1 ', 3F10.4, 3F10.3)('LATT ', I5)('FVAR 1.0')('HKLF 4', /, 'END')XOXO ZROT 90('OMIT OUTSIDE', 6F6.3) #G?YOYO ZROT 90ZOZO ZROT 90('JOIN RADII UNIQUE', /, 'SET IPR 231 1', /, 'VIEW ', A, /, 'UNITCELL', /, 'STRAW', /, 'BOX OFF', /, 'PACK RANGE -0.5 1.5 -0.5 1.5 -0.5 1.5', /, 'PLOT')?L=DiffFour('Analysis of the (Final) Difference Fourier Map', /, 80('='))(':: FFT-grid:', 11X, 3I5)(/, ':: Fo-scale = ', E12.6, /, ':: # Selected Refl.=', I6, ', with Fo > ', I2, ' * sig(Fo)', /)('PeaksCloseToAtoms: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2)@@@8('Density ', A, ' within', F5.1, ' Angstrom from Atoms', ' (CutOff level =', F9.2, ' eA-3)', /, 79('='), /, 'Atom', 3X, 4(3X, '# e/A^3 Ang '), /, 79('='))(A, 4(I4, A, F6.2, ':'))=?(/, 'Section 10:', /, 79('='), /, 'Analysis of Difference Map Grid Point Density. - (MIN =', F6.2, ', MAX = ', F6.2, ')', /, 79('='), /, ' eA-3 Frequency Plot Sqrt(Frequency) - Average =', F7.3, ', Sigma =', F7.3, ' eA-3', /, 79('='), /, 31X, 'Note: F(obs) from FCF and F(calc) from CIF model')(F6.2, I10, 1X, A)A?L=pB=('Element: ', A, ', WaveLength:', F8.5, ', f'':', F10.4, ', f":', F10.4, ', Mu:', F10.1, A)('f'' and f" at Lambda =', F8.5, ' Ang.')('Mu-Values at Lambda =', F8.5, ' Ang.')fff?o x Anomalous DispersionMu-value versus Lambda9@f'f''?@@@?ff??BL>>]@?ff?=A>('K-edge: ',f8.1)('K: ',f8.1,' L1: ',f8.1)('K: ',f8.1,' L1: ',f8.1,' L2: ',f8.1)('Ka2:',f8.1)('K: ',f8.1,' L1: ',f8.1,' L2: ',f8.1,' L3: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1)('M1: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1,' Kb3:',f8.1)('M1: ',f8.1,' M2: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1,' Kb1:',f8.1,' Kb3:',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1,' M4: ',f8.1, ' Lb1:',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1,' M4: ',f8.1, ' M5: ',f8.1)('Lb1:',f8.1,' La1:',f8.1)('Lb1:',f8.1,' Lb2:',f8.1,' Lb3:',f8.1,' Lb4:',f8.1, ' La1:',f8.1,' La2:',f9.1)('N1: ',f8.1,' N2: ',f8.1,' N3: ',f8.1,' N4: ',f8.1, ' N5: ',f8.1)('Lg1:',f8.1,' Lg3:',f8.1,' Li: ',f8.1,' Le: ',f8.1)(\B7@@@y&1?]wb 7ܘ@bBW"]x}??mR moB@L!uSUh ?@?4 ??KH9(/, ':: End Plot nr.', I3)(':: NO Coordinates given')304SIZTITCHA( 45X, ' RATIO', F6.3, ' TITL', F7.2, ' SIZE', F6.2, /, 45X, ' SCALE', F6.2, ' YLIM', F7.2, ' CHAR', F6.2)(':: PlotStep =', F4.2, ' cm., Number SubSteps =', I3)TYP(':: ', A, 'is NOT an Atom-type (Ignored)')REDGREBLUYELORAVIOBROMEWISHMAONBAOF(':: Overlap (OFF=0,BA=1,BB=2,ON=3)=', I2, ', Margin=', F5.2, ', Shadow = ', F5.2)RA(':: BOX ',A, ' SHRINKAGE FACTOR:', F6.2, ' AND WINDOW RATIO:', F7.3)(':: Transformation on Input Data: Det =', F6.3)(':: TRNS Instruction NOT ALLOWED here and IGNORED')(/, ':: Symmetry # :', I4, ' in TRNS (', F8.3, ') OUT OF RANGE (', I3, '(Ignored)')305306[HFIX mn[] or -1, AUTO, QUIT or END :(/, 'HFIX ', A, ' mn[',I3,'] or Q[uit] :', $)VIEW('HFIX', I3, 1X, A)(/, ':: ', A, ' instruction ignored', /)(/, ':: DATA will be SKIPPED until END-OF-SECTION')(':: Note: Max. Number of Residues in limited to 9',/)(':: JOIN Instruction Ignored')UNIQUNONE XBONDHBONDSXBONDS301SPOGLOBLASEGCROMERDOTNUCSHASTICOLNET(':: Instruction Error(', I4, ') - Ignored , (see HELP ALL)', A)REN(':: RESET executed in view of deleted atom(s)', ' or change of Element type')('CELL ', 3F10.4, 3F10.2, F12.2, A)BINTLINMOLMATSTA( ':: Data Set : ', A, ' loaded')POVPDB.ras('HEADER', 3X, A).povWhite Bronzergb <0.6,0.6,0.6>SummerSky LightGrayWhiteBlack Scarlet Silver('#include "shapes.inc"', /, '#include "metals.inc"', /, '#include "colors.inc"', /, 'global_settings {assumed_gamma 2.0}', /, 'camera { location < 0, 0, +15> up < 0, 1, 0>', ' right <', F8.4, ', 0, 0> look_at < 0, -0.25, 0>', ' angle 15 }', /, 'light_source { < -1, 2, +2 > color White }', /, 'light_source { < 0, 1, +8 > color White }', /, '#declare color_bond = ', A, ' ;', /, '#declare finish_all = finish { phong 0.8 }', /, '#declare color_H = ', A, ' ;', /, '#declare color_C = rgb < 0.3, 0.3, 0.3 > ;')('background { color ', A, ' }')Coral ('#declare color_', 2A, ' = ', A, ' ;')('union {' )(':: AEX:VIEW MIN')MI??@=@FzD> #<@ A@@@`Dsatom.new('CREATED BY PLATON ', /, 'STRAW COLOR')('LABEL')('VIEW UNIT XROT', F7.0, ' YROT', F7.0, ' ZROT', F7.0)('VIEW INVERT')('PLOT CAL')('PLOT DISPLAY')('LU1 OPEN ALREADY')(':: File ', A, ' NOT Available,', ' Interactive INPUT Assumed', /)(/, ':: Data from: ', A, /)(/, ':: Full Init - PLATON/PLUTON (', I8, ') - ', 'type HELP for information', /, 42X, ' or PLOT for default plot', //, ' ********************************************************',/ ' >> PLEASE type ''MENU OFF'' when you dont want the <<',/, ' >> MENU feature (X-window only!) <<',/, ' ********************************************************',/)(':: Partial Init')@@@P(//, ' NR NMOL ATNR LABEL XMOL', 9X, 'X', 9X, 'Y', 9X, 'Z', 9X, 'RAX'/)ARNE color_C color_('// ', A, /, 7X, 'sphere {', /, 15X, '< ', F9.4, ',', F9.4, ',', F9.4, ' >,', F5.2, /, 15X, 'texture { pigment { color ',A, '}', /, 15X, 'finish { finish_all } } }')('ATOM', 2X, I5, 1X, A, 4X, I5, 4X, 3F8.3, 2F6.2)P.L.U.T.O.NClick HERE to INTERRUPT PLOTTINGFreeze CROTX Rotation by pressing CTRL-CDEF-FILE ACTIVERES= +P +D +A0.3 +W+H+I.ras &?zG33>@8yD?33?333?@@@\$P(':: Inadequate number of text items on ATOM record', /, A)(':: Less than 3 numbers on ATOM record', ' (or unrecognized instruction)', /, ':: =>> ', A, /)U IJStop:: More that 16 atom types !!(':: ATOM label ', A, ' not acceptable')(':: (Dummy) Atom ', A, ' with zero population skipped')(':: ATOM ', A, ' eliminated. (within', F5.2,' Ang.', ' from ', A, ')')??@=? #=8o:zDBFULNOPNUM308?@fff?(':: Automatic NOMOVE set because of (partial) disorder')NOMOVTOL(':: Current JOIN RADII INTRA TOL /ATOM=', F5.2,' Ang.',/ ,' +(EARTH)ALKALI-NON-METAL) TOLE/BOND=', F5.2,' Ang.')EXPAN(':: User-Supplied Bonds only mode')(':: Problem/Error in JOIN - routine')DASH BONDS@?`DzG309(':: VIEW instruction NOT ALLOWED before', ' ATOM, CELL or ANGSTROM card')XRYRAL(':: ATOMS superimposed in this VIEW: VIEW MATRIX ', 'NOT changed')(':: Less than 9 numbers on MATRIX card')UN(':: Too few direction vector components')LI(':: Less than 2 ATOMS specified')(':: One or both ATOMS unacceptable')(':: VIEW instruction not recognized')(':: Less than 3 ATOMS specified')(':: One or more ATOM LABELS unacceptable')(':: Inadequate rotation data')(/,':: Abs(Determinant) .NE. 1.00', //, 10X, 'Matrix', /, 3(3F10.5,/))(':: Absolute Configuration changed !!')(/,':: ORIENTATION : VIEW UNIT XROT', I5, ' YROT', I5, ' ZROT', I5, 2X, A)(':: Equivalent with : VIEW DIR', 3F9.4, ' ZROT', F7.1, 2X, A)(':: Error in VIEW routine')(':: Old VIEW Matrix retained')?r??( ':: AEX:JOIN RADII UNIQUE EXPAND')( ':: AEX:JOIN RADII UNIQUE')('VIEW MIN')( ':: AEX:JOIN RADII')( ':: ', A, ' Excluded, DIST TO ', A, ' =', F7.2, ' Ang')105103102( ':: Maximum Residue Number(=', I2, ') reached.', ' (non-fatal)')( ':: Structure contains', I3, ' isolated residue(s)')(/':: Number of Unique Asymmetric Residue Units:', I5)(/':: Infinite Structure')= ?zG= A?? ף;ffF@?B DL=zDz@ `DHB? #<CHDHZOMOUTORI KAN NIET GOTO 20('// bond ', A, 1X, A, ' 1', /, 10X, 'cylinder { ', /, 15X, '<', F9.4, ',', F9.4, ',', F9.4, ' > , < ', F9.4, ',', F9.4, ',', F9.4, ' >,', /, F7.3, /, 15X, 'texture { pigment { color color_bond }', /, 15X, 'finish { finish_all } } }')('scale', F7.3, /, 'rotate y*180', /, 'translate y*-0.25', /, '}', /, '// End-of-Plot')@yD<F?@L=@@ #>yDzG@?B4C@p}?? Ao:@@8r?('Atom', 7X, 'X', 7X, 'Y', 7X, 'Z VDW', ' Cov Join Plot', 1X, 'Mul Incl Move Lab Res Nel HB')(//, A, /)(A, 5X, 3F7.3, 27X, A, 10X, 2A)(A, 3F7.3, 4F5.2, I4, A1, 2X, A, F8.3, A, 1X, A, A1, I4, I4, 1X, 2A)(3X, 'Nr NRES(I)',1X, 'Bonds(I-J)', 7X, '[ ARU(J) ]', 4X, 'Dist (A) Radius Lines Dash')(2I5, 4X, A, '--', A, ' [',F9.2,'] ', 2F9.3, I7, I5)('Bond(s)', 12X, 'Radius(Ang) Lines Dash')('Normal', 17X, F6.3, I7, I5)('Intermolecular', 6X, F9.3, I7, I5)('To ', A, 10X, F9.3, I7, I5)(A, '-- ', A, 3X, F9.3, I7, I5)('Note: Radii may be changed with RADII BONDS', ' instruction(s)')(//, 'VIEW ROTATION MATRIX XROT=', I5, 2X, 'YROT=', I5, 2X, 'ZROT=', I5, 2X, 'IDET=', I5, /, 3(/, 9X, 3F10.5, /), /)(/, 'STATUS REPORT - CONTENTS', // 'ATOMS-A :', I4, ' ATOMS-B:', I4, ' ATOMS-C :', I4, /, 13X, ' BONDS-B:', I4, ' BONDS-C :', I4, /, 'NR. RES.:', I4, ' MOL-A :', I4, ' MOL-B :', I4, /)(/, 'STATUS REPORT - STYLE', //, 'UNITCELL:', I4, ' STEREO :', I4, ' PERSPECT :', I4, ' SOLID :', I4, /, 'SHADE :', I4, ' V.D.W.R:', I4, ' LABELS :', I4, ' OVERL.OP.:', I4, /, 'AT.COLOR:', I4, ' DEF.COL:', I4, ' MOL LAB :', I4, /)(/, 'STATUS REPORT - PLOT', // 'SCALE CM/A ', F8.3/'SIZE-X/CM ', F8.2, ' SIZE-Y/CM ', F8.2, ' PERS.D. CM ', F8.1/'SHRINK PERC', F8.2, ' OVL. MARGIN', F8.2, ' LAB. SHIFT ', F8.2/'PLOT STEP ', F8.2, ' TRACE DEF ', F8.2, ' TAPER', 6X, F8.2,/)(20X, ' ATOM TYPES AND PARAMETERS')('( May be Changed with COLOR TYPE, BWC TYPE or ', 'RADII ATOMS instructions)')('===== COLOR TYPE atom-type col (atom-type col ...)')('col = BLACK(WHITE), RED, GREEN, BLUE, YELLOW', ' ORANGE, VIOLET, BROWN, NONE')('===== BWC TYPE atom-type bwc (atom-type bwc ...)')('bwc = CONTOUR, NET, SHADE, SEGMENT, DOTS, BLACK,', ' CROSS, PARALLEL, GLOBE,')(' MERIDIAN, HORIZONTAL, VERTICAL, MESH, DIAGONAL,', ' SLANT, TEXTILE, VOID')('Type Color BWC', 8X, 'Param vdW- COV- ', 'JOIN- PLOT-RAD (TOL =', F4.1, ' A/at)') MetalLanthanide Actinide Transition Alkali AlkaliEarthHalogen (2I3)(2X, 2A, 1X, A, 1X, A, A, F5.2, 3F7.2, 2X, A, 1X, A)('Atom MD R A M O M I D D B P P M H N D')(A, I3, 2I3, I2, 2I3, I2, I3, I2, I3, I3, 5I2)>zG?L???o:?L>>(':: ATOM Name/Type ERROR for: ', A)???zDo:zGyD(':: Residue number out of range')(':: ARU', F10.2, ' NOT Accepted (Check SYMM.Nr=', I3,')')(':: ARU', F10.2, ' NOT Accepted (Check RESD.Nr=', I3,')')(//, 'Asymmetric Residue Units :: UNIQUE =', I5, ', INTER =', I5, ', TOTAL =', I5, //, 'The first', I3, ' refer(s) to 1555.nn ARU''s, the', ' next ones to _a, _b etc', /)- (' #', 7X, 'ARU', 4X, 'ARUColor', 4X, 'ARUPattern ', 'BondColor', 2X, '#Lines', 3X, 'ResColor', 4X, 'ResPattrn')(I3, F12.2, 3(2X, A), I5, 2X, 2(2X, A))(I3, F12.1, 3(2X, A), I5, 2X, 2(2X, A))(/, '(Partially) ACTIVE Asymmetric Structure Units =', I5, /)(8F9.0)('Cannot exclude #', I3)`D? ף;o:?@ A?o: #<CC8B@?88@BODASTAP(':: Not enough storage, Request IGNORED',/)ATAUTCOVCPK(':: Atom Radii (RE)SET to ', F5.2, ' x Covalent Radii')(':: Atom Radii (RE)SET to van der Waals Radii')??zD(':: No CELL card given, Angstrom data assumed')(':: New Cell', 3F8.4, 3F7.2)?Q98311('Geom/Coord', 8X, '[ ARU ] Dist Angle(s)')(A, ' - ', A, ' [', F9.2, '] =', F6.3, 8F5.0)(3(A, 1X), ' =', F8.3, A)(4(A, 1X), ' =', F8.2, A)(5(A, 1X), ' =', F8.2, A)?CCCB?C@33??̬??\???A=zG?o:(':: ', A, ' added to coordinate list.')101?zDRESI('SFAC', 16(2X, A))('UNIT', 2I5, 14I4)('AFIX', I5)(I3, 7F8.4, 3F4.1)('HFIX', I5, 2X, A)PLUT29?BtB?ARU HFI LAB LABLOMI REN RENA(':: No Substitution: Unsuitable New Label: ', A)('RENAME', 2(1X, A))(':: No Substitution: Unsuitable Old Label: ', A)Rename (NewName/Quit[])(/, 'Rename ', A, ' (NewName/Quit[', A, '])', $)o:@r1?('Multiply Problem with ARU = ', F10.2)?8B?(/'>>> PROBLEM TOO LARGE; INCREASE ARRAY SIZE (NP49) <<<')(/'>>> STACK1 OVERFLOW; INCREASE ARRAY SIZE (NP49) <<<')(/'>>> PROBLEM WITH SHELX-STYLE INPUT <<<')(/' CHECK FVAR-FREE VARIABLES CONSISTENCY !')(/':: Problem Too Large to fit in scratch array (Ignored)' )(/':: Parameter outside acceptable range (ignored)', A)(/':: Too Many FVAR - Parameters') FATAL PROBLEM0h-h0h<.h.hx/h/ha0h????(2A, I2)(':: No Substitution: New Label: ', A, 'for: ', A, 'conflicts with label in list', A)@LOGNAMEroot(6('** S-Abort **'))('>>> System-S will not run for USER=root !!')('>>> System-S runs in X-Windows mode only !!')('>>> No PATH to a SHELXL executable found !!')('>>> No PATH to a PLATON executable found !!') -z > version.logversion.log(15X, I10)(/, 'Spawned PLATON ', I7, ' version differs from that', ' of Spawner', I7, /)shelxsSHSEXExsshelxdSHDEXExmsir97SIREXEsir2004SIR04EXEsir2011SIR11EXEdirdifDIREXESTARTneditEDITORviPSLASERlaser2x ghostviewPSVIEWERgv --orientation=seascape -seascapePWD('>>> No Usable environment variable value for PWD !!')HOME/s/mkdir -F(/, '>>> COMPOUND FILENAME SHOULD BE LOWER CASE !!', /)('UNSUITABLE FILENAME or NAME > 10 CHAR: ', A)NAME > 10 CHARNQACOMPID?@CHIREOFINORORGASIR SIR2SIR9SIZEZERR.compid/rm -r (/, 'Current Directory ', A, ' Removed')00/000/000General Restart in Context (s-version=('CELL ', 6F10.5, /, 'ZERR 1', 6F10.5)('RADN', F10.5)('FACE', 3I5, F10.4)('TEMP', F10.1)('FSUM ', 15A)_diffracted_cos_cstar.xxx(I4, 2I5, 2F9.0, I5)(F8.5,5F9.5)('SIZE', 3F10.3)No HKL-Data Found(/, 'The file ', A, ' not found in current directory', /)cp .res shelx.ins.ins .hkl shelx.hklShelx-data from ('No HKL data found').fcf shelx.fcfmv .xxx .cif shelx.cif Create & Init (s-version=.s.dbfReflection data from Reflection Data from shelx.hklReflection Data from shelx.fcfReflection Data from shelx.cif Files & Initmkdir hklfln -s /dev/null hklf/shelx.hkl('CELL Record Error')('ZERR Record Error').formulamv shelx.ins hklfscale.out CELL (5X, 6F9.0) A (18X, F9.0) B C ALPHA(22X, F9.0) BETA GAMMASHELX.HKL file found. FORMAT = HKLF 4 (y/n[y])SHELX.HKL file found. FORMAT = HKLF 4 (y/n[y])(/, ':: HKLF 3 converted to HKLF 4 type SHELX.HKL file')mv shelx.hkl shelx.hkl3shelx.hkl3(3I4, 2F8.0)mv shelx.hkl hklf('No .doc file found.', /)Start Input Cycle?CB>KTRMX ELTREFSHELXL ANISO ISOANISOZ tm/sg/.newsym.resmv tm/sg/.newsym.res tm/sg/pn/s.restm/sg/.newsym.savmv tm/sg/.newsym.sav tm/sg/pn/newsym.savPHASEREFINEWEIGHTHATS(/, ':: FROM ', A, ' TO ', A)BA@?CELL DIRDIFEXOR FORMULHDIF HFIX SHELXSSPGR Z Specify COMPOUND_ID as 'COMPID name' Where 'name' is the compoundname e.g. s999xDatareduction program HELENA. SHELX(S/L)-style reflection file is setup.Options: NOSCALE or MSM or MSABegin: Get the Unit Cell Data Corresponding to the Input Reflection DatasetThe TRMX keyword allows for pre-transformation of the reflection data before the determination of the Spacegroup from systematic extinctions(Useful for transformation to a subcell e.g. 1 0 0 0 1 0 0 0 0.5)Default: the refln data are analysed for Lattice Centering & Laue symmetryThe SPGR keyword allows explicit space group specification (e.g. SPGR Ia3d) or automatic determination of the probable space group(s) [ = Default].FORMULA * Z specifies the unit-cell content.Specify Molecular Formula (e.g. C10H21Hg1Br2 or a crude approximation C1H2)Get number of Formula units Z in unitcell (E.g. Z 2)Default (RETURN): a reasonable value for Z is suggested.DIRDIF procedure for structure determination of structures containing atoms with Z .gt. 14Alternatives are: SHELXS97/PATT, SHELXS97/TREF, SIR, SHELXDThe EXOR function performs a population and difference Fourier refinement.The procedure should complete the structure and eliminate ghost peaks.Alternatives to expand/complete the model are : EXORS/D and SHELXL ISO 0 .SHELXS86 TREF Direct Methods (followed by EXOR) is used by defaultfor light atom structures (Elem # < 15). Alternatives are the programs SHELXS97 (TREF/PATT), SIR97, SHELXD and ORIENT.The SHELXL function initiates a full-matrix least-squares refinement*** RENAME atoms before HFIX with RENAME ***The HDIF function will pickup H-atoms from the difference Fourier mapAlternative: HFIX H-atoms at calculated positionsHFIX H-atoms at calculated positionsPLUTON - Display ResultSemi-empirical absorption correctionStructure ValidationReport GenerationPLATON/ADP - ORTEP viewEXIT from System-SINVERT Structure in Next SHELXL RefinementMULABS multi-scan Absorption Correction ProcedureADDSYM Test for Missed SymmetryELTREF Refinement of Element TypeS Y S T E M - S?A Crystallographic Shell(C) 1991-2014 A.L.Spek - Version: Type HELP for more (BROWSER) Information about S Instructions on s[] prompt LIST to display current status TREE for Directory and File overview LOG for job-history overview NQA for "No-Questions-Asked" mode RELINK # To relink to a previous context CTRL-L to Refresh Screen EXIT to quit SExternal Softwaresir97 browser@@A('Status = ', A, ' for ', A, 'From tm/sg/pn/ = ', A, ' - ', A, A)ffA( 'WaveLength ', F10.5, 3X, 'Elem', 1X, 2(2X, A), 14(1X, A))xA('Temp(K)', 8X, I6, 3X, 'Form ', 2I4, 14I3)('a ', F8.4, '(', F6.4, ') Unit ', 2I4, 14I3)hA('b ', F8.4, '(', F6.4, ') Cont ', 2I4, 14I3)`A('c ', F8.4, '(', F6.4, ') Faces', I6, 3X, 'Nmeas Nuniq Nobs', 3X, 'Rint ', F5.3, 5X, F5.3)XA('alpha', F8.3, '(', F6.3, ') mu(mm)', F5.2, I8, 2I7, 3X, 'I gt', F5.1, ' * Sigma(I)')90.000( 0.000) 90 ('beta ', F8.3, '(', F6.3, ') d(x)', F7.3, 3X, 'Space Group', A, A, 3X, 'Nref', I6, I10)('gamma', F8.3, '(', F6.3, ') AtVol', F6.1, 3X, 'Nsym', I4, 2X, 'Npar', I5, 3X, 'R', F9.3, ' wR2', F6.3)120.000( 0.000) 120 ('Vol', F12.2, '(', F4.2, ')', ' Z', I10)('Vol', F12.2, '(', F4.2, ')', ' Z', I10, 3X, 'OldW:', F7.4, F7.3, 3X, 'Rec.W:', F7.4, F7.3)('Resid. Dens. Extrema:', 2X, 2F6.2, 2X, ' Mean & Max Shift/Err: ', F5.3, F7.3, ' S', F6.2)tm/sg/addsym/addsym.nsg(5X, A)M/P-SPGR ('THmin,THmax =', 4F5.1)ff@('Hmin, Hmax =', 4I5, 14X, 3I3)A('Kmin, Kmax =', 4I5, 3X, 'TWIN', 7X, 3I3)('Lmin, Lmax =', 4I5, 14X, 3I3)A(60X, A, F7.2, '(', F4.2, ')')Flack-xTwin-x (51X, 'INVERTED')(60X, A, F7.4, '(', F7.4, ')')(' HKLF - TRMX', 9F6.3, 4X, 'Npar', I5)('Size (mm) ', F5.2, ' x', F5.2, ' x', F5.2, 2X, 'Mean(I/sig)', F5.1, 13X, 'BASF', F9.3, '(', F5.3, ')')FlackEQUALHEAVY('Av Abs(E**2-1)', F5.2, 2X, 'PATT TYPE ', A, 2X, 'U =', F6.3)latt/latt.lissh VALIDATION :DataRed AbsCorr Phasing Workup Refine H-Atoms Labels Solv-Dis Transfer(9A)(15X, A, ' Absorption Correction:', ' - Transm. Min. Max = ', 2F6.3)(I3, ' Outliers:MaxH,K,L', 3I3,' Fo^2=',F10.2, ' Fc^2=', F10.2, ' Del/Sig=',F8.2)N.Q.A. - M O D E -- SIT BACK, SEE WHAT HAPPENSpBs[Click on ACCEPT or Hit ENTER Key to accept suggested default shown in [].@ @@@@@ A33A)A8AffFATA33cAff?33??y333??33?ff??ff@ff&@333@33S@EXEC=iA̐ATREFTEXP86SIR20042011PATTYORIENTPHASEXEXOR s.resHFREE RENUCONTOUR s.resISPR(':: INDEX OUT_OF_RANGE')(':: ISPR(', I3, ') Old value =', I8, ' New value =', I8)SPAR(':: SPAR(', I3, ') Old value =', F10.4, ' New value =', F10.4)CPR(':: CPR(', I3, ') Old value =', A , ' New value =', A)IGBLRGBLTWIN CD('s: UNIX-SHELL Command ', A, ' not allowed in s')tm/sg/shelxl/shelxl.lsttm/sg/shelxl/shelxl.lps(1(3(A, 'SPAR[', I3, ']=', F10.4, ',')))IS(1(4(A, 'ISPR[', I3, ']=', I8 , ',')))CP(1(3(A, 'CPR[', I3, ']=', A , ',')))IGRGPAIPFACES('Face ', 3I5, F10.5)PRINTRELINKBROWSELPSTHMXSTLMtm/sg/pn/shelxl.cif _s.cif(/, 'Tentative Result on: ', A)s.res _s.res( ' and: ', A)tm/sg/valid/valid.chk _s.chk( 'Validation Report: ', A)(/, 'Details may be found in: ', A, /)pA?>CGET CELL PARAMETERSCompound = Cell Data from:('Lambda = ', F8.5, ' Ang')(8X, A, 3F8.4, 3F8.3)Cell: Esd:(' PRE - TRMX', 9F6.3)Note: Cell Parameters as retrieved may need modification to better reflect the proper lattice symmetry. (Needed for automatic space group determination)(A, 3F8.4, 3F8.3)Current Cell: Esd:Cell and CellEsd O.K. Y/N[Y](A, ' = [', F8.4, '] ', A)lattrm -r latt('Enter Wavelength [0.71073]: ', A)g5?Cell Data Entry/Verification@`@@@AA@A0APAg5?o:Y??Run XTALxtalxtal.ins('TITL ', A, /, 'CELL ', 6F10.4)('FACE ', 3F5.0, F10.5)('XTAL') xtal.ins('Current Mu =', F8.3, ' mm ^ -1')('Faces : nr h k l d (mm)')(I4, 3I3, F10.4)('MU/FACE [Return = Quit]', A)AL>??Run Platon/ASYMtm/sg/asymtm/asymR -3m1asymln -s -f ../s.hkl asym.hklln -s -f ../s.res asym.ins -l asym.ins > asym.logasym.ins('TITL ', A, /, 'TRMX ', 9F6.2, /, 'CELL ', 7F10.4, /, 'SPGR [', A, ']', /, 'ASYM AVF') asym.ins > asym.logRun Platon/ABSPSIabspabsp.hklln -s ../hklf/shelx.hkl absp.hklabsp.ins('TITL ', A, /, 'CELL ', 7F10.4, /, 'SET DISPLAY OFF', /, 'ABSPSI') -o absp.ins > absp.logabsp.log:: MIN(22X, F8.0):: MAXABSPSI tm/sg/mulabsln -s -f ../../../hklf/shelx.hkl s.hklln -s -f ../s.res s.resmulabs.ins('MULABS', 2F10.3) -o s.res < mulabs.ins > mulabs.logmv s.lis mulabs.lismulabs.logMULABS Run PLATON/MULABS;>8Run PLATON/ABSGAUSS(':: No Crystal Description Available')absgaussabsgauss.hklln -s ../hklf/shelx.hkl absgauss.hklabsgauss.ins('TITL ', A, /, 'CELL ', 3F10.4, 3F10.2)('ABSG', F10.2) absgauss.ins > absgauss.logrm -f ../hklf/shelx.hklln -s ../absgauss/absgauss.hkp ../hklf/shelx.hklRun PLATON/ABSTOMPAabstabst.hklln -s ../hklf/shelx.hkl abst.hklabst.ins('TITL ', A, /, 'CELL ', F10.5, 3F10.4, 3F10.2)('ABST', F10.2) abst.ins > abst.logabst.logRelink to NoAbsCorABSNONE mkdir lattln -s -f ../tm/s.hkl latt.hkllatt.ins('TITL ', A, /, 'CELL', F9.5, 3F8.3, 3F8.2, /, 'SET PAR 441', F10.2, /, 'SET PAR 383', F10.2, /, 'SET IPR 548 1', /, 'SPGR 1') latt.ins > logrm loglatt.trmrm tmln -s 00 tmlatt/latt.parlatt/trmx.lislatt/latt.trm('0', I1)/000/000Create Transformation Directory # tm = tm.newsym.nsgmv .newsym.nsg tmmv .newsym.res tmmv .newsym.sav tmtm/spgrmkdir tm/spgr./tm/spgr/.spgrln -s -f tm/.s.dbf .s.dbftm/sg000tm/spgr/spgr.parrm tm/spgr/spgr.parAnalyse Space Group Extinctionsln -s -f ../s.hkl spgr.hklspgr.ins('TRMX', 9F7.4, 1X, A, A, I3, 1X, A)('CELL ', F8.4, 3F8.3, 3F8.2, /, 'SET IPR 548 1', /, 'SPGR 2', F10.1 ) spgr.ins > logExtinction Statistics for (transformed) Reflection fileffAAAA(5X, 3I2, 1X, A, I4, I6, 2X, A, F8.0, I6, I5, 2(1X, A))('= ', A)(' c')Pn P2/n P21/n :ABCSGNR(4X, 6I5)tm/.newsym.nsg:ABCtm/Candidate Space Groups (defined already by number) # E StdSet :Transf SpGr R(av)% N AbsFreq A/C-Probhiral(I3, 1X, A, 1X, A)('CLICK/ENTER StdSet:Transf, SpGr-name or SPGR number ', '(when defined above)[', I3, ']:', A)(I3, 77X) mkdir tm/Select Space Group # sg = /.save_nrADDSYM mv tm/.newsym.res tm/sg/.newsym.resmv tm/.newsym.sav tm/sg/.newsym.sav?ff>?>F4132 Fdd2 I-42d I41 I4122 I41cd I41md .newsym.resmv .newsym.res tm/.newsym.res('SPGR ', A, ' 1 1 1 -1')?FORM('Enter Formula (e.g. CU1C15H10) [', A, ']:', A)Syntax Error in Formula. Try againC1H2('New Formula:', 16(1X, A))C1H2D sfac.spf('TITL SFAC', /, 'CELL ', F10.5, ' 170.0 10.0 10.0 90.0 90.0 90.0')(A, F10.3, ' 0.0 0.0')('SET IGBL 70 0', /, 'CALC SHELX', /, 'END') sfac.spf > sfac.logsfac_pl.resrm sfac.spfrm sfac.logrm sfac_pl.resrm sfac.lisDefine Formula #<.Z(F10.2)('Density =', F6.3, ' for Z =', I3, A)('Z[', I3, ' ] ', A)Z - Defined??@@ B@L?@@Run Phasetm/sg/exorrm -r exor('ERROR in PHASE SOLUTION STAGE ')Mj{MjMjMjMjMjMjMjMjMjRun SHELXS97SHELXS97Run Stripped SHELXS86/TREFln -s -f ../s.hkl shelxs.hklFMAP(A, 2I5)('TITL ', A, 1X, A, 1X, A, /, 'CELL ', F7.5, 6F10.4)('SFAC ', A, 1X, 5F12.5, ' =', /, 8X, 4F12.5, ' =', /, 8X, 5F12.5)(I9)(A, 1X, A, /, 'OMIT ', I3)('===>> run SHELXS (structure determination)', ' mode = ', 2A, ' OMIT =', I2, A) shelxl.ins shelxs > sjob3.logrm sjob3.logMOLETREF SHELXS97 SHELXS86 ?Run SIR2004Run SIR2011Run SIR97RANDOMRANDOM DEFAULT sir.sir%Window %Nowindow(A, /, '%struc sir', /, '%init', /, '%job ', A, /, '%data', /, 'cell ', 6F10.4, /, 'space ', A)('cont', 11(1X, A, I4))('fosquare', /, 'refl sir.hkl', /, 'format (3i4, 2f8.0)')('%normal', /, '%invar', /, '%phase', /, 'random', /, 'maxtrial ', I10)(/, '===>> run SIR (structure determination)', ' mode = ', A, ' - maxtr = ', I5, /)(/, '===>> run SIR (structure determination)', ' mode = ', A, /)('%continue')s.hklln -s ../s.hkl s.hklsir.hkl sirsir.outends in errorsir.inssir.res('TITL ', A, ' - SIR97')('TITL ', A, ' - SIR2004')('CELL ', F7.5, 6F10.4)('SFAC ', 16(A, 1X))('FVAR', A)rm sir.binsir.pltrm sir.pltSIR ?Run DIRDIF08crysin('CRYSIN DRDF', /, 'TITLE ', /, 'CELL ', 6F10.4, /, 'CELLSD ', 6F10.4, /, 'SPGR ', A)('FORMUL', 11(1X, A, I4))('Z 1', /, 'WAVE ', A, /, 'HKLF 4 1', 9F8.4, /, 'END')drdf.hklln -s ../s.hkl drdf.hklrm -f modelrm -f atmodln -s ../../../.model modelmodelatmodNo Model Found. ORBASE run in ASCII Window ORBASE > df.log 2> df.logdf.logERRORDRDF.resdrdf.res('TITL ', A, ' - DIRDIF ', /, 'CELL ', F7.5, 6F10.4)DIRDIF (7X, I2)?Run SHELXDln -s -f ../s.hkl shelxd.hklshelxd.resrm shelxd.resshelxd.ins('TITL ', A, 1X, A, /, 'CELL ', F7.5, 6F10.4)('FIND', I5, /, 'PLOP', 2I5, /, 'NTRY', I5)('===>> run SHELXD (structure determination)', A) shelxd.ins shelxd > sjob3.log??Run FLIPPERln -s -f ../s.hkl flip.hklflip.ins('FLIP 5 250 2 AUTO')('===>> run FLIPPER (structure determination)', ' mode = ', 2A, A) flip.ins > sjob3.logflip.resFLIPPER ?Run SHELXTln -s -f ../s.hkl shelxt.hklshelxt.ins('===>> run SHELXT (structure determination)') shelxt > sjob3.logshelxt_a.resSHELXT ?tm/sg/shelxl/exor/exorln -s -f ../../setup/s.bin s.binln -s -f ../../s.hkl shelxl.hkl../s.ress.ins('SET IGBL 82', I3, /, 'SET REVERSE')('EXOR', 4F8.2, 4I5, 1X, A ) s.ins ' mv s.res s.reses.rese('L.S. 3')Refine x,y,z,Umv s.res shelxl.ins shelxl > shelxl.logshelxl.rescp s.res ../../s.resrm s.reses_log:: RVAL(8X, 2F10.3, 2I10)Run PLATON/EXOR?Run SIR/EXORStm/sg/shelxl/exors/exors(/, '===>> run exorcise - sir', /)sir.frg('C ', 3F10.4)('fosquare', /, 'refl sir.hkl', /, 'format (3i4, 2f8.0)', /, '%normal', /, '%fourier', / 'fragment sir.frg', /, '%continue')ln -s ../../s.hkl s.hkl('TITL ', A, ' - EXORS', /, 'CELL ', F7.5, 6F10.4)sir ends in error(' See exors/sir.lis, Acknowledge ')('SFAC ', A, 1X, 5F12.5, ' =', /, 8X, 4F12.5, ' =', /, 8X, 5F12.5)('UNIT ', 2I5,14I4)@=??Run DIRDIF/EXORDtm/sg/shelxl/exord/exord(/, '===>> run exorcise - dirdif08', /)atoms('ATOMS drdf')('CRYSIN drdf', /, 'TITLE ', /, 'CELL ', 6F10.4, /, 'CELLSD ', 6F10.4, /, 'SPGR ', A)ln -s ../../s.hkl drdf.hkl PHASEX > df.log 2> df.log('TITL ', A, ' - EXORD', /, 'CELL ', F7.5, 6F10.4)pA??@=?Run ELTREFtm/sg/eltrefB F SIS CLln -s -f ../s.hkl s.hklshelxl.hkl(3I4, A)ln -s -f ../s.hkl shelxl.hklREM shelxl.ins('BLOC 1 -1 ', A)shelxl.logFo > 4sig(F8.0)(6X, F8.0)(I1, ',', I3, ',', I1, 1X, A, 2F10.4)(A, I2)cp shelxl.res ../pn/s.rescp shelxl.lst ../pn/shelxl.lstcp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcfPA@0A>CONFHTABMERGHATS tm/sg/shelxlln -s -f ../s.hkl rm -f diff.lisshelxl_pl.resdiff shelxl_pl.res save.res > diff.lisdiff.lisshelxl_pl.res and s.res differ ! Use shelxl.res (y/n[y]cp shelxl_pl.res s.resFILE s.res EMPTY or INCOMPLETEunknown(A, I5, 6F10.4)('ZERR ', I5, 6F10.4)('SET IGBL 70 0', /, 'CALC SHELX NOSF', /, 'QUIT') shelxl.ins > shelxl.logrm -f shelxl.log('TITL ', A, ' - SHELXL')('WGHT', 2F10.3)omit.hkl('EXTI ', F8.5)('TWIN ', 9I5, /, 'BASF', F10.3)('TWIN', /, 'BASF', F10.4)('BASF', F10.3, /, 'MERG 0')('OMIT -2', F10.2)('TEMP ', F6.0)('SIZE ', 3F10.3)('ACTA', /, 'PLAN', I5, /, 'BOND $H')('FMAP 2', /, 'PLAN', I5, /, 'CONF')('MERG', I5)('CONF', /, 'HTAB')('CGLS ', I5)('L.S. ', I5)('MOVE', 4F8.2)('HKLF', I5, /, 'END')('HKLF', I3, ' 1', 9F8.4, /, 'END')cp shelxl.ins > shelxl.log ** WARNINGABSOLUTEEXTINCTIONSHELXL WARNING:REFINEMENT UNSTABLEBAD AFIXExtiracemicNOT BONDED.res shelxl_pl.res.cif shelxl.cif.fcf shelxl.fcf.lst shelxl.lstrm -f FILE shelxl_pl.res EMPTY or INCOMPLETEL.S. 5(F11.0)(':: DELETE ', A, ' <<<')PERTINENT INFORMATION ON THE CURRENT REFINEMENTPeaks from the difference map may be included (RENAME) in .resQ-Peaks not renamed will be deleted automatically('Click SKIP or Enter nr. of diff_map peaks to be ', 'appended for PLUTON [', I3, '] ', A)cp shelxl_pl.res ../pn/s.rescp shelxl_pl.res save.resshelxl.cifnew.cif_symmetry_space_group_name_H-M_symmetry_space_group_name_H-M '_symmetry_space_group_name_Hall '_exptl_absorpt_correction_type_exptl_absorpt_correction_type analytical_exptl_absorpt_correction_type psi-scanMULA_exptl_absorpt_correction_type multi-scanDELA_exptl_absorpt_correction_type refdelf_exptl_absorpt_correction_type none_computing_structure_solution('_computing_structure_solution',5X, A)_exptl_absorpt_correction_T_min('_exptl_absorpt_correction_T_min', F8.3)_exptl_absorpt_correction_T_max('_exptl_absorpt_correction_T_max', F8.3)rm -f shelxl.cifmv new.cif shelxl.cifcp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcfRun SHELXL/EXEC = VALIDA@33A?@C>L=Run Hdiftm/sg/hdif('TITL ', A, ' - HATOM')H ('L.S. 0', /, 'OMIT -3 ', F10.1, /, 'FMAP 2 ', /, 'PLAN 30 ')shelxl.lstHGHFHE(1X, A, 5X, 3F10.0, F12.0) 1 (9X, 3F8.0, F10.0, 6X, F8.0)(' NR LABEL X', 6X, 'Y', 6X, 'Z POP RHO SOF', ' BONDS(D/NR)')(I3, 1X, A, 3F7.3, F6.3, F7.2, 9F6.3)(47X, 9(2X, A))(A, I3, 4F10.4, ' 10.05')('BLOC -1 H501 > ', A)../pn/s.res(A, ' 2', 3F10.4, ' 11.0 0.05')('Exorcised: ', A, 4F10.4)cp ../pn/s.res shelxl.rescp ../pn/s.res save.res>BI??>??33s?>? #<zDL>Run PLATON/SQUEEZE(/, '>> Automatic PLATON/SQUEEZE procedure', /)tm/sg/squeezesqueeze.hklln -s ../s.hkl squeeze.hklln -s ../s.res squeeze.res -q squeeze.res('Error: File s.res not found in Compound Directory')SQUEEZE Run PLATON/TwinRotMattm/sg/twinrotmatshelxl.fcfln -s ../shelxl/shelxl.fcfln -s ../shelxl/shelxl.cifrm -f shelxl.hkp -M shelxl.cif -L shelxl.cifshelxl.hkpRun PLUTONWGHT 1 0tm/sg/plutonCONT 0SOLIDSTRAW('AFIX 0')('END', /, A)('SET IPR 176 0', /, 'SET IGBL 23 3')('SET RGBL 25 0.5')('JOIN RADII UNIQUE TOLE 0')('JOIN RADII UNIQUE')( A, 1X, A, 1X, A, /, 'OVERLAP ', A, /, 'RADII ATOMS Q 0.1')('LABEL', /, 'SIZE 0 CHAR ', F10.2)('PUT ATOM S')('SET PAR 18 1.0', /, 'SET PAR 13 0.65', /, 'BOX OFF')satom.newQ cp satom.new ../s.resmv satom.new satom.nw? ARun RPLUTOtm/sg/rplutocp ../s.res pluto.datrpluto plutoRun PLATONtm/sg/pn/shelxl.ciftm/sg/pn/s.res tm/sg/platoncp ../ platon.spf platon.spf platon.lpsSOLVtm/sg/solv solv.spf -v solv.spf > solv.log solv.logsolv.lpsNO Residualtm/sg/addsymcp ../s.res addsym.spf -N addsym.spf > a.logaddsym_pl.resREM TRMXaddsym.ntrcp addsym_pl.res ../../../.newsym.rescp addsym.ntr ../../../.newsym.ntraddsym.sav('CPR',I3, A)cp addsym.sav ../../../.newsym.savREM SPGRaddsym.nsgcp addsym.nsg ../../../.newsym.nsgtm/sg/calc calc.spf -c calc.spf calc.lpstm/sg/adp adp.spf -a adp.spf CSDtm/sg/csd csd.spf -b csd.spf cp ../s.res .cp ../s.hkl . -l s.resRun PLATON/CONTOURtm/sg/contourcontour.hklln -s ../s.hkl contour.hklln -s ../s.res contour.resDF -w contour.res -x contour.res -y contour.res -i contour.restm/sg/reportln -s -f ../shelxl/shelxl.cif shelxl.cif -t shelxl.cif > tabl.logrm tabl.logcp ../shelxl/shelxl.cif cp ../shelxl/shelxl.hkl cp ../shelxl/shelxl.fcf cp ../shelxl/shelxl.res mv shelxl.sup -U shelxl.cif > check.logrm check.logmv shelxl_pl.spf .spfmv shelxl.chk (/, 'PLATON NOT AVAILABLE')tm/sg/validln -s -f ../pn/shelxl.cif valid.cifln -s -f ../pn/shelxl.fcf valid.fcf -U valid.cif > valid.log tm/sg/valid/valid.logEntry(32X, A)?L=? #<.txt('XRay Structure Determination of ', A, /)(A, 5X, 'References',/)(/, 5X, 'Altomare, A., Cascarano, G., Giacovazzo,C. & Guagliardi, A.', /, '(1993). J. Appl. Cryst. 26, 343-350.')(/, 5X, 'Boer,J.L. de & Duisenberg,A.J.M.(1984). Acta Cryst. A40,C-410.')(/, 5X, 'Bondi,A.(1964). J. Phys. Chem. 68, 441-451.')(/, 5X, 'Cremer,D. & Pople,J.A.(1975).J.Am.Chem.Soc. 97,1354-1358.')(/, 5X, 'Domenicano, A., Vaciago, A. & Coulson, C.A. (1975). Acta',/, 8X, 'Cryst. B31, 221-234.')(/, 5X, 'Duax, W.L., Weeks, C.M. & Rohrer, D.C. (1976). Topics in',/, 8X, 'Stereochemistry,Vol.9, edited by N.L.Allinger & E.L.Eliel,'/ 8X, 'pp.271-383. New York:John Wiley.')(/, 5X, 'Johnson,C.K.(1965). ORTEP. Report ORNL-3794. Oak Ridge',/, 8X, 'National Laboratory, Tennessee.')(/, 5X, 'Le Page,Y.(1982). J.Appl.Cryst. 15, 255-259.')(/, 5X, 'Sheldrick, G.M.(1976). SHELX-76. A Program for Crystal',/, 8X, 'Structure Determination, Univ. of Cambridge, England.')(/, 5X, 'Sheldrick, G.M.(1986). SHELXS-86. A program for Crystal',/, 8X, 'Structure Determination, Univ. of Gottingen, FRG.')(/, 5X, 'Spek, A.L.(1990), Acta Cryst., A46, C34.')(/, 5X, 'Spek, A.L.(1988). J.Appl.Cryst. 21, 578-579.')hklf/shelx.hklTWIN-LAWSA@(I3, ' : ', 9I5)Enter Twin matrix (9 components) or #[0]ff?33? @@@?L=('Elem ', 2(2X, A), 14(1X, A))('Form ', 2I4, 14I3)('Unit ', 2I4, 14I3)('Cont ', 2I4, 14I3)StrDetStage DETAILS SpaceGroup Z AbsCorrMetd PhasingMetd Add H-Atoms Add H-Atoms HDIFAdd H-Atoms HFIX R wR2 S(F5.3, F6.3, F5.2)Iso Refin Aniso Refin H-AtomRefin WeightRefin Valid-Alert@L=@@@?L@ff???du -s . > du.lisdu.lisrm du.listree.lis('Directory Structure for : ', A, ' - Disk Use = ', F6.2, ' Mb', /, 80('='))ls -al | sort -r -k 1,2 > tree.ls0tree.ls0rm tree.ls0. .. tree01(A, '/')ls -al | sort -r -k 1,2 > tree.ls1tree.ls1rm tree.ls1(' I-- ', A)(' I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls2tree.ls2rm tree.ls2(6X, 'I-- ', A)(6X, 'I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls3tree.ls3rm tree.ls3(11X, 'I-- ', A)(11X, 'I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls4tree.ls4rm tree.ls4(16X, 'I-- ', A)->torm tree.lisD??s.logLog Date tm/sg/pn ActionAPPEND(A, 1X, A, ' : ', A)??LISTING OF CURRENT s.res CONTENTS??ls -l s.log > lsl.lislsl.lis s.logrm lsl.lisls -l > rm pwd > (A, ' Resolves to File: ', A)laser s.log (y/n[n])laser s.logtm/spgr/.spgrDEFAULTpAhklf/.patt(4X, I3)tm/sg/setup('SFAC ', 17(1X, A))rm ../pn/s.resmv s.res ../pn('SETUP ', I5, 1X, 2A)s.binrm s.binhklf3.hklrm hklf3.hkl s.ins > setup.lis' s.hkpmv s.hkp hklf3.hklsetup.lisRejected(2I5)(I7)Unique(I5, 23X, F8.0)IHMINIKMINILMINTHMIN(2F5.1)Aver (2F5.2)EstimatedPATT E: UnkPATTERSONpatt.lis('PATT', I3)Setup s.bin?(I3.3)tm/sg/.save_nrtm/sg/pn/.s.dbf touch /s.restm/sg/pnln -s tm/sg/poNew save-link pn = Createdln -s ../../../hklf/shelx.hkl tm/sg/pn/s.hklabsp/absp.hkp ln -s ../mulabs/s.hkp abst/abst.hkp ln -s ../delabs/delabs.hkp ln -s ../squeeze/squeeze.hkp tm/sg/twinrotmat/shelxl.hkpln -s ../twinrotmat/shelxl.hkp tm/sg/po/s.rescp tm/sg/po/s.res tm/sg/pn/s.resrm -f tm/sg/pn/s.resln -s /dev/null tm/sg/pn/s.resOl١l8l{l١lkllll(':: Cannot do CHANGEDIR', /)(' ?? Cannot find any SHELX or CAD4 data for: ', A, ' in known depositories', /)(/, 3X, 'No .s.dbf or shelx.hkl present;', ' List Files in Dir:', /, 80('-'), /)ls -l | moreipl.spf('CALC GEOM NOMOVE', /, 'QUIT') ipl.spf > ipl.logrm ipl.spfrm ipl.logipl.lisrm ipl.lisrm ipl_pl.spfMol.Wt('Error - SFAC-Element ', A, ' Not in Formula') Weightmu(?Mean shift(F8.0, 13X, F8.0)Max.before cycle(35X, I7)Reflections read33AUnique reflectionsffA R(int) =A(9X, F6.0) =< h(1X, 3(I3, 8X, I3, 5X), 13X, F8.2)yAfor all(5X, F8.0, 4X, I7)GooF = S =(6X, F8.0, 13X, F8.0)LAffVAWeight33CARecommended(20X, F9.0, 11X, F8.0)parameters(34X, I6)(6X, 2F12.0)h k('OMIT ', A)(I6, 2I4, 2F14.2)Highest peak(13X, F8.2)Deepest hole̬@ExtinctionImplement Proposed Extinction Refinement (y/n[y] may be splittm/sg/shelxl/shelxl.cifs.cifdata_shelxlmv s.cif tm/sg/shelxl/shelxl.res@)\=>L=@@A?ff@?@?BACKRelink to : ?.faces('MU', F10.2)('FACE', 3F5.0, F8.5)mkdir 00ln -s tm/s.res s.resln -s tm/s.hkl s.hklln -s tm/.s.dbf .s.dbfmkdir tm/000ln -s 000 tm/sgln -s sg/s.res tm/s.resln -s sg/s.hkl tm/s.hklln -s sg/.s.dbf tm/.s.dbfmkdir tm/sg/000ln -s 000 tm/sg/poln -s 000 tm/sg/pnln -s pn/.s.dbf tm/sg/.s.dbfln -s pn/s.res tm/sg/s.resln -s pn/s.hkl tm/sg/s.hklmkdir tm/sg/setupln -s ../../../absp/absp.hkp tm/sg/pn/s.hklln -s ../../../hklf/shelx.hkl tm/sg/pn/s.hklln -s ../pn/s.hkl tm/sg/setup/s.hklPRUNE S-DIRECTORY STRUCTUREDirectory = Remove (y/n[n])('Current Directory ', A, ' Removed') @.lis2Laser Listing FilesBrowse Listing FilesEnter #[0]lps.lpsrm lps.lps?@?Browse PostScript Plots?@?tm/sg/renumcp ../s.res renum.ins -R renum.ins > renum.logcp renum_pl.res sort.ins -g sort.ins > sort.logcp sort_pl.res ../s.ressort_pl.rescp s.res ../s.resRun PLATON/RENUMls -ld > .exist 2> .error.errorls:.existrm -f .error/bin/usr/sbin/unlink OSTYPEosf1(/, 'Line Ignored :', A, /)(/, 'General Space Group Symmetry Handler - Version:', ' 15-Apr-2002', //, 'Note: only a subset may be accessible', //, 'There are Five Groups of Instructions:', /, 'A - Symmetry Specification with ,,', /, 'B - Symmetry List Options with and ', /, 'C - Actual Transformations with and ', /, 'D - Output of R and T Matrices with ', /, 'E - Miscellaneous ', //, ' - Symmetry may be Specified as , P21.CAB, etc.' /,' - Contains

and ', / ' - e.g. < 1/2-X,1/2+Y,1/2-Z>', /, ' - Gives a Listing of the Symmetry in X,Y,Z', / ' - Gives a Listing of the Symmetry in H,K,L', /, ' - Specify Three Fractional Coordinates; The', /, 9X, 'Program Generates Symm. Related Positions', /, ' - as but with Patterson Symmetry', /, ' - Specify H,K,L ; The Program Generates the', /, 9X, 'Symm. Related Set. Specification of a Phase', /, 9X, 'as a Fourth Item Gives Phase Values as Well')('====>> Continue with <<====')(' - Specify Symmetry Number ; The Matrices R '/ ' and T are Returned in Array X(1:12)'/, ' - Specify Coded Symmetry Operation in X(1:9),',/ ' Result: Symmetry Number + Unit Translations',/, ' - S1,TX1,TY1,TZ1,S2,TX2,TY2,TZ2',/, ' RESULT: S3,TX3,TY3,TZ3',/, ' - S1,TX1,TY1,TZ1 ; RESULT: S2,TX2,TY2,TZ2',/, ' - T11,T12,..,T33,(S1,S2,S3) : Cell Transform+Shift',/, ' - X, Y, Z (Fract. TOL);Output Site Symm Nr in X(12)',/, ' or Terminates the Program',/)(/'Remarks:'/'1 - A Card Initialises the Number', ' of Known'/4X,'Symmetry Operations to 1: X,Y,Z'/'2 - A Card is Interpreted as a Generator, so-'/4X,'that at ', 'most 4 Cards are Needed'/'3 - The Program Contains ' , 'data for all Standard Space'/4X, 'Group Symbols (Including', ' Some Non-Standard Settings)',/, '4 - The Sub-word Together with ,', /14X,'or Together with ,', /4X,'Generates/Applies the Corresponding Symmetries'/)(/, 4X, 'Space Group Names Known to the Program', //)(6(1X, A))(/, 'Nonstandard Settings with Cell Transformations', ' (see Internat. Tables, Vol A)', /, 46('='), /, 6(A4, 7X), /, 66('-'))(6(1X, A, 1X))ABC o mmmmmCmqmmmmmmRmmmmmmmm)mBm^mwmQmgmm2@A@(/, 'E: SYMM TRANSLATION n/a:', 3F8.3)@A?=fff?(':: Transformation to Reverse Setting not Allowed', /, ' Use (1 -1 0 0 1 -1 1 1 1) for rR to hR.', /)(':: Transformation Matrix with Determinant =', F6.3, //, 3(3F10.3, /))??=(':: Unknown LATTICE Type:', A)A('nsl = 0 in SG05')('NS .LT. 1 ERROR IN (SGSM)', /, 'NSL, NSYMP, NS0, NS, ISW =', 5I10, /)('SGSM Problem:NS0,NS1,NS2,IINV = ', 4I10, 'NS2 < 1 OR NS2 > 4')('E: SPGR-Problem', 6I5, /)(':: Problem in SG07 - ERR = 12')(':: Attempt to generate more than 48 ''non-LATT'' ', 'operations', /, ' ** Please check symmetry operations' , /, ' ** No additional operations accepted!')(':: (Transformation to) Obverse Setting Not Allowed.')C@A??('Error at Label 20 in routine SGSM/SG11')??Ac('Space Group H-M: ', 2A, 21X, 'Laue:', A, /, 'Space Group Hall: ', A, 16X, '[Schoenflies: ', A, ']', /, 'Lattice Type: ', A, ', ', A, 'entric, ', A, ', Multiplicity: ', I3, '(', I2, '), No:', I4, /)('Shifted Inversion Centre at (', F6.3, ',', F6.3, ',', F6.3, ')', /)(A, ' - See P.G. Jones, Acta Cryst. ', '(1986), A42, 57.', /)CHIRAL ACHIRAL(2X, 'Nr', 12X, '***** Symmetry Operation(s) *****', /)(2X, 'Nr', 7X, 'Patterson/Laue Symmetry Operation', /),- -?@A:1 :2 :3 :A :B :C :N ('SPGR ', A, '.', A, 61X)(//, ':: Space Group Symbol not Known ', //, ':: No GENERATORS for this non-standard Space Group ', A, ' available ...', //, ':: Please supply generators explicitly with LATT/SYMM', ' instructions.', /)??@AB??SAVESYMM(9F5.2, 3F10.5)(/, ':: Error in SYMM line syntax !!, ', /, ':: Line ignored: ', A, /)@A? #< A?-1-1):1(':: Origin shift not compatible with inversion on 0,0,0')(':: Cannot Transform Lattice: ', A)?@A?='7w?w75=.?r1?'7'7r1?'7????B'7?-DT!@?}&?GEN033 exceeding maximum iterations.?r1?'7r1?'7IN RANDOMr1?'7- `P= A`P=? #<3?½| A?CELL VOLUME COMPLEX!!?@G?@HCIC? #<50 CYCLES OF JACOBI ROTATIONS SHOULD NEVER BE NECESSARY.?Y@@@?@@ B@@|BpAA`A gCBB0Ap@CC CCPAE;E2D@zCBBBA``B???L>B? 0.0000 0.0000- 0 1.0000 1.0000- 1-1.0000 -1.0000- -1B@@@@@75_p0?w+2?(/, '** ^C Ignored - s[default]', $)EOF ? A1234567890 /,+-xyz[]XYZ,+ A?̽=?('%!PS-Adobe-2.0', /,'%%Creator: PLATON - A.L.Spek', /, '%%BoundingBox: 0 0 612 792', /, '%%Pages:', I6, /, '%%PageOrder: Ascend', /, '%%EndComments', /, '%%BeginSetup', /, ' /FONT (Courier) cvn def', /, ' /FONT_SIZE 9.000000 def', /, ' /XLMARGIN 25 def', /, ' /XRMARGIN 10 def', /, ' /YPAGE 612 def', /, ' /XPAGE 792 def', /, ' /YTMARGIN 30 def', /, ' /YBMARGIN 10 def', /, ' /PAGENUM 1 def', /, ' /bd {bind def} bind def', /, ' /m {moveto} bd ', /, ' /gs {gsave} bd', /, ' /gr {grestore} bd', ' /tr {translate} bd', /, ' /rt {rotate} bd', /, ' /PAGES_PER_SHEET 1 def')( ' /sp {/SAVEOBJ save def gs 0 XPAGE tr -90 rt } bd', /, ' /np { gr showpage SAVEOBJ restore sp bp} bd', /, ' FONT findfont FONT_SIZE scalefont setfont', /, ' /FONT_UPPER currentfont', /, ' /FontBBox get 3 get 0 exch currentfont', /, ' /FontMatrix get transform exch pop def', /, ' /FONT_LOWER currentfont', /, ' /FontBBox get 1 get 0 exch currentfont', /, ' /FontMatrix get transform exch pop def', /, ' /FONT_HT FONT_UPPER FONT_LOWER sub def', /, ' FONT_HT 0 eq {/FONT_HT FONT_SIZE def } if', /, ' /FONT_MOVE FONT_SIZE FONT_HT gt {FONT_SIZE def}', ' {FONT_HT def} ifelse', /, ' /FONT_TOL FONT_HT YBMARGIN add def', /, ' /bp { XLMARGIN YPAGE YTMARGIN sub FONT_UPPER sub m } bd', /, ' /s { show currentpoint exch pop dup FONT_TOL', ' gt {FONT_MOVE sub XLMARGIN exch m} {np} ifelse} bd', /, '%%EndSetup', /, 'sp', /, 'bp')('np', /, '%%EOF')(1X, A)('np')('%%Page:', 2I7)('(', A, ')s')?P>95P<5 ?>'7r?????o:??('W: ENDFILE PROBLEM FOR UNIT ', I5)('W: REWIND PROBLEM FOR UNIT ', I5)@@@??@@p@>A@RBBpACgAA@>@BBRAC@lCXD@CADlElF@Dl"F @sGTUUIBBXBA>C DXC/El"DF/FlDGG@HGpwIppI B@ ABpwK @A@ A?BC@lD@lEA@-B @;C@lBČD@BEl"EFHEI?@@??PERT! @?t =?@??\>H>??=Max=Mid=MinVertical: Experimental Data, Horizontal: Theoretical DataHalf-Normal Probability PlotNormal Probability PlotStudent-t Probability Plot(S.C.Abrahams and E.T.Keve (1971). Acta Cryst. A27, 157-165.)('Sample Size =', I10)('CC =', F10.4)('Est. Intercept =', F10.4)('Est. Slope =', F10.4)(5(9X, F16.3))(F15.3)`@`@@?> BB?r1?'7(/, A, $)(/, 'STOP: ', A, /)?o:???9B.?$@('The hypergeometric series is divergent')('Warning! check the accuracy')?V瞯@? > þ?z7?(F7.0,'(',I1,')')r1?'7('** Problem with REWIND on UNIT', I4)(' Too few points, funct=y(1)')?.exePATH(/, ':: Window Size (Re)Set to : ', F4.2, /)(/, 'The graphics drivers provide for 2 types of graphics output:'/ ' DISPLAY - Interactive graphics output on the Display'/ ' META - A Meta-disk-file with graphics instructions.'// 'The (ON/OFF) status of a graphics medium is managed with', ' instructions of the', /, 'type: SET DISPLAY ON ', 'and SET META ON etc.', //, 'The kind of code', ' that is generated for the various media may be:')(' DISPLAY : ', 7(A, ', '), /, 12X, 7(A, ', '))(' META : ', 7(A, ', '), /, 12X, 7(A, ', '))(/, 'Type to change the current Display code :', ' e.g. SET DISPLAY X11,', /, 'Similarly the current Metafile code may be set.', /)(':: UNKNOWN DRIVER REQUEST (IGNORED)! :', A, A)(':: UNKNOWN MEDIUM REQUEST (IGNORED)! :', I3, A)(/, ':: Meta-Plotfile on File ', A, '.', A, /, 26X, I6, ' Vector(s),', I6, ' Plot(s)')offon (/, 'Current Graphics Settings: Online Display >> ', A, '; DISPLAY ', ' CODE = ', A)('===(See HELP GRAPHICS)===: Meta File >> ', A, '; META FILE CODE = ', A, /)y?zD('Should META-file remain opened for this plot?', '(A/Y/N[Y])', $)('%!PS-Adobe-1.0', /, '%%Creator GGIP - A.L.Spek', /, '%%BoundingBox: 0 0 612 792', /, '%%EndComments', /, '/m {moveto} def /l {lineto} def /c {setrgbcolor} def ', '/p {showpage} def', /, '/w {setlinewidth} def /s {stroke} def /n {newpath} def', ' /r {rlineto} def', /, '%%Page: 1 1')('%%Page:', 2I5)(' 0.1 0.1 scale n 1 setlinecap', 2I5, ' translate ', I4, ' rotate')('AF;')('IN;SP', I5,';') #<(/, ':: PLOTTING INTERRUPTED!!', /)??(6(2I5, 1X, A1))(I3, ' w s n ')('1.0 1.0 1.0 c')('0.0 0.0 0.0 c')('1.0 0.0 0.0 c')('0.0 1.0 0.0 c')('0.0 0.0 1.0 c')('1.0 1.0 0.0 c')('0.8 0.2 0.2 c')('0.31 0.18 0.31 c')('0.65 0.16 0.16 c')('PU;SP',I5,';')('>> LU98-NOT OPEN YET !!')(I3, ' w s n')('PU;PA',I5,',',I5,';')('PD;PA',I5,',',I5,';')o:?(6(2I5,1X,A1))(I3,' w s p')('PU;SP 0;'/'AF;')('%%Pages:', I5, /, '%%EOF')(/, ':: Meta-plotfile on File ', A, '.', A, /, ':: # Plot(s) =', I5, ', # Vector(s) =', I8, /)6<@X-WIN Wrong version of xdrvr.c(%d) linked (%d required) :: X-GGIP: cannot connect to X server %s :: DisplayWidth = %d, DisplayHeight = %d, DisplayDepth = %d 9X15MenuActiveExitINSTRUCTION INPUT via KEYBOARD or LEFT-MOUSE-CLICKS (HELP with RIGHT CLICKS)>> WORKING 1Error: Unknown function call in xwin_ : IND= %d A@@BlackWhiteRedGreenBlueYellowOrangeVioletBrownPinkMagentaCyanGoldNavyBlueGreyLime GreenXwin: color %s not in database Could not even find suitable replacement color! 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=BA).39 !"#$   ""PABCFIRDqDq(RLFqFqyRLHqHq1RLJqJqRLLqLq:RLNqNqpRLPqPqCRLRqRqRLTqTqLRLVqVqRLXqXqgRLZqZqRL\q\q^RL^q^qRL`q`qURLbqbqRL(I) (II) (III) (IV) (V) (VI) (VII) (VIII)(IX) ooLppLTqTqLXqXqL\q\qL`q`qLdqdq7Lhqhq7LTqTqMYqYqNN^q^qNNcqcqgNhqhq}Nmqmq5NNrqrq(M.Op.OpN{p{p(M$ p$ pMvqvqCMzqzq(MC?2U?Ǻ?i??? ? @ @ppNooNppNqqNqq(NqqNqqهN~sp~spFNqqNppNqqNqqZNqq7NqqUNqqNSOppSO$ p$ pSOxpxpSOqqSOvqvqSOspsp SOxpxpSOO8q8qPO>q>qPODqDqOJqJqOPqPq|OVqVq|OspspwO\q\qObqbqOhqhqOypypOnqnqO==============================================================SQUEEZE produces and analyzes a phase enhanced difference map using the files name.res & name.hkl. Density found in solvent accessible voids is back-fourier transformed into A(solv) & B(solv) contributions to F(calc) to be used for subsequent L.S. refinement. No model refinement is done by PLATON/SQUEEZE==============================================================HOW TO PROCEED with L.S. refinement after running SQUEEZE: ==============================================================SHELXL201n: Continue refinement in the presence of the three files name_sq.ins, name_sq.hkl & name_sq.fab Additional info on name_sq.sqf , name_sq.sqz & name_sq.lis ==============================================================Citation: Spek, A.L. (2015). Acta Cryst. C71, (in preparation)==============================================================SHELXL97 (Deprecated): Refine in the presence of the files name_sqd.ins, name_sqd.hkl, name_sqd.sqz & name_sqd.sqf: -The file name_sqd.hkl contains solvent free reflection data. (Original I(obs), A(solv) and B(solv) are beyond column 80) -Use this name_sqd.hkl file to continue (SHELXL97) refinement with the solvent free name_sqd.ins. (A copy of the original name.res file). -After SHELXL(97) L.S.-convergence, run PLATON again with the instruction 'CALC FCF-SQ' using the new name_sqd.ins and name_sqd.hkl files in order to produce a proper final FoFc-CIF on a file named name_sqd_pl.fcf. -The name_sqd.sqf file produced by PLATON (detailing the SQUEEZE results) is appended to name_sqd.cif (created by SHELXL(97)) to generate a final name_sqd_pl.cif file. -Optionally inspect the improved peak list on name_sqd.sqz. p&rp&rASv&rv&rlS|&r|&r{S&r&rAS&r&rAS&r&rAS&r&rAS0123456789.-+XYZ,=/ @`@ @@??33?ff??̌??fff?L?pWANpANppWHNpHNp^pWMNpMNp.pWONpONp>pWTNpTNpNpWANpANpZTXCNpCNpTXHNpHNp~TXMNpMNpcTXONpONplTXTNpTNpuTXnYoodYppiYhrhrHYlrlrYprprYxpxp YtrtrYxrxr7Y|r|r&Y??@@@@@@@AA A?ͯ>LOx>D={<'f=< ;hc;B;>:߆:D:pp5$Zpp0$ZrrbVZrrWZrrWZrr XZ,up,uplSZrrqXZrrvXZrrQZrr*UZrrRQZrrmQZrrbVZrrlXZrrVZrrWZrrFWZoou[oobu[oowu[oou[?T%?T%?r? 0> 0>h=??u>Z>??4?>X9>o>?~j>??>4?X9>o>?~j>???4?V ??>>T>??u>Z>BTCESHBB BB CR TC TC C B S S CC CC TCCBC BC TBC?J >Nb?1,>D> ?S>?>>>=->?J > ?1,>7A>?Hz>?->?O>)\>#??{?q= ??S>>??5^>?}???rH??>?M>?C>{>>?F=}>n>z>Zd;>??BB TBB BC TBC CC TCC BC" TBC"B CC" TB TCC"C CB TC TCB ETB TBC TCBSS TSH T +s+sH;]+s+sH;]+s+sH;]+s+sH;]+s+sH;]+s+sM;]+s+sM;]+s+sM;]+s+sM;]+s+sR;]+s+sW;]+s+sW;]+s+sW;]+s+s\;]+s+s\;]+s+s\;]+s+s\;]????????G???33??33??ff?33???33? 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0.40pAc3Br-1 2.75 0.40pAg1O -2 1.8420.37aAg1O -2 1.8050.37bAg1S -2 2.1190.37aAg1F -1 1.80 0.37bAg1Cl-1 2.09 0.37bAg2F -1 1.79 0.37eAg3F -1 1.83 0.37eAg9Br-1 2.22 0.37bAg9I -1 2.38 0.37bAg9Se-2 2.26 0.37bAg9Te-2 2.51 0.37bAg9N -3 1.85 0.37bAg9P -3 2.22 0.37bAg9As-3 2.30 0.37bAg9H -1 1.50 0.37bAl3O -2 1.6200.37eAl3O -2 1.6440.38oAl3S -2 2.21 0.37eAl3S -2 2.13 0.37bAl3Se-2 2.27 0.37bAl3Te-2 2.48 0.37bAl3F -1 1.5450.37aAl3Cl-1 2.0320.37aAl3Br-1 2.20 0.37bAl3I -1 2.41 0.37bAl3N -3 1.79 0.37bAl3P -3 2.24 0.37bAl3As-3 2.30 0.37bAl3H -1 1.45 0.37bAm3O -2 2.11 0.37bAm3O -2 2.13 0.35pAm3F -1 2.00 0.37bAm3F -1 1.98 0.40pAm3Cl-1 2.48 0.37bAm3Cl-1 2.45 0.40pAm3Br-1 2.59 0.40pAm4O -2 2.08 0.37pAm4O -2 2.12 0.37eAm4F -1 1.96 0.40pAm5O -2 2.07 0.35pAm5F -1 1.95 0.40pAm6O -2 2.05 0.35pAm6F -1 1.95 0.40pAm5O -2 2.12 0.37eAs2S -2 2.24 0.37eAs2Se-2 2.38 0.37eAs3O -2 1.7890.37aAs3S -2 2.2720.37aAs3Se-2 2.40 0.37eAs3Te-2 2.65 0.37eAs3F -1 1.70 0.37bAs3Cl-1 2.16 0.37bAs3Br-1 2.35 0.37eAs3I -1 2.58 0.37eAs3C -4 1.93 0.37bAs5O -2 1.7670.37aAs5S -2 2.28 0.37eAs5F -1 1.6200.37aAs5Cl-2 2.14 0.37bAu1Cl-1 2.02 0.37eAu1I -1 2.35 0.37eAu3O -2 1.89 0.37eAu3O -2 1.8330.37bAu3S -2 2.39 0.35eAu3F -1 1.89 0.37eAu3F -1 1.81 0.37bAu3Cl-1 2.17 0.37bAu3Br-1 2.32 0.37eAu3I -1 2.54 0.37eAu3N -3 1.94 0.35eAu5F -1 1.80 0.37eAu9S -2 2.03 0.37bAu9Se-2 2.18 0.37bAu9Te-2 2.41 0.37bAu9Br-1 2.12 0.37bAu9I -1 2.34 0.37bAu9N -3 1.72 0.37bAu9P -3 2.14 0.37bAu9As-3 2.22 0.37bAu9H -1 1.37 0.37bB 3O -2 1.3710.37aB 3S -2 1.77 0.37eB 3S -2 1.82 0.37bB 3Se-2 1.95 0.37bB 3Te-2 2.20 0.37bB 3F -1 1.2810.37aB 3F -1 1.31 0.37bB 3Cl-1 1.74 0.37bB 3Br-1 1.88 0.37bB 3I -1 2.10 0.37bB 3N -3 1.47 0.37bB 3P -3 1.88 0.37bB 3As-3 1.97 0.37bB 3H -1 1.14 0.37bB 3B 3 1.4020.37eBa2O -2 2.2850.37aBa2S -2 2.7690.37aBa2Se-2 2.88 0.37bBa2Te-2 3.08 0.37bBa2F -1 2.1880.37aBa2Cl-1 2.69 0.37bBa2Br-1 2.88 0.37bBa2I -1 3.13 0.37bBa2N -3 2.47 0.37bBa2P -3 2.88 0.37bBa2As-3 2.96 0.37bBa2H -1 2.22 0.37bBe2O -2 1.3810.37aBe2S -2 1.83 0.37bBe2Se-2 1.97 0.37bBe2Te-2 2.21 0.37bBe2F -1 1.2810.37aBe2Cl-1 1.76 0.37bBe2Br-1 1.90 0.37bBe2I -1 2.10 0.37bBe2N -3 1.50 0.37bBe2P -3 1.95 0.37bBe2As-3 2.00 0.37bBe2H -1 1.11 0.37bBi3O -2 2.0940.37aBi3S -2 2.5700.37aBi2Se-2 2.70 0.35eBi3F -1 1.99 0.37bBi3Cl-1 2.48 0.37bBi3Cl-1 2.40 0.37eBi3Br-1 2.59 0.37eBi3I -1 2.82 0.37eBi3N -3 2.02 0.35eBi5O -2 2.06 0.37bBi5F -1 1.97 0.37bBi5Cl-1 2.44 0.37bBi9Br-1 2.62 0.37bBi9I -1 2.84 0.37bBi9S -2 2.55 0.37bBi9Se-2 2.72 0.37bBi9Te-2 2.87 0.37bBi9N -3 2.24 0.37bBi9P -3 2.63 0.37bBi9As-3 2.72 0.37bBi9H -1 1.97 0.37bBk3O -2 2.08 0.37bBk3O -2 2.10 0.35pBk3F -1 1.96 0.37bBk3F -1 1.95 0.40pBk3Cl-1 2.35 0.37eBk3Cl-1 2.46 0.37bBk3Cl-1 2.42 0.40pBk3Br-1 2.56 0.40pBk4O -2 2.07 0.35pBk4F -1 1.93 0.40pBr3O -2 1.90 0.37eBr3F -1 1.75 0.37eBr5O -2 1.84 0.37eBr5F -1 1.76 0.37eBr7O -2 1.81 0.37bBr7F -1 1.72 0.37bBr7Cl-1 2.19 0.37bC 2O -2 1.3660.37eC 2Cl-1 1.4100.37eC 4O -2 1.3900.37aC 4O -2 1.40 0.26oC 4C 4 1.54 0.37eC 4S -2 1.80 0.37eC 4F -1 1.32 0.37bC 4F -1 1.41 0.37eC 4Cl-1 1.76 0.37bC 4Br-1 1.91 0.37eC 4N -3 1.4420.37aC 9Se-2 1.97 0.37bC 9I -1 2.12 0.37bC 9Br-1 1.90 0.37bC 9S -2 1.82 0.37bC 9Te-2 2.21 0.37bC 9N -3 1.47 0.37bC 9P -3 1.89 0.37bC 9As-3 1.99 0.37bC 9H -1 1.10 0.37bCa2O -2 1.9670.37aCa2O -2 1.8960.41oCa2S -2 2.45 0.37bCa2Se-2 2.56 0.37bCa2Te-2 2.76 0.37bCa2F -1 1.8420.37aCa2Cl-1 2.37 0.37bCa2Br-1 2.5070.37eCa2Br-1 2.49 0.37bCa2I -1 2.72 0.37bCa2N -3 2.14 0.37bCa2P -3 2.55 0.37bCa2As-3 2.62 0.37bCa2H -1 1.83 0.37bCd2O -2 1.9040.37aCd2S -2 2.3040.37aCd2Se-2 2.40 0.37bCd2Te-2 2.59 0.37bCd2F -1 1.8110.37bCd2Cl-1 2.2120.37aCd2Cl-1 2.23 0.37bCd2Br-1 2.35 0.37bCd2I -1 2.57 0.37bCd2I -1 2.60 0.37eCd2N -3 1.96 0.37bCd2P -3 2.34 0.37bCd2As-3 2.43 0.37bCd2H -1 1.66 0.37bCe3O -2 2.1510.37bCe3O -2 2.1210.37aCe3O -2 2.1160.37aCe3S -2 2.65 0.37eCe3F -1 2.0360.37bCe3F -1 2.00 0.40pCe3Cl-1 2.52 0.37bCe3Cl-1 2.49 0.40pCe3Br-1 2.65 0.35eCe3Br-1 2.65 0.40pCe3I -1 2.87 0.40pCe4O -2 2.0280.37bCe4O -2 2.0680.37aCe4S -2 2.65 0.35eCe4F -1 1.9950.37bCe4F -1 1.97 0.40pCe9Cl-1 2.41 0.37bCe9Br-1 2.69 0.37bCe9I -1 2.92 0.37bCe9S -2 2.62 0.37bCe9Se-2 2.74 0.37bCe9Te-2 2.92 0.37bCe9N -3 2.34 0.37bCe9P -3 2.70 0.37bCe9As-3 2.78 0.37bCe9H -1 2.04 0.37bCf3O -2 2.07 0.37bCf3F -1 1.95 0.37bCf3F -1 1.94 0.40pCf3Cl-1 2.45 0.37bCf3Cl-1 2.41 0.40pCf3Br-1 2.55 0.40pCf4O -2 2.06 0.35pCf4F -1 1.92 0.40pCl3O -2 1.71 0.37eCl3F -1 1.69 0.37eCl5O -2 1.67 0.37eCl7O -2 1.6320.37aCl7F -1 1.55 0.37bCl7Cl-1 2.00 0.37bCf3Cl-1 2.45 0.37bCm3O -2 2.23 0.37bCm3O -2 2.12 0.35pCm3F -1 2.12 0.37bCm3F -1 1.96 0.40pCm3Cl-1 2.62 0.37bCm3Cl-1 2.44 0.40pCm4O -2 2.08 0.35pCm4F -1 1.94 0.40pCo1H -1 1.0000.35eCo2O -2 1.6920.37aCo2O -2 1.6850.37iCo2S -2 1.94 0.37eCo2F -1 1.64 0.37bCo2Cl-1 2.0330.37aCo2Cl-1 2.01 0.37bCo2N -3 1.65 0.37eCo3O -2 1.6370.37iCo3O -2 1.70 0.37bCo3S -2 2.02 0.37eCo3F -1 1.62 0.37bCo3Cl-1 2.05 0.37bCo3N -3 1.75 0.37eCo3C 2 1.6340.37bCo4O -2 1.72 0.37eCo4F -1 1.55 0.37eCo9O -2 1.6550.42oCo9Br-1 2.18 0.37bCo9I -1 2.37 0.35bCo9S -2 2.06 0.37bCo9Se-2 2.24 0.37bCo9Te-2 2.46 0.37bCo9N -3 1.84 0.37bCo9P -3 2.21 0.37bCo9As-3 2.28 0.37bCo9H -1 1.44 0.37bCr2O -2 1.73 0.37bCr2F -1 1.67 0.37bCr2F -1 1.74 0.37eCr2Cl-1 2.09 0.37bCr2Br-1 2.26 0.37eCr2I -1 2.48 0.37eCr2N -3 1.83 0.35eCr3O -2 1.7240.37aCr3O -2 1.7080.37wCr3S -2 2.1620.37eCr3F -1 1.6570.37aCr3F -1 1.64 0.37bCr3Cl-1 2.08 0.37bCr3Br-1 2.28 0.37eCr3N -3 1.81 0.37eCr4O -2 1.81 0.37eCr4F -1 1.56 0.37eCr5O -2 1.76 0.37wCr5O -2 1.78 0.37eCr6O -2 1.7940.37aCr6F -1 1.74 0.37bCr6Cl-1 2.12 0.37bCr9O -2 1.79 0.34oCr9O -2 1.7240.37wCr9Br-1 2.26 0.37bCr9I -1 2.45 0.37bCr9S -2 2.18 0.37bCr9Se-2 2.29 0.37bCr9Te-2 2.52 0.37bCr9N -3 1.85 0.37bCr9P -3 2.27 0.37bCr9As-3 2.34 0.37bCr9H -1 1.52 0.37bCs1O -2 2.4170.37aCs1O -2 2.2860.40cCs1S -2 2.89 0.37bCs1S -2 2.5250.51cCs1S -2 2.93 0.37eCs1Se-2 2.98 0.37bCs1Se-2 2.6420.55cCs1Te-2 3.16 0.37bCs1Te-2 2.7640.60cCs1F -1 2.33 0.37bCs1F -1 2.1980.41cCs1F -1 2.38 0.37eCs1Cl-1 2.7910.37aCs1Cl-1 2.4710.49cCs1Br-1 2.95 0.37bCs1Br-1 2.5030.54cCs1I -1 3.18 0.37bCs1I -1 2.6920.60cCs1I -1 3.29 0.37eCs1N -3 2.83 0.37eCs1N -3 2.53 0.37bCs1P -3 2.93 0.37bCs1As-3 3.04 0.37bCs1H -1 2.44 0.37bCu1O -2 1.6100.37eCu1O -2 1.5040.37lCu1S -2 1.8980.37aCu1S -2 1.8110.37lCu1Se-2 1.9000.37lCu1F -1 1.6 0.37bCu1Cl-1 1.8580.37lCu1Cl-1 1.89 0.37eCu1Br-1 2.03 0.37eCu1I -1 2.1080.37aCu1I -1 2.1550.37lCu1N -3 1.5200.37lCu1N -3 1.4800.37lCu1N -3 1.6300.37lCu1P -3 1.7740.37lCu1As-3 1.8560.37lCu1C -4 1.4460.37lCu2O -2 1.6790.37aCu2O -2 1.6490.37jCu2O -2 1.6550.37lCu2S -2 2.0540.37aCu2S -2 2.0600.37jCu2S -2 2.0240.37lCu2S -2 1.86 0.37bCu2Se-2 2.02 0.37bCu2Se-2 2.1240.37lCu2Te-2 2.27 0.37bCu2F -1 1.5940.37aCu2Cl-1 2.00 0.37bCu2Br-1 1.99 0.37bCu2Br-1 2.1340.37lCu2I -1 2.16 0.37bCu2I -1 2.36 0.37lCu2N -3 1.7510.37jCu2N -3 1.7130.37lCu2N -3 1.61 0.37bCu2N -3 1.7090.37lCu2N -3 1.7040.37lCu2N -3 1.7630.37lCu2P -3 1.97 0.37bCu2P -3 2.05 0.37lCu2As-3 2.08 0.37bCu2C -4 1.72 0.37lCu2H -1 1.21 0.37bCu3O -2 1.7350.37tCu3O -2 1.7390.37eCu3F -1 1.58 0.37eCu3Cl-1 2.0780.37lCu3N -3 1.7680.37lCu3N -3 1.7530.37tCu3C -4 1.84 0.37lDy2O -2 1.90 0.37eDy3O -2 2.0010.37aDy3O -2 2.0050.37aDy3F -1 1.9220.37bDy3F -1 1.89 0.40pDy3Cl-1 2.41 0.37bDy3Cl-1 2.38 0.40pDy3Br-1 2.53 0.40pDy3I -1 2.76 0.40pDy9Br-1 2.56 0.37bDy9I -1 2.77 0.37bDy9S -2 2.47 0.37bDy9Se-2 2.61 0.37bDy9Te-2 2.80 0.37bDy9N -3 2.18 0.37bDy9P -3 2.57 0.37bDy9As-3 2.64 0.37bDy9H -1 1.89 0.37bEr2O -2 1.88 0.37eEr2S -2 2.52 0.37eEr3O -2 1.9880.37aEr3O -2 2.0100.37bEr3O -2 1.9790.37aEr3S -2 2.52 0.37eEr3Se-2 2.58 0.37eEr3F -1 1.9040.37aEr3F -1 1.87 0.40pEr3Cl-1 2.39 0.37bEr3Cl-1 2.36 0.40pEr3Br-1 2.51 0.40pEr3I -1 2.75 0.40pEr9Br-1 2.54 0.37bEr9I -1 2.75 0.37bEr9S -2 2.46 0.37bEr9Se-2 2.59 0.37bEr9Te-2 2.78 0.37bEr9N -3 2.16 0.37bEr9P -3 2.55 0.37bEr9As-3 2.63 0.37bEr9H -1 1.86 0.37bEs3O -2 2.08 0.35pEu2O -2 2.13 0.37eEu2S -2 2.5840.37aEu2F -1 2.04 0.37bEu2Cl-1 2.53 0.37bEu2Br-1 2.67 0.37eEu2I -1 2.90 0.37eEu2N -3 2.34 0.37eEu3O -2 2.0740.37aEu3O -2 2.0380.37aEu3S -2 2.58 0.35eEu3F -1 1.9610.37bEu3F -1 1.93 0.40pEu3Cl-1 2.48 0.37eEu3Cl-1 2.42 0.40pEu3Br-1 2.57 0.40pEu3I -1 2.79 0.40pEu9Br-1 2.61 0.37bEu9I -1 2.83 0.37bEu9S -2 2.53 0.37bEu9Se-2 2.66 0.37bEu9Te-2 2.85 0.37bEu9N -3 2.24 0.37bEu9P -3 2.62 0.37bEu9As-3 2.70 0.37bEu9H -1 1.95 0.37bFe2C -4 1.47 0.37*Fe2O -2 1.7340.37aFe2O -2 1.7130.37hFe2O -2 1.7000.37jFe2S -2 2.12 0.37eFe2S -2 2.1250.37jFe2F -1 1.65 0.37bFe2Cl-1 2.06 0.37bFe2Cl-1 2.15 0.37eFe2Br-1 2.21 0.35eFe2I -1 2.47 0.35eFe2N -3 1.7690.37jFe3O -2 1.7590.37aFe3O -2 1.7510.37hFe3O -2 1.7650.37jFe3S -2 2.1490.37aFe3S -2 2.1340.37jFe3F -1 1.6790.37aFe3Cl-1 2.09 0.37bFe3Cl-1 2.15 0.37eFe3N -3 1.8150.37jFe3C 2 1.6890.37aFe4S -2 2.23 0.35eFe6O -2 1.76 0.35eFe9O -2 1.74 0.38oFe9Br-1 2.26 0.37bFe9I -1 2.47 0.37bFe9S -2 2.16 0.37bFe9Se-2 2.28 0.37bFe9Te-2 2.53 0.37bFe9N -3 1.86 0.37bFe9P -3 2.27 0.37bFe9As-3 2.35 0.37bFe9H -1 1.53 0.37bGa1Se-1 2.55 0.37eGa3O -2 1.7300.37aGa3S -2 2.1630.37aGa3F -1 1.62 0.37bGa3F -1 1.69 0.37eGa3Cl-1 2.07 0.37bGa3Br-1 2.20 0.35eGa3I -1 2.46 0.37eGa9Br-1 2.24 0.37bGa9I -1 2.45 0.37bGa9S -2 2.17 0.37bGa9Se-2 2.30 0.37bGa9Te-2 2.54 0.37bGa9N -3 1.84 0.37bGa9P -3 2.26 0.37bGa9As-3 2.34 0.37bGa9H -1 1.51 0.37bGd2O -2 2.01 0.37eGd2F -1 2.40 0.37eGd3O -2 2.0650.37bGd3O -2 2.0310.37aGd3S -2 2.53 0.37eGd3F -1 1.95 0.37bGd3F -1 1.92 0.40pGd3Cl-1 2.4450.37bGd3Cl-1 2.41 0.40pGd3Cl-1 2.47 0.37eGd3Br-1 2.56 0.40pGd3I -1 2.78 0.40pGd9Br-1 2.60 0.37bGd9I -1 2.82 0.37bGd9S -2 2.53 0.37bGd9Se-2 2.65 0.37bGd9Te-2 2.84 0.37bGd9N -3 2.22 0.37bGd9N -3 2.10 0.37eGd9P -3 2.61 0.37bGd9As-3 2.68 0.37bGd9H -1 1.93 0.37bGe4O -2 1.7480.37aGe4S -2 2.2170.37aGe4Se-2 2.35 0.37eGe4F -1 1.66 0.37bGe4Cl-1 2.14 0.37bGe9Br-1 2.30 0.37bGe9I -1 2.50 0.37bGe9S -2 2.23 0.37bGe9Se-2 2.35 0.37bGe9Te-2 2.56 0.37bGe9N -3 1.88 0.37bGe9P -3 2.32 0.37bGe9As-3 2.43 0.37bGe9H -1 1.55 0.37bH 1O -2 0.5690.94eH 1O -2 0.9070.28eH 1O -2 0.9900.59eHf3F -1 2.62 0.37eHf4O -2 1.9230.37bHf4F -1 1.85 0.37bHf4F -1 1.82 0.40pHf4Cl-1 2.24 0.37eHf4Cl-1 2.30 0.37bHf9Br-1 2.47 0.37bHf9S -2 2.39 0.37bHf9Se-2 2.52 0.37bHf9Te-2 2.72 0.37bHf9I -1 2.68 0.37bHf9N -3 2.09 0.37bHf9P -3 2.48 0.37bHf9As-3 2.56 0.37bHf9H -1 1.78 0.37bHg1O -2 1.90 0.37bHg1F -1 1.81 0.37bHg1Cl-1 2.28 0.37bHg2O -2 1.9720.37aHg2O -2 1.93 0.37bHg2S -2 2.3080.37aHg2F -1 2.17 0.37eHg2F -1 1.90 0.37bHg2Cl-1 2.28 0.37eHg2Cl-1 2.25 0.37bHg2Br-1 2.38 0.37eHg2I -1 2.62 0.37eHg9Br-1 2.40 0.37bHg9I -1 2.59 0.37bHg9S -2 2.32 0.37bHg9Se-2 2.47 0.37bHg9Te-2 2.61 0.37bHg9N -3 2.02 0.37bHg9P -3 2.42 0.37bHg9As-3 2.50 0.37bHg9H -1 1.71 0.37bHg2Hg 2 2.51 0.35fHo3O -2 2.0250.37aHo3O -2 1.9920.37aHo3S -2 2.49 0.37eHo3F -1 1.9080.37bHo3F -1 1.88 0.40pHo3Cl-1 2.4010.37bHo3Cl-1 2.37 0.40pHo3Br-1 2.52 0.40pHo3I -1 2.76 0.40pHo9Br-1 2.55 0.37bHo9I -1 2.77 0.37bHo9S -2 2.48 0.37bHo9Se-2 2.61 0.37bHo9Te-2 2.80 0.37bHo9N -3 2.18 0.37bHo9P -3 2.56 0.37bHo9As-3 2.64 0.37bHo9H -1 1.88 0.37bI 0I 0 2.1950.35eI 1F -1 2.32 0.37eI 1Cl-1 2.47 0.37eI 3O -2 2.02 0.37eI 3F -1 1.90 0.37bI 3Cl-1 2.39 0.37eI 5O -2 2.0030.37aI 5F -1 1.84 0.37eI 5F -1 1.90 0.37bI 5Cl-1 2.38 0.37bI 7O -2 1.93 0.37bI 7F -1 1.83 0.37bI 7Cl-1 2.31 0.37bIn1Cl-1 2.56 0.37eIn3O -2 1.9020.37aIn3S -2 2.3700.37aIn3F -1 1.7920.37aIn3Cl-1 2.28 0.37bIn3Br-1 2.51 0.35eIn3I -1 2.63 0.37eIn3Co-1 2.5930.35eIn3Mn-2 2.6040.35eIn9Br-1 2.41 0.37bIn9I -1 2.63 0.37bIn9S -2 2.36 0.37bIn9Se-2 2.47 0.37bIn9Te-2 2.69 0.37bIn9N -3 2.03 0.37bIn9P -3 2.43 0.37bIn9As-3 2.51 0.37bIn9H -1 1.72 0.37bIr4O -2 1.87 0.37eIr4F -1 1.80 0.37eIr5O -2 1.9160.37bIr5O -2 2.01 0.37eIr5F -1 1.82 0.37bIr5Cl-1 2.30 0.37bIr9S -2 2.38 0.37bIr9Se-2 2.51 0.37bIr9Te-2 2.71 0.37bIr9Br-1 2.45 0.37bIr9I -1 2.66 0.37bIr9N -3 2.06 0.37bIr9P -3 2.46 0.37bIr9As-3 2.54 0.37bIr9H -1 1.76 0.37bK 1O -2 2.1320.37aK 1O -2 2.1130.37uK 1O -2 1.9540.43cK 1O -2 1.84 0.48oK 1S -2 2.59 0.37bK 1S -2 2.1510.58cK 1S -2 2.63 0.37eK 1Se-2 2.72 0.37bK 1Se-2 2.2810.61cK 1Te-2 2.93 0.37bK 1Te-2 2.4100.65cK 1F -1 1.9920.37aK 1F -1 1.8300.42cK 1Cl-1 2.5190.37aK 1Cl-1 2.0700.55cK 1Br-1 2.66 0.37bK 1Br-1 2.1520.60cK 1I -1 2.88 0.37bK 1I -1 2.2820.65cK 1I -1 2.92 0.37eK 1N -3 2.26 0.37bK 1N -3 2.30 0.37eK 1P -3 2.64 0.37bK 1As-3 2.83 0.37bK 1H -1 2.10 0.37bKr2F -1 1.89 0.37eLa3O -2 2.1720.37aLa3O -2 2.1720.33aLa3O -2 2.1480.37aLa3S -2 2.6430.37aLa3Se-2 2.74 0.37bLa3Te-2 2.94 0.37bLa3F -1 2.02 0.40pLa3F -1 2.08 0.37eLa3Cl-1 2.5450.37bLa3Cl-1 2.57 0.37eLa3Cl-1 2.58 0.40pLa3Br-1 2.72 0.37bLa3Br-1 2.66 0.40pLa3I -1 2.93 0.37bLa3I -1 2.88 0.40pLa3N -3 2.34 0.37bLa3P -3 2.73 0.37bLa3As-3 2.80 0.37bLa3H -1 2.06 0.37bLi1O -2 1.4660.37aLi1O -2 1.1740.51cLi1O -2 1.29 0.48oLi1S -2 1.94 0.37bLi1S -2 1.4600.65cLi1Se-2 2.09 0.37bLi1Se-2 1.6270.68cLi1Te-2 2.30 0.37bLi1Te-2 1.7340.71cLi1F -1 1.3600.37aLi1F -1 1.0960.50cLi1Cl-1 1.91 0.37bLi1Cl-1 1.3870.64cLi1Cl-1 1.94 0.37eLi1Br-1 2.02 0.37bLi1Br-1 1.5150.67cLi1I -1 2.22 0.37bLi1I -1 1.6750.72cLi1N -3 1.61 0.37bLu3O -2 1.9710.37bLu3O -2 1.9470.37aLu3S -2 2.43 0.37bLu3Se-2 2.56 0.37bLu3Te-2 2.75 0.37bLu3F -1 1.8760.37bLu3F -1 1.84 0.40pLu3Cl-1 2.3610.37bLu3Cl-1 2.33 0.40pLu3Br-1 2.50 0.37bLu3Br-1 2.48 0.40pLu3I -1 2.73 0.37bLu3I -1 2.73 0.40pLu3N -3 2.11 0.37bLu3P -3 2.51 0.37bLu3As-3 2.59 0.37bLu3H -1 1.82 0.37bMg2O -2 1.6930.37aMg2O -2 1.6360.42oMg2S -2 2.18 0.37bMg2Se-2 2.32 0.37bMg2Te-2 2.53 0.37bMg2F -1 1.5780.37aMg2Cl-1 2.08 0.37bMg2Br-1 2.28 0.37bMg2I -1 2.46 0.37bMg2N -3 1.85 0.37bMg2P -3 2.29 0.37bMg2As-3 2.38 0.37bMg2H -1 1.53 0.37bMn1C -4 1.2370.37*Mn1P -3 1.6230.37*Mn1N -3 1.2750.37*Mn1O -2 1.3000.37*Mn2O -2 1.7900.37aMn2S -2 2.22 0.37eMn2F -1 1.6980.37aMn2Cl-1 2.1330.37aMn2Br-1 2.34 0.37eMn2I -2 2.52 0.37eMn2N -3 1.8490.37jMn2N -3 1.65 0.35eMn3O -2 1.7600.37aMn3O -2 1.7320.37jMn3F -1 1.66 0.37bMn3Cl-1 2.14 0.37bMn3N -3 1.8370.37jMn4O -2 1.7530.37aMn4O -2 1.7500.37jMn4F -1 1.71 0.37bMn4F -1 1.63 0.37eMn4Cl-1 2.13 0.37bMn4N -3 1.8220.37jMn6O -2 1.79 0.37eMn7O -2 1.8270.37eMn7O -2 1.79 0.37bMn7F -1 1.72 0.37bMn7Cl-1 2.17 0.37bMn9O -2 1.7540.37gMn9Br-1 2.26 0.37bMn9I -1 2.49 0.37bMn9S -2 2.20 0.37bMn9Se-1 2.32 0.37bMn9Te-2 2.55 0.37bMn9N -3 1.87 0.37bMn9P -3 2.24 0.37bMn9As-3 2.36 0.37bMn9H -1 1.55 0.37bMo3O -2 1.8340.37mMo3F -1 1.76 0.35eMo3Cl-1 2.22 0.37eMo3Br-1 2.34 0.37eMo3N -3 1.96 0.37eMo4O -2 1.8860.37jMo4O -2 1,8560.37mMo4S -2 2.2350.37jMo4F -1 1.80 0.37eMo4Cl-1 2.17 0.37eMo4N -3 2.0430.37jMo5O -2 1.9070.37jMo5O -2 1.8780.37mMo5S -2 2.2880.37jMo5Cl-1 2.26 0.37eMo5N -3 2.0090.37jMo6O -2 1.9070.37aMo6O -2 1.9150.41xMo6O -2 1.87 0.26nMo6O -2 1.9000.37mMo6S -2 2.3310.37jMo6F -1 1.81 0.37bMo6Cl-1 2.28 0.37bMo6N -3 2.0090.37jMo9O -2 1.8790.30zMo9Br-1 2.43 0.37bMo9I -1 2.64 0.37bMo9S -2 2.35 0.37bMo9Se-2 2.49 0.37bMo9Te-2 2.69 0.37bMo9N -3 2.04 0.37bMo9P -3 2.44 0.37bMo9As-3 2.52 0.37bMo9H -1 1.73 0.37bN 3O -2 1.3610.37aN 3S -2 1.73 0.37eN 3F -1 1.37 0.37bN 3Cl-1 1.75 0.37bN 3N -3 1.44 0.35eN 5O -2 1.4320.37aN 5O -2 1.41 0.43oN 5F -1 1.36 0.37bN 5Cl-1 1.80 0.37bNa1O -2 1.8030.37aNa1O -2 1.7560.37vNa1O -2 1.5760.47cNa1O -2 1.6610.44oNa1S -2 2.3000.37aNa1S -2 2.28 0.37bNa1S -2 1.8210.62cNa1Se-2 2.41 0.37bNa1Se-2 1.8900.65cNa1Te-2 2.64 0.37bNa1Te-2 2.0400.69cNa1F -1 1.6770.37aNa1F -1 1.4480.46cNa1Cl-1 2.15 0.37bNa1Cl-1 1.6830.60cNa1Cl-1 2.22 0.37eNa1Br-1 2.33 0.37bNa1Br-1 1.7710.64cNa1I -1 2.56 0.37bNa1I -1 1.9550.69cNa1N -3 1.93 0.37bNa1N -3 2.01 0.37eNa1P -3 2.36 0.37bNa1As-3 2.53 0.37bNa1H -1 1.68 0.37bNb3O -2 1.91 0.35eNb3F -1 1.71 0.37eNb3Cl-1 2.20 0.37eNb3Br-1 2.35 0.37eNb4O -2 1.88 0.37eNb4F -1 1.90 0.37eNb4Cl-1 2.26 0.35eNb4Br-1 2.62 0.37eNb5O -2 1.9110.37aNb5O -2 1.9160.37xNb5F -1 1.87 0.37bNb5Cl-1 2.27 0.37bNb5I -1 2.77 0.37eNb5N -3 2.01 0.35eNb9Br-1 2.45 0.37bNb9I -1 2.68 0.37bNb9S -2 2.37 0.37bNb9Se-2 2.51 0.37bNb9Te-2 2.70 0.37bNb9N -3 2.06 0.37bNb9P -3 2.46 0.37bNb9As-3 2.54 0.37bNb9H -1 1.75 0.37bNd2O -2 1.95 0.37eNd2S -2 2.60 0.35eNd3O -2 2.1050.37aNd3O -2 2.1170.37bNd3O -2 2.0860.37aNd3S -2 2.59 0.37bNd3Se-2 2.71 0.37bNd3Te-2 2.89 0.37bNd3F -1 2.0080.37bNd3F -1 1.98 0.40pNd3Cl-1 2.4920.37bNd3Cl-1 2.46 0.40pNd3Br-1 2.66 0.37bNd3Br-1 2.61 0.40pNd3I -1 2.87 0.37bNd3I -1 2.84 0.40pNd3N -3 2.30 0.37bNH1O -2 2.2260.37sNH1F -1 2.1290.37sNH1Cl-1 2.6190.37sNi2O -2 1.6540.37aNi2O -2 1.6700.37jNi2S -2 1.98 0.37eNi2S -2 1.9370.37jNi2F -1 1.5960.37aNi2Cl-1 2.02 0.37bNi2Br-1 2.20 0.37eNi2I -1 2.40 0.37eNi2N -3 1.70 0.37eNi2N -3 1.6470.37jNi3O -2 1.75 0.37eNi3S -2 2.0400.37jNi3F -1 1.58 0.37eNi3N -3 1.7310.37jNi4O -2 1.78 0.35eNi4F -1 1.61 0.37eNi9Br-1 2.16 0.37bNi9I -1 2.34 0.37bNi9S -2 2.04 0.37bNi9Se-2 2.14 0.37bNi9Te-2 2.43 0.37bNi9N -3 1.75 0.37bNi9P -3 2.17 0.37bNi9As-3 2.24 0.37bNi9H -1 1.40 0.37bNp3F -1 2.00 0.40pNp3Cl-1 2.48 0.40pNp3Br-1 2.62 0.40pNp3I -1 2.85 0.40pNp4O -2 2.18 0.37eNp4O -2 2.11 0.35pNp4F -1 2.02 0.37eNp4F -1 1.98 0.40pNp4Cl-1 2.46 0.40pNp5O -2 2.09 0.35pNp5F -1 1.97 0.40pNp5Cl-1 2.42 0.40pNp6O -2 2.07 0.35pNp6F -1 1.97 0.40pNp7O -2 2.06 0.35pO 2O -2 1.5000.35eOs4O -2 1.8110.37bOs4S -2 2.21 0.37eOs4F -1 1.72 0.37bOs4Cl-1 2.19 0.37bOs4Br-1 2.37 0.37eOs5F -1 1.81 0.37eOs6O -2 2.03 0.37aOs6F -1 1.80 0.35eOs8O -2 1.92 0.37eP 3O -2 1.63 0.37eP 3S -2 2.12 0.37eP 3Se-2 2.24 0.37eP 3F -1 1.53 0.35eP 4O -2 1.64 0.37eP 4S -2 2.13 0.35eP 4F -1 1.66 0.37eP 5O -2 1.6170.37aP 5O -2 1.6040.37bP 5S -2 2.1450.37aP 5F -1 1.54 0.37eP 5Cl-1 2.02 0.37eP 5Br-1 2.17 0.40eP 5N -3 1.7040.37aP 9Br-1 2.15 0.37bP 9I -1 2.40 0.37bP 9S -2 2.11 0.37bP 9Se-2 2.26 0.37bP 9Te-2 2.44 0.37bP 9N -3 1.73 0.37bP 9P -3 2.19 0.37bP 9As-3 2.25 0.37bP 9H -1 1.41 0.37bP 5P 5 2.22 0.35ePa4O -2 2.15 0.35pPa4F -1 2.02 0.40pPa4Cl-1 2.49 0.40pPa4Br-1 2.66 0.40pPa5O -2 2.09 0.35ePa5O -2 2.11 0.35pPa5F -1 2.04 0.37ePa5F -1 2.01 0.40pPa5Cl-1 2.45 0.40pPa5Br-1 2.58 0.40pPb2O -2 1.9630.49qPb2O -2 2.1120.37aPb2S -2 2.5410.37aPb2Se-2 2.69 0.37ePb2F -1 2.03 0.37bPb2Cl-1 2.53 0.37bPb2Br-1 2.68 0.37ePb2I -1 2.83 0.37ePb2N -3 2.18 0.40ePb4O -2 2.0420.37aPb4F -1 1.94 0.37bPb4Cl-1 2.43 0.37bPb4Cl-1 2.36 0.37ePb4Br-1 3.04 0.35ePb9Br-1 2.64 0.37bPb9I -1 2.78 0.37bPb9S -2 2.55 0.37bPb9Se-2 2.67 0.37bPb9Te-2 2.84 0.37bPb9N -3 2.22 0.37bPb9P -3 2.64 0.37bPb9As-3 2.72 0.37bPb9H -1 1.97 0.37bPd2O -2 1.7920.37bPd2S -2 2.09 0.37ePd2F -1 1.74 0.37bPd2Cl-1 2.05 0.37bPd2Br-1 2.20 0.37ePd2I -1 2.36 0.37ePd2N -3 1.82 0.35ePd2C -4 1.73 0.37ePd4S -2 2.30 0.37ePd4F -1 1.66 0.37ePd9Br-1 2.19 0.37bPd9I -1 2.38 0.37bPd9S -2 2.10 0.37bPd9Se-2 2.22 0.37bPd9Te-2 2.48 0.37bPd9N -3 1.81 0.37bPd9P -3 2.22 0.37bPd9As-3 2.30 0.37bPd9H -1 1.47 0.37bPm3F -1 1.96 0.40pPm3Cl-1 2.45 0.40pPm3Br-1 2.59 0.40pPm3Cl-1 2.82 0.40pPo4O -2 2.19 0.37ePo4F -1 2.38 0.37ePr3O -2 2.1380.37aPr3O -2 2.0980.37aPr3S -2 2.60 0.37bPr3Se-1 2.72 0.37bPr3Te-2 2.90 0.37bPr3F -1 2.0220.37bPr3F -1 1.99 0.40pPr3Cl-1 2.50 0.37bPr3Cl-1 2.47 0.40pPr3Br-1 2.67 0.37bPr3Br-1 2.63 0.40pPr3I -1 2.89 0.37bPr3I -1 2.85 0.40pPr3N -3 2.30 0.37bPr3P -3 2.68 0.37bPr3As-3 2.75 0.37bPr3H -1 2.02 0.37bPt2O -2 1.7680.37bPt2O -2 1.80 0.37ePt2S -2 2.16 0.37ePt2F -1 1.68 0.37bPt2Cl-1 2.05 0.37bPt2Br-1 2.20 0.37ePt2C 2 1.7600.37aPt2N -3 1.81 0.37ePt3O -2 1.87 0.37ePt3Cl-1 2.30 0.37ePt3Br-1 2.47 0.35ePt4O -2 1.8790.37aPt4F -1 1.7590.37bPt4F -1 2.19 0.37ePt4Cl-1 2.17 0.37bPt4Cl-1 2.32 0.37ePt4Br-1 2.6 0.35ePt9Br-1 2.18 0.37bPt9I -1 2.37 0.37bPt9S -2 2.08 0.37bPt9Se-2 2.19 0.37bPt9Te-2 2.45 0.37bPt9N -3 1.77 0.37bPt9P -3 2.19 0.37bPt9As-3 2.26 0.37bPt9H -1 1.40 0.37bPu3O -2 2.11 0.37bPu3O -2 2.14 0.35pPu3F -1 2.00 0.37bPu3F -1 1.99 0.40pPu3Cl-1 2.48 0.37bPu3Cl-1 2.46 0.40pPu3Br-1 2.60 0.40pPu3I -1 2.84 0.40pPu4O -2 2.09 0.35pPu4F -1 1.97 0.40pPu4Cl-1 2.44 0.40pPu5O -2 2.11 0.37ePu5O -2 2.08 0.35pPu5F -1 1.96 0.40pPu6O -2 2.06 0.35pPu6F -1 1.96 0.40pPu7O -2 2.05 0.35pRb1O -2 2.2630.37aRb1O -2 2.0810.41cRb1S -2 2.70 0.37bRb1S -2 2.2990.55cRb1S -2 2.80 0.37eRb1Se-2 2.81 0.37bRb1Se-2 2.3880.58cRb1Te-2 3.00 0.37bRb1Te-2 2.4170.63cRb1F -1 2.16 0.37bRb1F -1 1.9710.41cRb1F -1 2.20 0.37eRb1Cl-1 2.6520.37aRb1Cl-1 2.2650.53cRb1Br-1 2.78 0.37bRb1Br-1 2.3290.57cRb1Br-1 2.86 0.37eRb1I -1 3.01 0.37bRb1I -1 2.4500.63cRb1I -1 3.12 0.37eRb1N -3 2.62 0.37eRb1N -3 2.37 0.37bRb1P -3 2.76 0.37bRb1As-3 2.87 0.37bRb1H -1 2.26 0.37bRe1Cl-1 2.62 0.35eRe3O -2 1.9 0.35eRe3Cl-1 2.23 0.37eRe4F -1 1.81 0.37eRe4Cl-1 2.23 0.37eRe4Br-1 2.35 0.37eRe5O -2 1.86 0.37eRe5Cl-1 2.24 0.37eRe6F -1 1.79 0.37eRe7O -2 1.97 0.37eRe7F -1 1.86 0.37bRe7Cl-1 2.23 0.37bRe9Br-1 2.45 0.37bRe9I -1 2.61 0.37bRe9S -2 2.37 0.37bRe9Se-2 2.50 0.37bRe9Te-2 2.70 0.37bRe9N -3 2.06 0.37bRe9P -3 2.46 0.37bRe9As-3 2.54 0.37bRe9H -1 1.75 0.37bRh3O -2 1.7930.37bRh3F -1 1.71 0.37bRh3Cl-1 2.08 0.37eRh3Cl-1 2.17 0.37bRh3Br-1 2.27 0.35eRh3N -3 1.82 0.35eRh4F -1 1.59 0.37eRh5F -1 1.80 0.37eRh9Br-1 2.25 0.37bRh9I -1 2.48 0.37bRh9S -2 2.15 0.37bRh9Se-1 2.33 0.37bRh9Te-2 2.55 0.37bRh9N -3 1.88 0.37bRh9P -3 2.29 0.37bRh9As-3 2.37 0.37bRh9H -1 1.55 0.37bRu2Se-2 2.11 0.35eRu2F -1 1.84 0.35eRu3O -2 1.77 0.37oRu3S -2 2.20 0.35eRu3F -1 2.12 0.37eRu3Cl-1 2.25 0.37eRu3N -3 1.82 0.35eRu4O -2 1.8340.37bRu4S -2 2.21 0.37eRu4F -1 1.74 0.37bRu4Cl-1 2.21 0.37bRu5O -2 1.90 0.37oRu5F -1 1.82 0.37eRu5Cl-1 2.23 0.35eRu6O -2 1.87 0.35eRu7O -2 1.99 0.37eRu9Br-1 2.26 0.37bRu9I -1 2.48 0.37bRu9S -2 2.16 0.37bRu9Se-2 2.33 0.37bRu9Te-2 2.54 0.37bRu9N -3 1.88 0.37bRu9P -3 2.29 0.37bRu9As-3 2.36 0.37bRu9H -1 1.61 0.37bS 2O -2 1.74 0.37eS 2S -2 2.03 0.37eS 2N -2 1.5970.37aS 2N -3 1.6820.37aS 2S 2 2.10 0.35eS 4O -2 1.6440.37aS 4F -1 1.60 0.37bS 4Cl-1 2.02 0.37bS 4N -3 1.7620.37aS 6O -2 1.6240.37aS 6F -1 1.56 0.37bS 6Cl-1 2.03 0.37bS 6N -3 1.72 0.37eS 9Br-1 2.17 0.37bS 9I -1 2.36 0.37bS 9S -2 2.07 0.37bS 9Se-2 2.21 0.37bS 9Te-2 2.45 0.37bS 9N -3 1.74 0.37bS 9P -3 2.15 0.37bS 9As-3 2.25 0.37bS 9H -1 1.38 0.37bSb3O -2 1.9730.37aSb3S -2 2.4740.37aSb3Se-2 2.60 0.37eSb3F -1 1.8830.37aSb3F -1 1.90 0.37bSb3Cl-1 2.35 0.37bSb3Br-1 2.51 0.37eSb3I -1 2.76 0.37eSb3N -3 2.1080.37dSb5O -2 1.9420.37aSb5F -1 1.7970.37aSb5Cl-1 2.30 0.37bSb5Br-1 2.48 0.37eSb5N -3 1.99 0.35eSb9S -2 2.45 0.37bSb9Se-2 2.57 0.37bSb9Te-2 2.78 0.37bSb9Br-1 2.50 0.37bSb9I -1 2.72 0.37bSb9N -3 2.12 0.37bSb9P -3 2.52 0.37bSb9As-3 2.60 0.37bSb9H -1 2.77 0.37bSc3O -2 1.8490.37aSc3O -2 1.8770.35oSc3S -2 2.3210.37aSc3Se-2 2.44 0.37bSc3Te-2 2.64 0.37bSc3F -1 1.76 0.37bSc3Cl-1 2.36 0.37eSc3Cl-1 2.23 0.37bSc3Br-1 2.38 0.37bSc3I -1 2.59 0.37bSc3N -3 1.98 0.37bSc3P -3 2.40 0.37bSc3As-3 2.48 0.37bSc3H -1 1.68 0.37bSe2S -2 2.21 0.37eSe2Se-2 2.33 0.37eSe4O -2 1.8110.37aSe4F -1 1.73 0.37bSe4Cl-1 2.22 0.37bSe4Br-1 2.43 0.37eSe6O -2 1.7880.37aSe6F -1 1.69 0.37bSe6Cl-1 2.16 0.37bSe6N -3 1.90 0.35eSe9Br-1 2.33 0.37bSe9I -1 2.54 0.37bSe9S -2 2.25 0.37bSe9Se-2 2.36 0.37bSe9Te-2 2.55 0.37bSe9P -3 2.34 0.37bSe9As-3 2.42 0.37bSe9H -1 1.54 0.37bSi4O -2 1.6240.37bSi4O -2 1.6400.37aSi4S -2 2.1260.37aSi4Se-2 2.26 0.37bSi4Te-2 2.49 0.37bSi4F -1 1.58 0.37bSi4Cl-1 2.03 0.37bSi4Br-1 2.20 0.37bSi4I -1 2.41 0.37bSi4C -4 1.8830.37aSi4N -3 1.7240.37aSi4N -3 1.77 0.37bSi4P -3 2.23 0.37bSi4As-3 2.31 0.37bSi4H -1 1.47 0.37bSm3O -2 2.0880.37bSm3O -2 2.0630.37aSm3S -2 2.55 0.37bSm3Se-2 2.67 0.37bSm3Te-2 2.86 0.37bSm3F -1 1.94 0.40pSm3F -1 2.00 0.37eSm3Cl-1 1.9770.37bSm3Cl-1 2.43 0.40pSm3Br-1 2.66 0.37bSm3Br-1 2.58 0.40pSm3I -1 2.84 0.37bSm3I -1 2.80 0.40pSm3N -3 2.24 0.37bSm3P -3 2.63 0.37bSm3As-3 2.70 0.37bSm3H -1 1.96 0.37bSn2O -2 1.94 0.37bSn2S -2 2.44 0.37eSn2F -1 1.9250.37aSn2Cl-1 2.41 0.37eSn3Cl-1 2.36 0.37bSn2Br-1 2.53 0.35dSn2I -1 2.81 0.37eSn2N -3 2.03 0.35eSn4O -2 1.9050.37aSn4S -2 2.3990.37aSn4Se-2 2.51 0.37eSn4F -1 1.8430.37aSn4Cl-1 2.2760.37aSn4Br-1 2.40 0.37eSn4N -3 2.03 0.35eSn9Br-1 2.55 0.37bSn9I -1 2.76 0.37bSn9S -2 2.39 0.37aSn9S -2 2.45 0.37bSn9Se-2 2.59 0.37bSn9Te-2 2.76 0.37bSn9N -3 2.06 0.37aSn9N -3 2.14 0.37bSn9P -3 2.45 0.37bSn9As-3 2.62 0.37bSn9H -1 1.85 0.37bSr2O -2 2.1180.37aSr2S -2 2.59 0.37bSr2S -2 2.65 0.37eSr2Se-2 2.72 0.37bSr2Te-2 2.87 0.37bSr2Te-2 2.06 0.37eSr2F -1 2.0190.37bSr2Cl-1 2.51 0.37bSr2Br-1 2.68 0.37bSr2I -1 2.88 0.37bSr2N -3 2.23 0.37bSr2P -3 2.67 0.37bSr2As-3 2.76 0.37bSr2H -1 2.01 0.37bTa4O -2 2.29 0.37eTa5O -2 1.9200.37aTa5S -2 2.47 0.37eTa5F -1 1.88 0.37bTa5Cl-1 2.30 0.37bTa9Br-1 2.45 0.37bTa9I -1 2.66 0.37bTa9S -2 2.39 0.37bTa9Se-2 2.51 0.37bTa9Te-2 2.70 0.37bTa9N -3 2.01 0.37bTa9P -3 2.47 0.37bTa9As-3 2.55 0.37bTa9H -1 1.76 0.37bTb3O -2 2.0320.37aTb3O -2 2.0490.37bTb3O -2 2.0130.37aTb3S -2 2.51 0.37bTb3Se-2 2.63 0.37bTb3Te-2 2.82 0.37bTb3F -1 1.9360.37bTb3F -1 1.90 0.40pTb3Cl-1 2.4270.37bTb3Cl-1 2.39 0.40pTb3Br-1 2.58 0.37bTb3Br-1 2.54 0.40pTb3I -1 2.80 0.37bTb3I -1 2.77 0.40pTb3N -3 2.20 0.37bTb3P -3 2.59 0.37bTb3As-3 2.66 0.37bTb3H -1 1.91 0.37bTc4F -1 1.88 0.40pTc4Cl-1 2.21 0.37eTc7O -2 1.90 0.37eTe4O -2 1.9770.37aTe4S -2 2.44 0.37eTe4F -1 1.87 0.37bTe4Cl-1 2.37 0.37bTe4Br-1 2.55 0.37eTe4I -1 2.7870.37eTe6O -2 1.9170.37aTe6F -1 1.82 0.37bTe6Cl-1 2.30 0.37bTe9Br-1 2.53 0.37bTe9I -1 2.76 0.37bTe9S -2 2.45 0.37bTe9Se-2 2.53 0.37bTe9Te-2 2.76 0.37bTe9N -3 2.12 0.37bTe9P -3 2.52 0.37bTe9As-3 2.60 0.37bTe9H -1 1.83 0.37bTh4O -2 2.1670.37bTh4O -2 2.18 0.35pTh4S -2 2.64 0.37bTh4Se-2 2.76 0.37bTh4Te-2 2.94 0.37bTh4F -1 2.0680.37aTh4F -1 2.05 0.40pTh4Cl-1 2.55 0.37bTh4Cl-1 2.52 0.40pTh4Br-1 2.71 0.37bTh4Br-1 2.68 0.40pTh4I -1 2.93 0.37bTh4I -1 2.92 0.40pTh4I -1 2.96 0.37eTh4N -3 2.34 0.37bTh4P -3 2.73 0.37bTh4As-3 2.80 0.37bTh4H -1 2.07 0.37bTi2F -1 2.15 0.37eTi2Cl-1 2.31 0.37eTi2Br-1 2.49 0.37eTi3O -2 1.7910.37bTi3S -2 2.11 0.37eTi3F -1 1.7230.37bTi3Cl-1 2.22 0.37eTi3Cl-1 2.17 0.37bTi3I -1 2.52 0.37eTi4O -2 1.8150.37aTi4O -2 1.78 0.43oTi4S -2 2.29 0.37eTi4F -1 1.76 0.37bTi4Cl-1 2.19 0.37bTi4Br-1 2.36 0.37eTi9O -2 1.7900.37kTi9Cl-1 2.1840.37kTi9Br-1 2.32 0.37bTi9I -1 2.54 0.37bTi9S -2 2.24 0.37bTi9Se-2 2.38 0.37bTi9Te-2 2.60 0.37bTi9N -3 1.93 0.37bTi9N -3 1.9060.37kTi9P -3 2.36 0.37bTi9As-3 2.42 0.37bTi9H -1 1.61 0.37bTl1O -2 2.1240.37aTl1O -2 2.1720.37bTl1O -2 1.9270.50aTl1S -2 2.5450.37aTl1F -1 2.15 0.37bTl1Cl-1 2.56 0.37bTl1Cl-1 2.61 0.37eTl1Br-1 2.69 0.37eTl1I -1 2.8220.37aTl3O -2 2.0030.37bTl3F -1 1.88 0.37bTl3Cl-1 2.32 0.37bTl3Br-1 2.65 0.35eTl9Br-1 2.70 0.37bTl9I -1 2.91 0.37bTl9S -2 2.63 0.37bTl9Se-2 2.70 0.37bTl9Te-2 2.93 0.37bTl9N -3 2.29 0.37bTl9P -3 2.71 0.37bTl9As-3 2.79 0.37bTl9H -1 2.05 0.37bTm3O -2 2.0000.37bTm3O -2 1.9680.37aTm3O -2 1.93 0.37eTm3S -2 2.45 0.37bTm3Se-2 2.58 0.37bTm3Te-2 2.77 0.37bTm3F -1 1.8420.37bTm3F -1 1.86 0.40pTm3F -1 1.91 0.37eTm3Cl-1 2.38 0.37bTm3Cl-1 2.35 0.40pTm3Br-1 2.53 0.37bTm3Br-1 2.50 0.40pTm3I -1 2.74 0.37bTm3I -1 2.74 0.40pTm3N -3 2.14 0.37bTm3P -3 2.53 0.37bTm3As-3 2.62 0.37bTm3H -1 1.85 0.37bU 2O -1 2.08 0.37eU 3S -2 2.54 0.37eU 3F -1 2.02 0.40pU 3F -1 2.09 0.37eU 3Cl-1 2.49 0.40pU 3Br-1 2.64 0.40pU 3I -1 2.87 0.40pU 4O -2 2.1120.37bU 4O -2 2.13 0.35pU 4S -2 2.55 0.37eU 4F -1 2.0380.37aU 4F -1 2.0340.37bU 4F -1 2.00 0.40pU 4Cl-1 2.47 0.40pU 4Br-1 2.60 0.40pU 4Br-1 2.61 0.37eU 4I -1 2.88 0.37eU 4N -3 2.18 0.37eU 5O -2 2.0750.37bU 5O -2 2.10 0.35pU 5F -1 1.9660.37bU 5F -1 1.99 0.40pU 5Cl-1 2.46 0.37bU 5Cl-1 2.43 0.40pU 5Br-1 2.7 0.35eU 6O -2 2.0510.51rU 6O -2 2.0750.37aU 6O -2 2.08 0.35pU 6F -1 1.98 0.40pU 6Cl-1 2.42 0.40pU 6N -3 1.93 0.35eU 9Br-1 2.63 0.37bU 9I -1 2.84 0.37bU 9S -2 2.56 0.37bU 9Se-2 2.70 0.37bU 9Te-2 2.86 0.37bU 9N -3 2.24 0.37bU 9P -3 2.64 0.37bU 9As-3 2.72 0.37bU 9H -1 1.97 0.37bV 1O -2 1.88 0.37eV 1Cl-1 2.00 0.35eV 2O -2 1.70 0.37eV 2S -2 2.11 0.37eV 2F -1 2.16 0.37eV 2Cl-1 2.44 0.37eV 3O -2 1.7430.37aV 3O -2 1.7490.37jV 3S -2 2.17 0.37eV 3S -2 2.1850.37jV 3F -1 1.7020.37bV 3Cl-1 2.19 0.37bV 3Br-1 2.33 0.35eV 3N -3 1.8130.37jV 3N -3 1.84 0.35eV 4O -2 1.7840.37aV 4O -2 1.7800.37jV 4O -2 1.7350.37jV 4S -2 2.2260.37jV 4S -2 2.1810.37jV 4S -2 2.24 0.37eV 4F -1 1.70 0.37bV 4Cl-1 2.16 0.37bV 4N -3 1.8750.37jV 5O -2 1.8030.37aV 5O -2 1.7990.37xV 5S -2 2.25 0.37eV 5F -1 1.70 0.37eV 5Cl-1 2.16 0.37bV 9O -2 1.81 0.34oV 9Br-1 2.30 0.37bV 9I -1 2.51 0.37bV 9S -2 2.23 0.37bV 9Se-2 2.33 0.37bV 9Te-2 2.57 0.37bV 9N -3 1.86 0.37bV 9P -3 2.31 0.37bV 9As-3 2.39 0.37bV 9H -1 1.58 0.37bW 5O -2 1.89 0.37eW 6O -2 1.9170.37aW 6O -2 1.9160.41xW 6O -2 1.9210.37bW 6F -1 1.83 0.37bW 6Cl-1 2.27 0.37bW 9Br-1 2.45 0.37bW 9I -1 2.66 0.37bW 9S -2 2.39 0.37bW 9Se-2 2.51 0.37bW 9Te-2 2.71 0.37bW 9N -3 2.06 0.37bW 9P -3 2.46 0.37bW 9As-3 2.54 0.37bW 9H -1 1.76 0.37bXe2O -2 2.05 0.35eXe2F -1 2.02 0.37eXe4F -1 1.93 0.37eXe6O -2 2.00 0.37eXe6F -1 1.89 0.37eXe8O -2 1.94 0.37eY 3O -2 2.0190.37aY 3O -2 2.0140.37bY 3S -2 2.48 0.37bY 3Se-2 2.61 0.37bY 3Te-2 2.80 0.37bY 3F -1 1.9040.37bY 3F -1 1.87 0.37eY 3Cl-1 2.40 0.37bY 3Br-1 2.55 0.37bY 3I -1 2.77 0.37bY 3N -3 2.17 0.37bY 3P -3 2.57 0.37bY 3As-3 2.64 0.37bY 3H -1 1.86 0.37bYb3O -2 1.9650.37aYb3O -2 1.9850.37bYb3O -2 1.9540.37aYb3S -2 2.43 0.37bYb3Se-2 2.56 0.37bYb3Te-2 2.76 0.37bYb3F -1 1.8750.37bYb3F -1 1.85 0.40pYb3F -1 1.90 0.37eYb3Cl-1 2.3710.37bYb3Cl-1 2.34 0.40pYb3Br-1 2.4510.37bYb3Br-1 2.49 0.40pYb3I -1 2.72 0.37bYb3I -1 2.74 0.40pYb3N -3 2.12 0.37bYb3P -3 2.53 0.37bYb3As-3 2.59 0.37bYb3H -1 1.82 0.37bZn2O -2 1.7040.37aZn2O -2 1.6750.39oZn2S -2 2.09 0.37bZn2Se-2 2.22 0.37bZn2Te-2 2.45 0.37bZn2F -1 1.62 0.37bZn2F -1 1.67 0.37eZn2Cl-1 2.01 0.37bZn2Br-1 2.15 0.37bZn2I -1 2.36 0.37bZn2N -3 1.72 0.37eZn2P -3 2.15 0.37bZn2As-3 2.24 0.37bZn2H -1 1.42 0.37bZr2O -2 2.34 0.37eZr2F -1 2.24 0.37eZr2Cl-1 2.58 0.37eZr4C -4 2.03 0.37*Zr4O -2 1.9280.37aZr4O -2 1.9370.37bZr4S -2 2.41 0.37bZr4Se-2 2.53 0.37bZr4Te-2 2.67 0.37bZr4F -1 1.8460.37aZr4F -1 1.8540.37bZr4Cl-1 2.33 0.37bZr4Br-1 2.48 0.37bZr4I -1 2.69 0.37bZr4N -3 2.11 0.37bZr4N -3 2.15 0.37eZr4P -3 2.52 0.37bZr4As-3 2.57 0.37bZr4H -1 1.79 0.37b_atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 _atom_site_attached_hydrogens _atom_site_calc_attached_atom _atom_site_calc_flag _atom_site_Cartn_x _atom_site_Cartn_y _atom_site_Cartn_z _atom_site_chemical_conn_number _atom_site_constraints _atom_site_description _atom_site_disorder_group _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_label _atom_site_label_component_0 _atom_site_label_component_1 _atom_site_label_component_2 _atom_site_label_component_3 _atom_site_label_component_4 _atom_site_label_component_5 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32. -62m 622 -3m.6/mmm .3. .32 .-3. .3. .32 .-3. .3. .32 .-3.?ӗ999?ٿgJQ0:_ۿ?R>'张 euirc a )td er enomorfgir t thel o( tfc ei_tirrc 32_tiirc )1_t #LA #_TREeveL A_loC = dluidnIetacS a oireP sulbor- menoC edisaC rufer.yllLA #_TREeveL B_liM = thgidnIetacP a netolaitS yloireP sulbor .meLA #_TREeveL C_lhC = kceE otrusnti e si a KOn dnB touaceo esna fevO gisr .thLA #_TREeveL G_leG =arennI l .ofcehCht ki tasi tton moS ihteU gnpxenetce .d #LA #_TREepyT 1_IC =oC FrtsnitcuS/noatnyrE x,rorcnI isnonetsro tsiM gnistaD .aLA #_TREepyT 2_nI =acid rottahteht rtS utcuM erledoyam eb norWro gfeD eici .tnLA #_TREepyT 3_nI =acid rottahteht rtS utcuQ erilaum ytb yaoL e .wLA #_TREepyT 4_oC =temsi ciorpmemev ,tnhteMlodo,ygoeuQ o yruS rseggnoit .LA #_TREepyT 5_nI =mrofvitaeM egassC ,ekceh . #ON #:SETV - dilaoitaur ni snkovnw de hti eht'u-'tpo noilliworp edivxet laut # i rofnitama noH dn PLEt nor ehrope detRELA( ST dnaw U-ohti )tu # T - - ehpo Gnoitorp edivof sC' r-mehedoMi( ' .e.htiw tuoatcA # s icep cifRELA )ST # A - autcLA lSTREats a tr0_ t( 20ehtOa srp erduesLA oSTRE ) # C - nidono girc iretil a :en = A,llA= I CUI no r ,yl = OosbOetel # F - ruobmun sreo 0()1 rdni tacia( eu dn des rofnuocgniter )cepsevit yl # - siM gnispxE mireatnenI lI ofeuss s # - pxE mireatneaD lR attaleI deeuss s # - rtS utcu laredoMeR letalsI dseus # - rnU lose devt roeb oehC dekcssI seu>> #eD >inifnoit fo itoNacifnoitveL sle8A4( )sP( odueELA )TR000_ A 0 0 0 0RELA G_TRELA C_TRELA B_TRELA A_T>> #iL >nitseh greda no elifc.* kh sP( odueELA )TR100_ A 0 0 0 0LP #NOTAEHC/(-KC---- )--srevc sukcehfed.rev nois fo 0170 41>> #eR >tropmun reba fo motetisiw sd htatsi/ecnlgnaer eartsstni200_ 0 0 0 A 2 0 1 0 0bmuNo reiD fnatso ecnA r elgtseRniaro sttA netiS I$ etoNihT LA s TREoper str ehtbmuno reta fcimotis t se tah eragalf degd saatsi ecn ro lgnaer eartsdeni-D( galF )>> #eR >tropmun rebn foH-noota w sm htiosiU ro jiUtserniar st300_ 0 0 0 A 2 0 1 0 0bmuNo reiU fo osiU reR jartsdeninon A H-smot... I$ opeR trihT LA s TREoper str ehtbmuno reon f H-nmotaht sa taf erggala deah seldn dtiw iU ho osiU rer jartsstni-U( galF )>> #eR >tropmiD isnelano ytip fomylo re400_ 0 0 0 A 5 0 0 0 0yloPiremtS ctcur erunuoFiw dM htmixaD muneminois I$ ofnIihT LA s TREoper strp nomylocireten krowna sht d rieemidoisnilana ytof s dnu nieht yrc latsrts utcu .ertoN P :emylocirerts utcu ser nacl ebtigetamiro eeud ot e nanorrsuoerts utcua erylan.sis>> #hC > kce rofiferemeni tnrtsnitcuf no eli500_ 0 0 0 A 5 1 0 0 0_ oNrcuifer__enitsnitcursnoited_sliani eht FIC elP esa! oD oN fer'meni tneated'slicer dro sawnuofA .d atcsyrCr .tiuqe ser ehtcni isulo noht fal es tsxleher.lif s( elc ni esaa foEHS LXLX roer Leniftnem ) ni eht FICebmededdteb neewcer sdrotiw es hocimsnol ni isopnoit ,1 cerpdede yb ' nacui_er_renifsni_curtnoited_sliatr 'sroce .dtoN S :eXLEH102Liw 4a llmotucitayllacni eduleht nif . la sera same nddeb democ tnemtiw ht had eanat' emehs_r_xlf_se'eli .>> #hC > kce rofitxEitcnp nomararetefer meni tne600_ 0 0 0 A 5 0 0 0 0etoNxE :cnitnoitraP temaR renife deA$ = I ! ofnihT LA s TREoper str ehtiferemeno tnna ftxe tcni noiarapetem .rEHS LXLrrocstceboF av sseul ni eht FCF rofitxEitcn .noANAJton .>> #eR >trop no ernuenif-D dta H smo700_ 0 0 0 A 5 0 1 0 0bmuNo renU fifer denonoD H-rmotA.. s............ I$ opeR tr tI s sidnat dracarpecit ot iferH enordy negmotano steh oremotasa sorp o foht f rierroc tceissaemng .tn>> #hC > kce rofiferemenr tnelfeoitcd sniate sl800_ 0 0 0 A 5 1 0 0 0_ oNrcuifer__enilferitce_snoated slini eht FIC elP esa! oD oN lferitcer norocew sd erenuofni deht FIC cA .C attsyriw .s ll noouqer erieht cni isulo noht fer ecelfnoitlif su ei deht nif e laniferemen tnhs( lxlelkh. ni esac fo HS aLXLE ro r LXnifenemei )tht nIC ee ,Fdebm dedteb neewcer sdrotiw es hocimsnol ni isopnoita 1 p dnecer deda yb ni_' _rcuiferi_enrtsnitcu_snoated'slicer .drotoN S :eXLEH102Liw 4a llmotucitayllacni eduleht kh. sa l na ebmededdmoc tnemtiw ht had eanat' emehs_h_xlf_lk'eli .>> # >900_ 0 2 2 A 1 0 0 0 1opeRdetrdar itait_no epy dnaevawgneld hteffi . r elP esacehC kehT per etroav dseulrof id_ nrffdar_itait_no epy dnaid_ nrffdar_itaiw_nolevatgnehs hdluo eb snocetsi .tn>> #eT >f tsR roelfeoitcaD nf atV rodilaoitana nrA dvihc la010_ 0 0 0 A 1 1 0 0 0S oNatiu elbbmE(eddeR )delfeoitcaD nS atlppu dei elP esa! oDlaV tadi noin sic tolpmo etehtiw tuo ehtiavaibalytil fo ehtffidtcar noiatad .peD tisor deelfeoitcad na atp ereferlbarht yes efo tfer tcelsnoiaht ew t eresu ni deht nif r lanifenemena tme dddebi deht nIC eeb Feewter ndrociw s htmes loci snop nitiso noina 1rp ddeceb dena yui_ r_rcnifeni_eurtsoitcd_sniate slcer .droHS LXLE4102liw od laht ua tamotacit.ylltlA anreevit ,yle naretx lanlif iw ef htlanisbo evrec ,duclaetalna dis d amglferitced no atalliw eb ehtnim mumirof lav tadi noi dnahcralavi .>> #eT >f tsa roA ynSMOTuof i dnIC n F110_ 0 0 0 A 1 0 0 0 0a oNsmotuof i dnht nus eilppC de. FI........ ... elP esacehC k oN motaooc nidrsetarew ed etceti deht nIC erp F roit otU ehj,i(ol ) .po>> #hC > kce rofehs_r_xlc_sekceh mus210_ 0 0 0 A 1 1 0 0 0_ oNlehser_xhc_sskcef mudnuo ni .FIC........ .. elP esacehC kehT FIC noc niat a sehs_r_xlf_se eliocerb drn tua tosa nicos etahs_ _xle_sercehcmuskcer .dro>> #hC > kce rofehs_h_xlc_lkkceh mus310_ 0 0 0 A 1 1 0 0 0_ oNlehskh_xhc_lskcef mudnuo ni .FIC........ .. elP esacehC kehT FIC noc niat a sehs_h_xlf_lk eliocerb drn tua tosa nicos etahs_ _xle_lkhcehcmuskcer .dro>> #hC > kce rofehs__lxl_bafcehcmusk410_ 0 0 0 A 1 1 0 0 0_ oNlehsaf_xhc_bskcef mudnuo ni .FIC........ .. elP esacehC kehT FIC noc niat a sehs_f_xlf_ba eliocerb drn tua tosa nicos etahs_ _xle_bafcehcmuskcer .dro>> #hC > kce rofiferemenr tnelfeoitcd sniate( slLEHS02LX )yx510_ 0 0 0 A 5 1 0 0 0_ oNlehskh_xif_lr elroceni dEHS 2LXL yx0 FIC ... elP esa! oD oN ebmededdfer tcel noiocerw drf sadnuo ni eht FICelifaht aw trc setaeiw d htEHS 2LXL yx0 ro(.)LXEHS 2LXL yx0otuaitamllacni ydulct se' ehlkh.if 't el tahsaw esu ni deht fer meni tneola(w gn hti ehtanif.' l'serlif a )ena sbme edde dmoc tnemtiw ht had eanat' emehs_h_xlf_lk'elioD .ton ahc egnsihttad mana e ni cui_er_reniffer_tcelsnoited_sliauS .a hccer drou siufesof lra rvihc ladna lof -wolc puuclaital.sno>> #hC > kce rofiferemenF tnf BA eliEHS(2LXL)yx0610_ 0 0 0 A 5 1 0 0 0_ oNlehsaf_xif_br elroceni dEHS 2LXL yx0 FIC ... elP esappuS yl oN ebmededdaf. er bdrocsaw uof i dnht nIC eif Ft el tah sawaerc dethtiwEHS 2LXL yx0 ro(.)LXEHS 2LXL yx0otuaitamllacni ydulct se' ehbaf.if 't el tahsaw esu ni deht fer meni tneola(w gn hti ehtanif.' l'ser' & lkh.if ')sel sa na ebmededdmoc tnemtiw ht had eanat' emehs_f_xlf_ba'elioD .ton ahc egnsihttad manaS .e hcuer adroc si fesuf lua roihcr lav dnallofu-woac plucloita .sn>> #hC > kce ehtsnoCetsi ycnS fottacnireyT g ep710_0.0 .0 00 00 00. A 1 0 1 0 0cehCoC ksisncnetfo yacS rett gniepyT B$ rof $ AehC f kct roc eherros tcttacnireyt ga epgissnemnot tiht ta s .mo>> #hC > kcefid__nrfsaemderuarf_oitcht_n_ate xam dnallufedi citn la810_0.0 .0 02 00 00. A 1 0 0 0 0id_ nrffaem_erusrf_ditcat_noatehxam_EN. f_ . llu ! cehC kehT per etroav d eul_ foffidm_nrusae_dercarfnoiteht_f_at llun sie tolauq ot eht per etroav d eul_ foffidm_nrusae_dercarfnoiteht_m_atw xa htiid_ nrfffer__snltehtam_ana xd_ drffier_nsnlfeht_f_at lluoperdetr sa auqe .l>> #hC > kcefid__nrfsaemderuarf_oitcht_n_ate/xamllufnoc tsisycne910_0.0 .0 01 20 00. A 1 0 0 1 0id_ nrffaem_erusrf_ditcat_noatehluf_m_/l< xa0.1 F$ opeR trehT per etroav d eul_ foffidm_nrusae_dercarfnoiteht_f_at llul si ssenahteht per etroav d eul_ foffidm_nrusae_dercarfnoiteht_m_at .xaiehTar r oit siper etrohw dl ne ssenaht0.1 hW .t neatehluf_si lsel ht st naatehxam_cus hv a euladni tacit se tahrehtra eer eitalylevrom er ecelfnoitim snissta gwol r reloseoitu .n>> #hC > kcetniR020_1.0 .0 20 81 52. A 3 0 0 1 0 ehTulavfo eniR si terg retaaht .0 n. 21........ F$ opeR trehT lav o euiR f( tn.e.iid_ nrfffer__snlR_vauqe_lavistnehs )dluoron llameb ynoc edislbarel yt ss nah21.0dna ni ehtedrofo rgam utino edht fer etrop dev-R eulaR .s tni yamr ebtaleleviem yninaselghw sb nedesa no ev al yrtimi demun reba foarev degatadiH .rehglav seuuohsb dlca epmoceinayb ds a atiu elbpxe analnoit ni ehtbup_es_loitcxe_n_ltpiferemens tnitce .noewoH,revtua srohohs dlusrifne terusaht ht t ere era tonrevokoolp delbor smessa aico dethtiweht tad ro aeht aps g-ecpuorlE .tavev deeulaof s rid_ nrfffer__snlR_vauqe_lavistneyam eb idniitaco ev a fdeen ot ocercell teht tad rf aa moyrc lats fo hgihq reilauo ytht rt taereh si rp aelboiw m hteht tad rt amtae.tnenoC edisht rof ewoll:gni)a( ehT sba tpro noirrocitce sno eradaniauqeo etni rrppairpo.eta)b( ehT evo llarauq ytil fo ehtatadyam eb roopeud ot ehtsyrc latlauq.yti)c( ehT yrc lats si yrevaew ylkffidtcar,gni os tahtl a egraorp trop noi fo sse itneyllanu" esbodevrer "celfnoitra seb e gnidesu ni ehtiferemen .tn uoY ohs dlusnocrediisu a gnteb retsyrc lata rotad oc acellnoit ta wol met areperutdna ,ro/ fi ehtpmocdnuo si agro,cinisu C gnar utaid.noi)d( uoY era row gnik ni ehtnorwrc gatsyys lmets ro euaLorg .pu)e( uoY vah no ea ylrev ms y llabmuno reqe faviutnelfer tcelsnoihw , hci yam ael ot dtra cifillaiih yv hgeulafo sid_ nrfffer__snlR_vauqe_lavistnetoN ht ei tad_ frffier_nsnlf_va_mgisn/Ia Itea si oslgralt ,eq ehilau yt fo ehtatadohs dluc ebisnoeredot d eb psus.tce>> #hC > kceepxEdetcmun rebR foelfeoitc( sn xaM 1 =tneC ,or - 2-nontnec )or120_0.0 .0 11 50 .00 A 4 0 0 1 0itaRnU oeuqiE / cepx detlfeRitce sno oothgiH... F$ ehT pxe etceun drebm fo lferitce snorrocopse sdnt ot taht nia ehmmysirte cinu fo teht uaL rg e.puopxE etcear d:oitsel ro-suqe-1 larof nec ortmmysirte crts utcu ser dnasselaht 2 n rof-nontnecysortemm cirurtsrutc .seaeR snos ot ecxet deesohmun srebnac :eb 1 yS -metscitatxe tcnisnoiton imo dettorf ht mbo evresd de atanuoc .t 2 eR -eniftnemtiw er hdnud tnae.i(on .em tdegrinu/)euqtad es a .t 3 HS -LXLELKH 5 FifeRemen tn>> #hC > kceepxEdetcmun rebR foelfeoitc( snpmocetelssen )220_0.0 .0 50 01 51. A 3 0 0 1 0itaRnU oeuqiE / cepx detlfeRitce snooot(oL ).. w F$ seT of tad rc atlpmonete.sseehT tar o oiht fer etropn deebmufo rinu euqfer tcelsnoidna pxe etceun drebm fo lferitce sno rof ehtoseritulg nonevi si per etroT .dr ehoitanac eb wol euda otsim gnissuc fo ptad hw ac neellodetctiw a hd-D2cete.rottlA anreevit ,yl ehtnorwsa gemmycirtrap fo tcer orpi lacaps w ecc saellodetc no es alairted otceys rmets .>> #hC > kcetehTaM-a x320_10. 0. 00 52 50. A 3 0 0 1 0oseRitul( no)ootwoL is[ ht(n)atemaL/ adb.0 <..]6 F$ rgeD eeehC r kcloseoitufo neht tad es aA .ttrel si ussiw de neh(nistehtl/)adbma < a 6.0>> #hC > kce rofuqerderiirF ledeiap va rgare gniS=> #hC > kce rofnimHmL.. xa520_00. 0. 02 00 00. A 1 1 0 0 0nimHmL..D xa ataocnIelpmo etiM rniss.. g........ elP esacehC kehC r kcrope det,k,h - lgnariw ec htuclaetalar d egnesabno dper etroht d-ate.xam>> #hC > kce rofkaewtad a620_5 0 06 07 A 3 0 0 1 0itaRbO ovres/ deinU euqlfeRitce sno oot woL.... I$ %ehC w kchteha refus icif tnecarfnoit fo ehtqinud eu atai sieednba d evo ehts 2 amgivel .le>> #hC > kcefid__nrflfert_snatehluf_ l720_0. . 6 70 80. A 3 0 0 1 0fid__nrflfert_snatehluf_t( l )oo woL............ F$ rgeD eeedI yllana( a duqermeri tne roflbuptaci noiA ni atcsyrCllatargocihp ,)aeht tad tesaohs dlue ebnesslaitc yllpmo,ete sa ifed den ybid- nrffaem-erusrf-ditcat-noatehluf-c( lesol ot )0.1pu , ot nis eht(/)atbmal= ad6.0 .i( 2 .e42.5ged seerKoM .)aehT rht m eerojauac sesi fomocntelpad es at ste:era- 1 m A issic gn psud fo ata eudd ot atallocitceb noor yitata nonuor d eht ips eldnixa no s( ylnatsdrad no emosami p-egetalsys smet .) ruC c :eelloa tcda nitidlanotad es afa t retomeritnut gnc ehtsyr .la- 2 ehT NED i OZegamorp ssec gnikcap ega sahborpsmeltiw ec hiatrts ngnor fer tcelsnoihT .a yeo ernetfcxe edulrf dt mod eh ata.tes ruC A :ea ddda nitidlanoacs ta nwol p rerewotes gnit ni edroot r cni edulrts gno woledroer rcelfnoit .s- 3 cnI lpmo etenacs .s>> #hC > kce ehtoperdetrid_ nrffaem_erusrf_ditcat_noatehxam_820_50. 1. 00 00 51. A 3 0 0 1 0fid__nrfsaemderuarf_oitcht_n_ate xamwoL ... .... F$ edI yllaht ,er etrop' defid__nrfsaemderuarf_oitcht_n_ate'xamlav ,euroc pseridnot gnht o-ate,xamohs dluc ebesol ot .0.1>> #hC > kce ehtoperdetrid_ nrffaem_erusrf_ditcat_noatehluf_ l920_20. 0. 0. 04 060 A 3 0 0 1 0fid__nrfsaemderuarf_oitcht_n_atellufwoL ... .... F$ etoNedI yllana( a duqermeri tne roflbuptaci noiA ni atcsyrCllatargocihp ,)aiht rf sitcas noluoheb dolc t es.1 oof 0ht r-atelluferg reta ro auqe l ot (nistehtal/aadbm = ) 6.0e.i(52 . 42.rged see rofaKoMdna .76 ed 7eerg srof KuC r aaidanoit .)ehT rht m eerojauac sesi fomocntelpad es at ste:era- 1 m A issic gn psud fo ata eudd ot atallocitceb noor yitata nonuor d eht ips eldnixa no s( ylnatsdrad no emosami p-egetalsys smet .) ruC c :eelloa tcda nitidlanotad es afa t retomeritnut gnc ehtsyr .la- 2 ehT NED i OZegamcorpissep gnakcah egp salbor smehtiwrec niatrts gno fer tcelsnoihT .a yeo ernetfcxe edulrf dt mod eh ata.tes ruC A :ea ddda nitidlanoacs ta nwol p rerewotes gnit ni edroot r cni edulrts gno woledroer rcelfnoit .s- 3 cnI lpmo etenacsp ,sisso ylbesabno drre oenoylsussa demugih rehnaht tca laummysyrte .toN T :ed ehuafev tleula fo fid__nrfsaemderuarf_oitcht_n_atellufaht t si otuaitamllacac ylucldetadna sni etreni deht FIC yb LEHS9-LXim 7 thgneg tare-A eevelLA lSTREehw is nfingnaciun trebmfo sfer tcelsnoiera sim gnis ta hgiht reatehlav .seu nI edroot rova s di hcuA naTREL ,bus tits etu ehtulavc seuclaetaliw dt htS ehXLEHni LurtsoitcA' n ATC '05rof id_ nrfffer__snltehtuf_aa ll_ dnffidm_nrusae_dercarfnoiteht_f_at lluser tcepleviF .yM roar-otaid,noiroc pseridnov gneulafo s 52 eged( se rogih )rehdna 9.0 o( 9ih rrehgra )xe etcep .deeeS(EHS LXLunam.)laALP NOT yamu eb desa otylant esc eh esah ta dna yb(ovnigniktie reh ehtCF' AV-FADILNOITom 'o edht rA' e-MYSWEIVom '.)ed>> #hC > kcefid__nrflfern_snebmu=> rfer _snlbmunt_relato030_ 0 2 2 A 1 0 0 0 0fid__nrflfern_snebmu r > #hC > kcedeenrof txE tcni noirroCitceP nomararete130_.0 0 3 4. 0.1 A 4 0 0 1 0ifeR denitxEitcnP nomararetetiw nihgnaR.. e.... F$ mgiS aihT et sc tskcehhw sehte a rifer denitxeitcnp nomararete si naemfgni lue.i hw .ehteti rav s euls siingiacifyltnral regnahtsti roc pseridnos gn .u. fI ,toniht ap semar retuohsb dler eevomrf dt mom ehledodna eht rts utcu erfer denitiw tuohiht em sninaselgda sitidlanorap tema .reehT ruc tnerfed tluavig a seraw gninehw ti nav s eulw siihti.3 ns 33 .u.EHS 9LXL 2-7lliwton lla n wotage eviulavl seidaet gnli ooc-lrevncnegna e dnon rez-am oumixhs m/tfiorreav rseuler :evomtxe tcni noiarapetemrf rt mo ehfer meni.tne>> #hC > kceF uskcalraP tema re230_.0 01 21 0. 0.0 A 4 0 0 0 0.dtScnU atreytni no calFaP kemar retulaViH e. hg F$ opeR trehC t kcv ehdila ytit foa ehlosb etuurtsrutced emrettani.noih A hgii uscidnsetaaht ht txe eireptnemd la atan ods toopput tr ehted imreitano noht fba euloss etcurteruthT .w si llienegllareb yeht sac etiw il h thgmotaKoM ad aw atereh "f n silraeez y .ortoN U :et esT eh NIWAB &0 FSi 0.rtsnitcu snoS niXLEH.79LehT fed tluaALF p KCmararete si tonawlar syaile,elb ni trapluciw ra nehortsylgnroc aler dethtiweht sop oitifo neht iro nigg.e(la . gnoni yaps g-ecpuor12P .)elP esaeferot ralF H,kc .D.eB &ranrenid,ill .G 991(A )9 atcsyrCA .t ,55809 519-dna 02( )00A .J.lppyrC ,.ts,33 411 11-3 .84>> #hC > kcecalFaP kemar retulav e330_.0 01 31 0. 0.0 A 4 0 0 0 0calF x kulaVeD etaiv> ses*2 amgiorf eZ m. or.... F$ etoNehC t kcr ehveleecnalav/tidifo yeht sba tulots etcur eruetednimroita .nelP esaeferot ralF H,kc .D.eB &ranrenid,ill .G 991(A )9 atcsyrCA .t ,55809 519-dna 02( )00A .J.lppyrC ,.ts,33 411 11-3 .84v A eula fo ehtcalFap kemar rettahtved etaiis sfingnaci yltmorfrez oat( gniktni ca onuocht tsa eicosdetau.s m ).thgidni taciht et ta ehsba tulots etcur eruuohsb dlni etrevi deac no es a fulavlc ereso ot 0.1aht ot nrez A .olav c euesol ot 5.0 yami ebcidnvitafo e na evnioisr niwt ro nm a essiec dertn fo evnioisr .nroF lav a dilosb etuurtsrutcsa engistnema ,sx(sbhs )dluo eb sselaht n* 2 u.s w ,. hti< us0.0 F .4e rotnanupoic eropmosdnu.s ,s .uluoheb dsel saht .0 n .1>> #hC > kce rofcalFap kemar retulavps efice deiiS>Zon ,ec-nortn430_ 0 2 2 A 1 0 0 0 0F oNkcalraP temaG renevi Z .iS >oN ,neCn ort.... elP esa! oD oN calFap kemar retulavig e nev rof-nontnecysortemm cirurtsrutciw e htaeh seivta tZ moS > T .i sihhgimeb ttni itnelano .>> #hC > kce rofehc_acimba_lulosc_etifnoarugnoit530_ 0 0 2 A 1 1 0 0 0_ oNmehclacisba_tulooc_egifntaru noiofnivig . ne elP esa! oDtpO snoiera mr' ' ,','damr' ,'days' ,'nknu'ro ''.' mr : osbaetulnoc ugifitare nobatshsilb deht yts etcur eruetednimroita n a fomoc nuopoc diatngninc a ariher leref ecnelomeluc fo wonk n osbaetulnoc ugifitar .no da : osbaetulnoc ugifitare nobatshsilb dena ylamo suopsidisree noceff st d nirffiitcam nousaeemer stnt noc ehtsyr .laamr : dosbaetulnoc ugifitare nobatshsilb deht yts etcur eruetednimroita n a fomoc nuopoc diatngninc a ariher leref ecnelomeluc fo wonk n osbaetulnoc ugifitara noc dnifnodemr yb monauolaid srepsnois effe stcd nirffiitcam nousaeemer stnt noc ehtsyr .lanys : osbaetulnoc ugifitarh non sab to neeatsesilb deha ybamonsuol psidisree noceffi stid narffoitcem nrusanemeo stht nrc eatsy .l ehTnanemoith reb sa neeissadeng yb efercnerot e na hcnuigna gn rihcc lartneni eeht nys tehtp ciecorerud .knu : osbaetulnoc ugifitari nonu swonkt ,nerehieb n gnif oc mrimeh lac diveecnerof sti ssa mngi tneh ot dna dnah tinivaon geb t ne atsesilb deha ybamonsuolsid srep noieffe stcd nirffiitca no saemmerustne no ehtsyrc.lat nA ibrararthc yecio fo nanemoit re sahneebdam .e . : panicilpelba .>> #hC > kce rofssim gnicalFaP kemar ret us630_.0 2 5 0. 0.2 A 1 1 0 0 0s oN .u.eviGof nlF r kcaaraPetem.. r............ elP esa! oD oN natsdradcnu atreytniuof f dnt roF ehkcalrap tema .reehW ht nts etcur eruiferemenw tnd sa enohtiwEHS 9LXL,2-7eht kil yleaer nos rofsiht si im anissAB gi FSrtsnitcu .nosihTppa seil ni rap ucit ralnehweht ssa aico detcalFap kemar ret sah ehtulav.0 e.000 oN ilavoc dulcnnoisno seht sba tulots etcur eru nacd ebnwar ni tahtsac .e>> #hC > kcefid__nrflfert_snatehluf_ l730_ 0 0 0 I 1 1 0 0 0fid__nrflfert_snatehluf_.. l........toN viG . ne elP esa! oD oN ofnitamr noig sinevioba t tut ehatehlav f euw rohciheht tad tesa si moc telps ,eejbut tcht oep enecregatvig w ne hti ehtatademanid_ nrffaem_erusrf_ditcat_noatehluf_ .l>> #hC > kcefid__nrfsaemderuarf_oitcht_n_ate xam830_ 0 0 0 I 1 1 0 0 0fid__nrfsaemderuarf_oitcht_n_ate xamtoN viG . ne elP esa! oDihT rf sitcas noluoheb deps ifici deoc nnibmoitaiw nt htt ehatehlav euvig w ne hti ehtatademanid_ nrfffer__snltehtuf_a .ll>> #hC > kcefid__nrfsaemderuarf_oitcht_n_atelluf930_ 0 0 0 I 1 1 0 0 0fid__nrfsaemderuarf_oitcht_n_atelluftoN viG . ne elP esa! oDihT rf sitcas noluoheb deps ifici deoc nnibmoitaiw nt htv eheularof id_ nrfffer__snltehtam_a .x>> #eT >f tsH roota-[ sm]1,0040_.0 99 09 0. 0.9 A 1 0 1 0 0H oNota-i smht nC siobraoC niatngninmoC nuop.. d elP esacehC kelA f tr' roH onota- 'smC ni .FIsihT si sunu lau rofbracc noatnoninioc guopm,sdntub yam eb rroc.tce>> #eT >S tsoFmulumr a140_.0 99 09 0. 0.9 A 1 0 0 0 1claCna .eR dtropS deoFmulumr artS sgniiD reff elP esacehC k nI ehtaediac l ,eshtobmuS mroF aluirts sgnper(etrona dac dlucldetahs )dluo eb nediacitI .lon ft ,tr ehosaeof nht rid ereffecneohs dluc ebraelxE .lpma seera sac w seerehpop talusnoi od ton ddat puni oegetun rrebmo ,shw rs neevlo tnlom luceh se evaneebUQS EZEE .DtoN S :eXLEH 79Loper strupopitalp nomarareteni seht FIC tiw wt hed oamic sllno T .y sih yamdael ot -nonetni regmotauoc stnc nisesa fo osidredreud ot nuorgnid .toN A :etrel0_ s ,14240__ & 540 nacborpylba eb ongi dernehweht ler nave tlav seuffidb reht yas ef emotca .r>> #eT >M tsteioroFyalum240_.0 99 09 0. 0.9 I 1 0 0 0 1claCna .eR dtropM deteioroFyalumrtS sgniiD reff elP esacehC k nI ehtaediac l ,es ehteioMoFytlumrts agnir sa operdetrohs dlui ebtnedlaci ot ehteioMoFytlumrts agnirlac aluc detmorfeht tad ni aeht FIC fI .ton ht , eaer nosuohsb dllc e.raeaxE elpmra sac e sesrehwht e eren sies oarapgnitaps ecteb neewowt ele tnemman o seac r sesrehwop ealupnoitod ston dda pu ottni regemun sreb ro nehwiom eitera ses earap det' ybi '.etsno da,' f .'axE elpmON :hs 3dluo eb evigsa nO N 3toN A :etrel0_ s ,14240__ & 540 nacborpylba eb ongi dernehweht ler nave tlav seuffidb reht yas ef emotca .r>>1#eT >f tsM roeWlothgi340_.0 1 11 0. 0.0 A 1 0 0 0 1claCtalua deR dnrope det.loMieW thgffiDb re.. y F$ cehC ktoN a :eimotew cthgisu si deht nac elucloitafo neht lom lucew rahgiera t ekat f ne morronIC .g.mihtcA 12 a1( 7)499712 812-ihw d hcaivei et a n wefesac sils lthgrf yt moo ehredllav seudesu ni LEHS79LX .2-toN T :et ehlubadetaota cimgiew sthtahtera esu am ded ytaivrf et mo ehtca lauulavni esac fo eeps laicosi epotfo sg.e rU .uinaro mulP inot .mu>>1#hC > kceopeRdetrtiw ac hlucldetaned ytis440_.1 5 01 0. 0.0 A 1 0 0 0 1claCtalua deR dnrope detsneD yti xDffiDb re.. y F$ cehC k nI ehtaediac l ,eshtobtad ti a smeuohsb dlht eas ew emihti a nlams llot nare .ecn fI ,to ehtsaers noluoheb delc .ra>>1#hC > kceopeRdetrdna laC aluc det Z540_.0 1 0 0. 0.1 A 1 0 0 0 1claCtalua deR dnrope detiD Zreff yb ............ F$ itaR o nI ehtaediac l ,eshtobtad ti a smec(Z()claZ & per(etro ))duohsb dl eeht mas I .eon ft ,tr ehosaeof nht rid ereffecneohs dluc ebraelnA .axe elpm si ehtutisoitahw n ereTALPg NOsevi= Z w 1 neh ehtgorp marnnacw to kro tuop a epor.Z rtoN A :etrel0_ s ,14240__ & 540 nacborpylba eb ongi dernehweht ler nave tlav seuffidb reht yas ef emotca .r>>1#hC > kceopeRdetrneD ytistiw ac hlucldetaned ytisorf *Z m WM640_.1 5 01 0. 0.0 A 1 0 0 0 1opeRdetr ,Z a WMD dnlac(a )cI ernocntsis tne.... F$ c(D )cla sa clactaluf de mor ehtoperdetra Z M dnsi Wmoc erapof doc rsisncnet ytiw ht her etropd delac( .)c>>1#eT >S tsoFmulumriG a nev740_.0 0 0 0. 0.0 A 1 1 0 0 0FmuSumroN alG tonevi... ........................ elP esa! oDehT muS mrof,aluroc pseridnow gn hti ehteioMofytlumrs ,aluoheb dvig .ne>>1#eT >M tsteioroFyalumviG ne840_.0 99 09 0. 0.9 I 1 1 0 0 0eioMoFytlumroN aiG t nev........................ elP esa! oDehT ioM ytemrof alue.i(ht .ps eficetaci noit fov ehoiras suicepi seht n erts utcu )eruohsb dlig e nevt niC eh .FIaxE elpm(' :2 dC,3)+6C( C6N -3 r ,2)2H(2')O >> #hC > kceclaCtaluD deisne. yt .TG 0.1940_.0 0 0 0. 0.1 A 1 0 0 0 1claCtaluD deisnel yt ssenaht0.1 mcg . 3-........ F$ cehC kehT lac aluc detsned ytilliwtiw a h wefecxeoitpb snal eregraht .1 n .0s A llamv reeulayam dni taciie ereht na ocnielpmm etledo ro ocnicerr tmys rtem( .y.g.em a issi' gn'rab ni 1-P.cte )>> #eT >f tsm roig u nev1,0[ ]050_.0 0 0 0. 0.0 A 1 1 0 0 0osbAitprC noffeoeicim tnoN uiG t nev............ elP esa! oDehT nil raeosbaitprc noffeoeicic tnerronopsgnid ot ehtfmuSumros alluoheb dvig .ne>> #eT >f tsd roefficnerum efic(iw )m htac(u )cl ]%[150_ 1 5 01 A 1 0 0 0 1c(uM)cladna (uM )FICtaR D oieffif sr mor 0.1. yb F$ % nI ehtaediac l ,eshtobtad ti a smeuohsb dlht eas ew emihti a nlams llot nare .ecn fI ,to ehtsaers noluoheb delc .ra>> #eT >f tss roicepacifnoitsba tpro noirrocitcem noohte0[ d ]1,250_.0 99 09 0. 0.9 A 1 1 0 0 0ofnI no osbAitprC noerrooitceM ndohttoN viG . ne elP esa! oDehT ert emtam/tnohtefo dsba tpro(noirrocitce )nouohsb dlig e nevlpxetici .ylteS xe_ _ltposba_tprrrocitcet_no epy' otenonehw on nroc tcer noid si.enohtO r regoceezinav dseulera sp' cs-i,'name' irip'lacm' ,itluacs- ,'ner' ledf ,'fana'ityl'lacn' ,remulaci' ,'suagnais .'>> #eT >f tss roicepacifnoitatx id_lsnem_noi nim1,0[ ]350_.0 2 0 0. 0.2 I 1 1 0 0 0iniM mumsyrC latemiDoisniM nnisso( grE r)ror... elP esacehC kehT ams sellrc tatsyid lsnem noiuohsb dlus eilppi deht nIC e .FehT pxe etceav d euluohsb dl a elaermun rebe.i(on ..0 tmm53 )>> #eT >f tss roicepacifnoitatx id_lsnem_noi dim1,0[ ]450_.0 2 0 0. 0.2 I 1 1 0 0 0ideM musyrC latemiDoisniM nnisso( grE r)ror... elP esacehC kehT dem muisyrc latemidoisnhs ndluo eb ppusdeil ni eht.FICehT pxe etceav d euluohsb dl a elaermun rebe.i(on ..0 tmm53 )>> #eT >f tss roicepacifnoitatx id_lsnem_noi xam1,0[ ]550_.0 2 0 0. 0.2 I 1 1 0 0 0ixaM mumsyrC latemiDoisniM nnisso( grE r)ror... elP esacehC kehT ral tsegyrc latsmid isnes noluoheb dpus eilpni deht FIC .ehT pxe etceav d euluohsb dl a elaermun rebe.i(on ..0 tmm53 )>> #eT >f tss roicepacifnoitatx ar_lsuid,0[ ]1650_.0 0 0 0. 0.0 I 1 1 0 0 0syrC latidaRM suissif gnS rorehplaciroC tcer noi elP esa! oDhpS cirec laerrooitcof nba rprosnoit si operdetrhT .ar esuidesu si dton pus eilp .d>> #eT >f tsc roerrooitcof nba rprosnoiteen ded750_.1 1 1 2. 3.1 A 3 0 0 1 0rroCitcef noA rorosboitpeR nriuq de(TR )pxe... F$ ! oDuoY vah ni eacid dettaht na osbaitprc noerrooitcah non seb ta neilpp .dee_( ltpxsba_tproroc_tcer_noiepyton' )'enoH .evewt ,rp ehiderdetclav seu foimT & nxamTab , dest noc ehtsyrd laneminoisig s nevt niC eh ,FI erafus icifltnenu yauqeht la tarosboitpfe ntcefpa sraep ot s ebingiacif .tnehT ofer ,er ehtlppataci noia foius lbatba eprosnoitroc tcer noiluow dppa raeb oter eriuq .deoslAehc t kc tah ehtsyrc latemidoisng snnevi ni ehtFIC od rperneseht tca elautyrc latsmid isne snoc saesola ylop sbiss .elanI rucceicaeh sc erl na daea otoop rp rcidenoit fo nimTT & xam dnaevigsir ot eeht a estrelI .shs tdluoron llameb ysop lbisot etse tamiht e eyrc latsmid isne sno2 otced lamialp .secuoR e hgmitsseta ot ylnod 1 mice laalp m ecb yaot eni ouccaetar ot vorp ediilerelbatse tamio semT f& niamT .x>> #eT >f tss roicepacifnoitamT 0[ x ]1,850_.0 0 5 5. 5.0 A 1 1 0 0 0ixaM mumnarTsimsnoiscaF rotssiM gni............ ? ehT xaM mumiart imsnoissaf nrotcohs dlus ebicepdeif ni ehtesacc a errooitc nrof sba tpro noi sawenodhT .i siON sht Tav e eultaht si clactalu detua tamolaciw yl htiLEHSw LX nehIS ai EZrtsnitcui noig s nevt niS ehXLEH Lsni curtnoitlif T .ev eheulaer stropb deHS yLXLEper esert tnE ehCEPX DETroc tcer noignarS .e emorrocitcep noakca segg.e(AS .SBADiw )p llivor edlno no yr' etale-eviroc tcer-noitcaf.'ro nI hcussac ,sexamTohs dlu ebvig a nemT se-xacepx det dnanimTr = tale-evirrocitcef-nootca * rxamT .>> #eT >f tss roicepacifnoitimT 0[ n ]1,950_.0 0 5 5. 5.0 A 1 1 0 0 0iniM mumnarTsimsnoiscaF rotssiM gni............ ? ehT niM mumiart imsnoissaf nrotcohs dlus ebicepdeif ni esacc a errooitc nrof sba tpro noi sawenodhT .i siON sht Tav e eultaht si clactalu detua tamolaciw yl htiLEHSw LX nehIS ai EZrtsnitcui noig s nevt niS ehXLEH Lsni curtnoitlif T .ev eheulaer stropb deHS yLXLEper esert tnE ehCEPX DETroc tcer noignarS .e emorrocitcep noakca segg.e(AS .SBADiw )p llivor edlno no yr' etale-evirrocitcef-nootca .'rs nI hcuesacT ,s xamuohsb dl evig a nemT se-xacepx det dnanimTr = tale-evirrocitcef-nootca * rxamT .>> #RR >seT t060_1.1 .1 02 05 00. I 4 0 O 0 0 0itaRmT oT/xa nimpxE(-ot-)peRot( L )oegra... .... F$ ees CUI EW RaP-B seg>> #RR >eT ' ts160_1.0 .0 00 52 05. I 4 0 O 0 0 0xamTimT/aR n egntseT'RR oot raL . eg............ F$ ees CUI EW RaP-B seg>> #eR >lacsmT e& niamT x260_ 0 2 2 I 4 0 O 0 0 0cseR elaim(T& )nm(T )xa. yb.................... F$ moS e( eripmlacioc )cerrnoitcap egake( s .g.ADAS )SBlliworp edivlno no y eer' italc-everrooitcaf-nrotcI .'us nc hcsesamT ,s xaluoheb dvig a ne samT xe-xtcep( dec sauclaetalrf dt moc ehtsyrd laneminoisa )s dnimT = nalerevitroc-tcer-noitcaf* roamT .x>> #eT >f tsC rotsyrS la ezi360_.0 0 6 6. 0.5 I 4 0 0 0 1syrC lateziSkiL yle ootgraLof eeB rS ma ezi.... F$ mmelA f trc rotsyr slahtiw ta saelno tid esnem noiborpylbaoot ral f egt ro ehmoh negosuoerap fo teht r-X b ya maenehwesu of dad rocatcellnoitisu gnyrc latsnom rhcotamor deaidanoitnA .cxe itpew no llid ebcataellooitcsu n gnib a -atetlifa rea dnfus icifltneal y egrlloctami .roeeS sla C :oG.H.ibro( zt9991A ,) atcsyrCB .t ,550901901- .8>> #eT >f tsT roxam(G. )T .Enim( )460_.0 0 0 0. 0.0 A 1 0 0 0 0opeRdetrm(T )niG sitaert re nahopeRdetrm(T )xa . ! ehC t kc tah ehtulave seretnu derednxe_ _ltprrocitceT_nonim_dna xe_ _ltprrocitceT_noxam_vah on eeb tr nereve desi roht f erea sipyt argocihpe larorrrof eno fo sehtwt eti o.sme>> #eT >f tsa roilppibacytil fo mes(e)-iripmlacisba roc.[ .r]1,0560_.3 3 0 0. 0.3 A 3 0 O 0 0 0syrC latuqeRserimuN cireC laerrooitcum nimt*.. d F$ roF gih um hr * lav ,seumun cirea larosboitpoc ncerrnoitorp udec ser eracer emmodedn .>> #eT >w tshtehP reiderdetcdna peR etrorT dmsnaissiR noegnara sdI eitne lac660_.0 2 0 0. 0.2 I 1 0 0 0 0derPetcina deR dtropT de&nimxamTnaR I egtnedlaci ? cehC kehT erp tcida der dnrope detnartsimsnoisnar seg eranuofot d eb nediacit lihw i hcon sot t eb epxedetcIC . s'Fenegetariw dS htXLEH 79Loper trart imsnoissar nsegnsab o deht nrc eatsyid lsnemsnoipus eilpno deht ZIS ac E .drsohTav eseulvah on enihtot g od htiweht tca laurrocitce snorof sba tpro noia sailppt deht oad e :atyehtsuj er ttropeht PXE ETCEar D.egnmoS oc ecerrnoitcap egake( s .g.ADAS )SBlliworp edivlno no y eer' italc-everrooitcaf-nrotcI .'us nc hcsesamT ,s xaluoheb dvig a ne samT xe-xtcepa deT dn nimer =italc-everrooitcaf-nrotcT * .xam>> #nI >erusaht im tuminid msnem noisselxam mid isne no760_.0 0 0 0. 0.0 I 1 0 0 0 1ixaM mumemiDoisneL nM ss .nilatXmiD isne. no.... elP esacehC kniM mumi na ixaM mumemidoisna snl erlekixe ynahc degt niC eh .FI>> #eT >f tsF ro 000claCpeR/etroid dreffecne860_0.0 01 11 0. 0.0 I 1 0 0 0 1opeRdetr00F iD 0reffrf sC modclaro( siM gnis...) elP esacehC k nI ehtaediac l ,eshtobtad ti a smeuohsh dl eva ehtemaslav .eun fI ,toeht aer nosuohsb dllc e.raer A osaeim n thgt ebo ehuptuyb tEHS LXL fo upopitalp nomarareteot seht FIC tiw no ht yld owmice.slatoN S :eXLEHoc Lstnueht mun rebe fotcelsnor ni ehttinulec T .lr ehluse tliw ni lneg lare eb i nagetn .resihT si oslaeht mun rebcehc dek rofereh .ehT ffo aicied linifnoitlac f sl' ro ehTeffevitcun erebm fo celenortni seht yrc latsinu ec tc llrtnotubi gniF ot000( .')m tIc yaatnod niepsioisr nnoc birtoitua sni dnac slucldeta:sa 0(F )00 [ =mus(r~f 2^)~ + ^mus(i~f 2^)~^] ^^2/1r~f = ~laerrap fo teht acs rett gnitcaf srot taateh0 = i~f = ~gamiraniap yo trht fcs eettagnircaf srot ta teht = a 0>> #eT >f tsl rolebatiw tuohmun cirep la tra960_.0 2 0 0. 0.2 I 1 0 0 0 1motAbaL w leohtiN turemulaciraP .. t............ D A$ ! otcA rC a.tsytoN f seA roohtur sriuqe sermotabal slec otatnoa nimun cire larap E .t .g.al A lebt fot eh epy 'O'uohsb dlig e nev' sa.'1OihT si ston cen asseylirr a iuqeemerf tno rorehtuoj lanr .s>> #eT >f tsd roilpuetacbal sle070_.0 0 0 0. 0.0 A 1 0 0 0 1lpuDtacitA ecimobaL o leNI n TUP................ A$ehT FIC noc niatud scilp etaebalp slnisoni gpretaternoitorp melbof s rALP /NOTCEHCD .Kvireg deemoe yrtRELAm STh ya evaiehtro rnigi ni sihtorp melb .>> #eT >f tsu rotninrprebatel elleba s170_ 0 0 0 A 1 0 0 0 1ninUpretater elbmotAbaL o lenI n tup............ A$ehT FIC noc niatal sslebsop gniborpsmelrof ALP /NOTCEHC .KaxE elpmal : leb 1NHhtiw on tacsirett gn epyofnitamr noippusdeil .laV tadi noia sitrob .de>> #eT >f tse roertxf emtsriiew ithgp gnmarareteHS( LXLE )270_.0 0 1 2. 3.0 A 2 0 0 0 1LEHSF LXtsriaP emar retW ni THGsunUllauaL y.egr F$ opeR trehT rif p tsmararete no ehtLEHSw LXhgiegnitnil ah ena scxe itpelano ylral v egeulahT .m sii yacidn etahtiei reorpm replferitces no'.u.ro s na ernuvlosp delbors me hcum saessiwt dinni .gn>> #eT >f tsi ronocntsisycneoc' rtsnev 'susr-H' motAer senif 'd370_ 0 0 0 I 1 0 0 0 1ta-H smo,fertub yh_ gordt_netaertnemper etrosa d C A$kcehehT rts utcuc eratno sniifer denrdyhnegoota .smewoH rev ehtatadeti mer_ enif_sl_rdyhnegoert_emtah tnt sav eheulaoc' rtsn .'ehT lav ' eueximi 'dom sa erorppairp .et>> #eT >f tsO ropuccycnauqe 0 la 0.470_.0 1 0 0. 0.1 A 1 0 0 0 1uccOcnapaP yemar ret.0 =of 0.. r................ C A$kcehehT FIC noc niatna sota iw mo htpucc ycasselaht .0 n1000>> #eT >f tsO ropuccycnaerg retaaht .1 n 0570_.0 0 0 0. 0.0 A 1 0 0 0 1uccOcnapF$ yerg retaaht .1 nof 0.. r.... A$ehT FIC noc niatna sota iw mO htpuccycnaerg retaaht .1 n .0>> #eT >f tsO ropuccycnasel ht s1 naf 0.a ro mots noicepp latiso noi670_.0 1 0 0. 0.1 A 1 0 0 0 1uccOcnapF$ ysel ht s1 naf 0.S roop.p. s A$ehT FIC noc niatna sota is mnittno gs a icepp latiso noihtiwcco napu yceps ifica deel st ss nah.0.1ihT si stfo a nere n ror dna ehtusero tlht f enoc isufo noht fon enoito' spuccycnana 'p' dlupooitaap nemar'rethT .if e tsrohs dlu1 ebf 0.a roluf o ylpucc deietishT .al erettlum lpit sei ehttis ys-etemmw yr hti ehtuccocnapT .y,suhrof f a yllucco eipuis do et a nrim rornalpht eis es-etemmy yrtlliw eb 5.0.1 * = 0.5.0toN a :eorw o gnpuccycnamun reblliwael ot d na ocnicerrxe ttcep deehc acimof llumr .a>> #eT >f tsN roI-nogetn larfo #ota i smnU nC ti lle770_.0 1 0 0. 0.1 A 4 0 0 0 1tinUllecnoc niaton sni-negetun rrebm fo mota.. s elP esacehC kehT inu ec-tc llatno snion ani-negetun rrebm fo motafo sg a neviota yt m .eplaV r diosaei snulcnp editrayllacco eipus( devlo )tnetisna sus ditsbitutlanosid edro .r>> #eT >f tsi ronocntsisycneeg' 'mosrev' suH onotA- 'sm870_ 0 0 0 I 1 0 0 0 1H oNota- ,sm tublos_oituyh_ngord sneoperdetr sa C A$kcehehT rts utcuc eratno snih onordy negmotaH .svewot red eh atametita_ s_mosetilos_oituyh_ngordh net dav eheulaeg' .'moihT av s eul sikil yle ehtLEHSd LXuafea tls dnluoheb dper ecalyb d'.' .>> #eT >f tsi ronocntsisycneim' 'dexrev sus on'tA-H'smo970_ 0 0 0 I 1 0 0 0 1H oNota- ,sm tubdyh_egorrt_nmtae tneoperdetr sa C A$kcehehT rts utcuc eratno snih onordy negmotaH .svewot red eh atametier_ enif_sl_rdyhnegoert_emtah tnt sav eheulaim' 'dexhT .v sieula si kil yle ehtLEHSd LXuafea tls dnluoheb dper ecalyb d'.' .>> #eT >m tsmixas mutfihrre/ ro080_0.0 .0 50 01 02. A 2 0 1 0 0ixaM mumfihSrE/t ror............................ F$ noC grevecne fo ehtiferemeni tnrp sdevotiw a hsolcot erez hs o/tfiorre rlav f eua ror llnifep demarareteS .s hcuoc arevncnegsi esae yliihcadevetiw a h wefiddanoitr lanifenemeyc tselc ta ttilc el.tsotoN S :e emoLEHS9-LXev 7oisrd snon ola t wol rofagenevitalF p kcmararetelav .seunoC grevecne ni hcusc a esa yamn ebreveaer dehcceb esuaeht alF p kcmararetelav i euer s tesz ot.ore>> #eT >f ts roixam mumfihsre/t rorevig n180_0.0 .0 00 00 00. A 1 0 0 0 1M oNmixaS mutfihrrE/G ronevi... ................ elP esa! oDm A mixas mutfihrre/s roluoheb deps ifici dero n redj otegdunoc grevecne .>> #eT >f tsr roosaelban1R e280_1.0 .0 00 51 02. A 2 0 1 0 0hgiH 1R ulaV.. e................................ F$ opeR trh A ehgiht ru nalaus 1R idnietacie sreht na usnicifftneidom o leop r roauq ytiltad .a>> #eT >f tse roertxs emnoceew dthgi gniarapetemS( rXLEH )L380_.5 52 05 0. 0.0 A 2 0 0 0 1LEHSS LXnoceaP demar retW ni THGsunUllauaL y.egr F$ yhW ?ehT ces dnoarapetemno reht EHS LXLgiewnithil gh ena saxe ntpecanoi yllral v egeulahT .m sii yacidn etahtiei reorpm replferitces no'.u.ro s na ernuvlosp delbors me hcum saessiwt dinni .gn>> #eT >f tsr roosaelbanRw e 2480_2.0 .0 50 53 54. A 3 0 1 0 0hgiH2Rw laV ( eu.e.i0 > )52.... ................ F$ opeR tr2Rw liw ni lneg larevah a eulavwt e ecit fo tahR foiw 1r htnifenemeno t**F .2giS ifintnacl ylegraav rseulusu ylladni taci a eroopfer meni tneedom .lslA hc o kce rofcanunuoc det rofniwtgnin .>> #eT >f tsd rouafeS tlXLEHew Lthgi gniehcs em580_ 0 01 01 A 2 0 0 0 1LEHSd LXuafew tlhgiegnithcs emen sio tomitpdezi elP esacehC kehT iew ithgs gnmehcsi euof t dneb ofel ta teht EHS LXLafed.tluihT ed sluafsi tcer emmodednrof eht erp imilyranrts utcur ernifeneme .t tI u simocn nomtahtiht nu sitpoezimew dthgivig t seb eh tseanifer leniftnemser .tlu>> #eT >f tsr roosaelban S eoT( oL o )w680_.0 0 4 6. 8.0 A 2 0 0 0 1asnUfsitotcaS yrlaV ( eu ooT woLN roG tonevi.. ) F$ cehC ks S luohni dneg lare eb solcot ea 1 ht tne efo dr a nifenemeiw ta htorp repiew ithgs gnmehcI .eon ft ,terehgim b this efingnacinu toserdevlorp melb stiw ht hom e.led>> #eT >f tsr roosaelban S eooT(giH )h780_.2 4 0 0. 0.6 A 2 0 0 0 1asnUfsitotcaS yrlav ( eu ooThgiH.. )............ F$ cehC ks S luohni dneg lare eb solcot ea 1 ht tne efo dr a nifenemeiw ta htorp repiew ithgs gnmehcI .eon ft ,terehgim b this efingnacinu toserdevlorp melb stiw ht hom e.led>> #eT >f tsr roosaelbanaD e/ atrap temar reoitac( rtne )o880_.01 21 01 5. 7.6 A 3 0 1 0 0rooPtaD / aaraPetemaR r oit.................... F$ etoNehT tad ap/aemar retitarhs odluo ni eneg larh ebehgiht r1 naof 0 a rlauq ytirts utcud erreteanimnoithT .r sioitanac eb rpmidevo yb tonifergninH-C rap tema sreehtoht rr nanidino geht c riirraa re.mot>> #eT >f tsr roosaelbanaD e/ atrap temar reoitaon( ec-nortnZ( ) xam81 < )980_.31 81 52 0. 0.5 A 3 0 1 0 0rooPtaD / aaraPetemaR r oitamZ( < x )81........ F$ etoNehT tad ap/aemar retitarhs odluo ni eneg larh ebehgiht r7 narof q a ilau ytted imreitano no a furtsrutcoc eiatngninota w sm htiel Zt ss nah .81ihT ar s oit naci eborpm devn ybr tonife gni H-Carapetemo srrehtaht ir ngnid no iehtac reirrta r .motoN T :en ehebmufo rfer tcelsnoiesu ni diht ar s oitt sin ehebmubo rniat de yb euaLorg a puarevgnig .>> #eT >f tsr roosaelbanaD e/ atrap temar reoitaon( ec-nortnZ( ) XAM81 > )090_.01 61 02 5. 0.5 A 3 0 1 0 0rooPtaD / aaraPetemaR r oitamZ( > x )81........ F$ etoNehT tad ap/aemar retitarhs odluo ni eneg larh ebehgiht r1 naof 0 a rlauq ytited imreitanf noa rorts utcuc eratnoninieh g yvamotaiw sZ ht XAMaerg retaht 71 nhT .r sioitanac eb rpmidevo yb tonifergninH-C rap tema sreehto raht ir ngnid no iehtac reirrta r .mo>> #eT >f ts' row-oNlevatgneig h'nev190_ 0 0 0 A 1 1 0 0 0W oNlevatgneof h dnuC ni- FI7.0 3701gnA ssA demu elP esacehC k oN evaWgnels hticepacifnoituof i dnht nIC e .F>> #eT >f tsw rolevatgneyt h[ epM,uCgA,o ]290_ 0 0 0 A 4 0 0 0 1cehCW :klevatgneig h nevn siC toaG,u,oM,K gA.. a F$ .gnAraW gninps :fice deievawgneli hton suC t oM,A roaK gdar itai .nolaV e dipecxnoitra seN eortuna nyS drhcnortoad n .at>> #eT >f tsi ronocntsisycneim' 'dexrev sus on'ifer denop Hitis'sno390_ 0 0 0 I 1 0 0 0 1s oN s'uH nosop-oiti ,sniferemenr tnrope det. sa A$ehT im' 'dexpyt yH egorda ne motiferemeni tner strop( deLEHS9-LXed 7luaf .)twoH reveon ,dyH egorta n smohtiwerf yleifer denisopnoitra sof e dnut ni ehFIC iL .ylekht ,av e eulnoc''rts ro fer'f 'U ror_' nifesl_edyh_egorrt_nmtae'tneliw eb lrom pa eporptaire( e .g.nehwlla dyH egorta n smoevaheeb er nenifni deht dir gniedom no iehtac reirrta r.)mo>> #eT >f tsm romixam/muminir mudise lausned ytiitar o490_.2 4 0 0. 0.8 A 2 0 1 0 0itaRfo oxaM mumiM / miniR mudise lausneD yti.... F$ opeR trehT tar o oiht fam eumixna mim duminer mudisd laisnee ytrucxnoissi sunu laushT .m sithgidni tacinu eoccaetnuof dwt rinnio gnim rnissta g smo.e( a .gcossetaiiw dd htrosieredos dnevl .)t>> #eT >f tsr rodise lausned ytiixam mumevig0[ n ]1,590_ 0 0 0 A 1 1 0 0 0R oNdise lausneD ytiixaM mumeviG.. n............ elP esa! oD oN iserlaudele ortced ntisnam yumixig m nevC ni .FI>> #eT >f tsr rodise lausned ytiinim mumevig0[ n ]1,690_ 0 0 0 A 1 1 0 0 0R oNdise lausneD ytiiniM mumeviG.. n............ elP esa! oD oN iserlaudele ortced ntisnim yuminig m nevC ni .FI>> #eT >m tsmixar mudise lausned ytipeR(etro )d790_7.0 1 5 0. 0.2 A 2 0 1 0 0graLeR etropM de .xaoP( itis )eviseRlaudneD ytis F$ 3-AeseR audied ltisnam yumixal mregraht xe ntcep .desihTgim b thac edesu yb ser audiba lprosnoittra cafe ,stcanunuoc det rofniwtgninrw ,lgnosa yngis deota yt m sep dnaehtoom r ledorre .sr>> #eT >f tsm rominir mudise lausned ytipeR(etro )d890_7.0 1 5 0. 0.2 A 2 0 1 0 0graLeR etropM de .nieN( itag )eviseRlaudneD ytis F$ 3-AeseR audied ltisnim yuminal mregraht xe ntcep .desihTgim b thac edesu yb ser audiba lprosnoittra cafe ,stnorw ylgissadengota yt m sep dnaehto rdom e lerorr .s>> #eT >f tsm rominir mudise lausned ytisselrez 0[ o]1 ,990_.0 0 0 0. 0.0 A 1 0 0 0 1iniM mumgeN(vitaR )edise lausneD yti.EG.! 0 ...! F$ 3-AekiL yleetniahcrdegnxam mumidna nim mumilav .seutlA anreevit ,yl ehtinim mumiserlaudned ytissah eht nu( ekil )ylulav erez .o>> #eT >f tsi rofusnicif tneigidf sts roicepp la1 so& 3/3/2 ni oc-x.dro101_ 0 0 01 A 2 1 0 0 0imiL detcerPoisi-x nroocanid etS A$epsu :tc B$ ! oDarF oitco snht fyt e1 epa 3/2 dnf 3/t rop ehtisoanoiap lemarsret fo ota i smps naiceop litis snouohsb dlrp edivow de htiffuseicid tntigi .s.i( 0 .e666.a 760 dn333..)33>> #eT >f tsi rofusnicif tneigidf sts roicepp la1 so& 3/3/2 ni oc-x.dro201_ 0 0 01 A 2 1 0 0 0imiL detcerPoisi-y nroocanid etS A$epsu :tc B$ ! oDarF oitco snht fyt e1 epa 3/2 dnf 3/t rop ehtisoanoiap lemarsret fo ota i smps naiceop litis snouohsb dlrp edivow de htiffuseicid tntigi .s.i( 0 .e666.a 760 dn333..)33>> #eT >f tsi rofusnicif tneigidf sts roicepp la1 so& 3/3/2 ni oc-x.dro301_ 0 0 01 A 2 1 0 0 0imiL detcerPoisi-z nroocanid etS A$epsu :tc B$ ! oDarF oitco snht fyt e1 epa 3/2 dnf 3/t rop ehtisoanoiap lemarsret fo ota i smps naiceop litis snouohsb dlrp edivow de htiffuseicid tntigi .s.i( 0 .e666.a 760 dn333..)33>> #eT >f tsa rotiddanoirt llsnaoita lanmmysyrte,0[ ]1 401_ 0 0 0 A 1 0 0 0 1 ehTopeRdetryrC latssyS metI sinocntsis tnehtiw C A$kcehehC t kcr ehrope detsyrc lattsysa meniagt tsr ehrope detcapsrg e.puotlA anreevit ,ylc ontsyrs laetsyaw mer strop .de>> #eT >f tsa rotiddanoirt llsnaoita lanmmysyrte,0[ ]1 011_.0 0 5 5. 999 A 2 0 0 0 1SDDAD MYceteP stnetolaittaL ecitneC iret. gn.... ? cehC kseT f stm roessiys dtemma yrd er enohtiwDDA ,MYS na apxedednSIM MYS )C(olc .ensehTet e stsnrawrof sim desp roisso elbhgih( reuesp )odmmysyrte ni eht rts utcu laredomi( l .e.esabno deht ooc nidr etaatad .)olC e esimaxitano noht fis etaut noih ta dnai sicidndeta ni edroot rorp d/evrpsi evo ehtussiu( elausi yloc nnibmoitaiw nt htr ehelfeoitcad n.)atpeR trop nonetolaitsp( odueaer/l )littac ecetnegnir ro lleclah gniv .toN H :eota-a smd dnrosieredta d smo era tonekatni na otuocci tnht net e.sts>> #eT >f tsa rotiddanoiec lertn fo mmysyrte,0[ 001 ]111_9 0 59 001 A 2 0 0 0 1SDDAD MYcete( stuesP )odtneCo eryS ftemm. yr.... I$ tiF%seT f stm roessiys dtemma yrd er enohtiwDDA ,MYS na apxedednSIM MYS )C(olc .ensehTet e stsnrawrof sim desp roisso elbhgih( reuesp )odmmysyrte ni eht rts utcu laredomi( l .e.esabno deht ooc nidr etaatadC .)esolaxe animnoit fo ehtutisoitata nnah si ddni tacii dero n redp otevorsid/vorpht esi e eussu( llauni ymoc anibnoittiw ht her ecelfnoittad .)aihT LA s TREoper stra notop itnea latiddanoip( ldueser/o )laevnioisrec nertn .p A duesec-oertnyam eb ocnitapmelbitiw xe hitsis gnemmy yrtmelestne .ihC larelomelucra sni epmocbitaw el htii narevnnoisnec .erttoN H :eota-a smd dnrosieredta d smo era tonekatni na otuocci tnht net e .ts>> #eT >f tsa rotiddanoiys ltemm[ yr1 ,0 ]211_5 0 05 001 A 2 0 0 0 1SDDAD MYceteA sttiddanoiP( lduesS )o.mmyelE ...m C A$kcehseT f stm roessiys dtemma yrd er enohtiwDDA ,MYS na apxedednSIM MYS )C(olc .ensehTet e stsnrawrof sim desp roisso elbhgih( reuesp )odmmysyrte ni eht rts utcu laredomi( l .e.esabno deht ooc nidr etaatadC .)esolaxe animnoit fo ehtutisoitata nnah si ddni tacii dero n redp otevorsid/vorpht esi e eussu( llauni ymoc anibnoittiw ht her ecelfnoittad .)aihT LA s TREoper strp nonetolaitdda oiti lanesp(/odulaeror )itata no sex dnarim sror . nI iddanoitp( ,dueser/o )lattal ecitnecnirert/glsnaoitaa snr errope det sa ,A C ,B,I , ,X Z ,Y.S ,eH( S erats sdn rofceps lai dna tonevoc dert yb eherp idect gnsepyF .) lluated slit nos ehautinoit ta dnahohs dlug ebnael deorf na mtca lauTALPA/NOYSDDur M .nihC larelomelucra sni epmocbitaw el htii narevnnoisnec ert( rodilglp)esena .toN H :eota-a smd dnrosieredta d smo era tonekatni na otuocci tnht net e.sts>> #eR >tropweN aps g-ecpuorgus tsegb deDA yMYSD311_9 0 59 99 A 2 0 0 0 1SDDAS MYeggu stsssoPelbiesP /odu weNcapSrg e.puo C A$kcehseT f stm roessiys dtemma yrd er enohtiwDDA ,MYS na etxedednSIM MYS )C(olc .ensehTet e stsnrawrof sim desp roisso elbhgih( reuesp )odmmysyrte ni eht rts utcu laredomi( l .e.esabno deht ooc nidr etaatadC .)esolaxe animnoit fo ehtutisoitata nnah si ddni tacii dero n redp otevorsid/vorpht esi e eussu( llauni ymoc anibnoittiw ht her ecelfnoittad .)aihC larelomelucra sni epmocbitaw el htii narevnnoisnec ert( rodilglp)esena .roF na maxe elpr forope detuesps-odemmy yrt ees.A.IezuGte i,la 02( .)20tcA rC a.tsy85C 1m ,m-14.341toN H :eota-a smd dnrosieredta d smoe.i(ta . smohtiwpop talu noisselaht .1 na )0n ert tonekatni ca onuocni teht set .stsihTyam tra cifillai yael ot ds a emmy yrthgiht re nah ehtutcao la .entoN A :esmotera ert deta sa ivaht gns eh emamotapyt ni edro t reac o hctrec niatpyt o seid fdroso reni rrroc tcemotapyt sa engistnem .>> #eR >trop no SDDAp MYlbor me411_ 0 2 2 A 2 0 0 0 1SDDAC MYdluoton eR( noC)urtsP tceporpS rgecapuor elP esacehC kDDA MYS sahborpsmel ot ocerrtsn tcups a ecauorgrf pt mos ehemmy yrtepo itarf nodnuo ni ehtmmysyrtepxe ednaoc didroetantes hT .er enosaieb gntie rehrtnitacida eitidlanod ylcete detuesps-odemmy yrts rooiree surorr s ni ehtatadtes .>> #eT >f tsn roc-notsyrollaparg cihtneco erys ftemm[ yr1 ,0 ]00511_5 1 0 00 001 A 5 0 0 0 1SDDAD MYceteN strcnoatsygollhparI cirevnnois... I$ %seT f stm roessiys dtemma yrd er enohtiwDDA ,MYS na apxedednSIM MYS )C(olc .ensihTELA r TRropeo stol n lacevnioisrys ntemm ,yr tonpmocbita eltiw ht her etrops deecaporg-s puemmy.yrttoN H :eota-a smd dnrosieredta d smo era tonekatni na otuocci tnht net e .ts>> #eR >troporP melbtiw ys htemmo yrarep rottnys xa911_ 0 0 0 A 1 0 0 0 1borP melhtiweht nyS xata fomyS rtempO ytare.noi A$ cehC ks A emmy yrtrepooitahs ndluo eb cepseifini deht FIC tie rehhtiw tuoaps secb roewteq neetou .s>> #eT >f tsc roisnonetss_ temmy_yrtcapsrg_e_puoemanM-H_dna myS pO m p021_ 0 01 01 A 1 0 0 0 1opeRdetrGPS A$ RcnI isnonetsiw tE htilpx tic B$ cehC kapS g ecpuormys rtemhs ydluo eb vorpdedi ni eht FIChtobpxe icil ylthtiw a ys_ temme_yrviuqsop__sa_ zyxpooldna pmi icil ylthtiwys_ temms_yrecaporg_n_pu-ema.M-H nA sunu launon(ats-radnc )dciohfo eiro nig yamoslaiar t es sihRELA .TelP esacehcna kxE dialp .n>> #eT >f tsv rodilays_ temms_yrecaporg_n_pu_ema M-H121_ 0 01 01 A 1 1 0 0 0avnI dilmys_rtemps_y_ecauorgan_pH_em. M-........ $ hC A kcemyS rtemni yeht FIC ohs dlup ebivor dedhtobpxe icil ylthtiw a ys_ temme_yrviuqsop__sa_ zyxpooldna pmi icil ylthtiwys_ temms_yrecaporg_n_pu_ema.M-HseT of tav r dilmys_rtemps_y_ecauorgan_pH_ems M-obmy .l>> #eT >f ts? roys_ temms_yrecaporg_n_pu_ema M-H221_ 0 0 0 A 1 1 0 0 0_ oNmmysyrteaps_g_ecpuorman_-H_eiG M nev........ elP esa! oDmyS rtemni yeht FIC ohs dlup ebivor dedhtobpxe icil ylthtiw a ys_ temme_yrviuqsop__sa_ zyxpooldna pmi icil ylthtiwys_ temms_yrecaporg_n_pu_ema.M-HseT of tim rnissi( g .e._ )?mmysyrteaps_g_ecpuorman_-H_eys Mlobm .>> #eT >f tsI roretnterpelbaapS G ecpuormyS rtem y321_ 0 0 0 A 1 1 0 0 0ninUpretater elbI ronocntsis tnecapSrG e puoofnI .elP esacehC kmyS rtemni yeht FIC ohs dlup ebivor dedt niC ehb FI htolpxeticiw yl hti ays_ temme_yrviuqsop__sa_ zyxpooldna pmi icil ylthtiwys_ temms_yrecaporg_n_pu_ema M-H_ rommysyrteaps_g_ecpuorman_-H_ela_M .tseT of tnu retnierprlbatro ecni isnonetspS t ecauorgni pmrofoita .n>> #eT >f ts_ rommysyrteuqe_p_via_soyx_srp znese t421_ 0 0 0 A 1 1 0 0 0ninUpretater elbA ronesb_' tmmysyrteuqe_p_via_soyx_s 'z ? cehC kmyS rtemni yeht FIC ohs dlup ebivor dedt niC ehb FI htolpxeticiw yl hti ays_ temme_yrviuqsop__sa_ zyxpooldna pmi icil ylthtiwys_ temms_yrecaporg_n_pu_ema.M-HseT of tnu retnierprlbatro esba tnelpxeticimys rtemer ydroc s>> #eT >f ts? roys_ temms_yrecaporg_n_pu_emallaH521_ 0 01 01 I 4 1 0 0 0' oNmys_rtemps_y_ecauorgan_pH_em'llaviG . ne.... elP esa! oDtpO anoi yllceps yfi ehtllaHmys .lobehT laH ys llobmorp edivna sanu gibmsuoufed tini noit fos ehecaporg-s puemmy yrtrehwht eeH enamr -nuaM niugmys lobvaelr se moo rofetlatanr eviiohc sect foo ehigir .ng.E of .ps r-ecauorg2P pt ,1s ehwercixa si s ni eneg larekatot nioc dicn etiw ht h-b esixaoH .evews ,rtemosemi ti c siesohot n eb fihs det1 yb 4/ ni ehtxa-cd sicerinoit ot nirbuo ght ter eitalw no hti/12PT .cH eh llamys slobliw eb l P' 'by2dna P' cby2er 'cepsevit .ylfeR t reS :oH.R.,llaapS G ecpuortoN oitaiw na htxE ncilpO tiigir ;n A atcsyrC( .t1891A ,) ,73-715.525 o h :r:pttww//rk.watsie.ll.zhtL/hcs/KFwtfo/eranigsh/of_llabmys.slolmth>> #eT >f ts romys_rtemps_y_ecauorgan_pH_em llaorre r621_ 0 01 01 A 1 0 0 0 1orrEni r ro ninUpretater elbllaHmyS lob... .... B$A$ehC kcehT per etroaH ds-llobmysi luof t dneb o ni orrero rinu retnterpelba .feR t reS :oH.R.,llaapS G ecpuortoN oitaiw na htxE ncilpO tiigir ;n A atcsyrC( .t1891A ,) ,73-715.525 o h :r:pttww//rk.watsie.ll.zhtL/hcs/KFwtfo/eranigsh/of_llabmys.slolmth>> #eT >f ts romys_rtemps_y_ecauorgan_pH_em llasnocetsi ycn721_ 0 01 01 A 1 0 0 0 1lpmIticilaH yS llobmnI snocetsiw tn htilpxEtici B$A$ehC kcehT per etroaH ds-llobmysi luof t dneb ocni isnonetsiw tt hto ehd envire deorf ht mxe ecilps tiemmy yrtrepooita .sntlA anreevit ,ylH on-llabmysc lodluo eb ired devP ybOTALof Nht rxe ecilp tites fo mmysyrteepo itar.snoihT am seb yeht sac hw ea nenu nausuro lnigi si sohc .nefeR t reS :oH.R.,llaapS G ecpuortoN oitaiw na htxE ncilpO tiigir ;n A atcsyrC( .t1891A ,) ,73-715.525 o h :r:pttww//rk.watsie.ll.zhtL/hcs/KFwtfo/eranigsh/of_llabmys.slolmth>> #eT >f tsn ros-nodnat dracapsrg_e puottessgni821_ 0 01 01 A 4 0 0 0 1etlAtanreS enittof gnI r tupcapSrG e puo A$ $ oN B et12P a n/I dn a/2.ctetes gnitra sfo e netferperrevo dP rec/12dna /2C hw c neaht el t sdaa otolc res9 oted 0eergeb sa atelgn .>> #eT >f tsu rousunn las-nodnat dracapSrg e puoeman921_ 0 0 0 A 4 0 0 0 1sunU laucapSrg e puocepSeifi.. d................ C A$kcehehT per etrops d-ecauorgan pi emnu sausu .l>> #eT >f tsC rocibu a : b = c =031_ 0 0 0 A 1 0 0 1 0ibuC : cb ,ac & miD isne snoffiD. re........ .. elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsC rocibula : ahpeb == atmag = am 09 131_ 0 0 0 A 1 0 0 1 0ibuC : chplab ,a ate dnammaghs adluo eb D 09E getcaxelP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsT roogir/lanaxeHanog : l = a b231_ 0 0 0 A 1 0 0 1 0girTlanoxeH/nogaa ladna D b effi.. r............ elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsT roogir/lanaxeHanog : lhpla = aateb9 = 0331_ 0 0 0 A 1 0 0 1 0girTlanoxeH/nogaa laahpldna teb hs adluo eb D 09 geelP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsT roogir/lanaxeHanog : lmmag = a 021431_ 0 0 0 A 1 0 0 1 0girTlanoxeH/nogag laammaohs dlu1 ebD 02E getcax elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsT roarteanoga :lb = 531_ 0 0 0 A 1 0 0 1 0rteTnoga :lana a b duohsb dlqE e lau........ ... elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsT roarteanoga :lahplb = ateag = amm09 =631_ 0 0 0 A 1 0 0 1 0rteTnoga :lahplab ,a ateag & ammuohsb dl09 egeD elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsO roohtrmohr:cibpla = ahteb = ammag = a 09731_ 0 0 0 A 1 0 0 1 0htrOohrocibmla :,ahpteb & ammaghs adluo eb D 09 geelP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsM roconoinilom ct er nahna 1 elg ffod 09erge se831_ 0 0 0 A 1 0 0 1 0onoMnilc :cieroMaht no nnA e elgqenU lau0.09... elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsR robmohdeho lar = a = b c931_ 0 0 0 A 1 0 0 1 0mohRehoblard,a :& b a c n era toE lltcaxE yllauq elP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>> #eT >f tsR robmohdeho larhpla = aatebg = amma041_ 0 0 0 A 1 0 0 0 0mohRehoblardla :,ahpteb & ammagra aoN elA tqE l lauelP esacehC kmyS rtemoc yrtsntniano slec id lsnemsnoiera ehc dekc .>>1#us > no - asixaams o llim rniss g141_ 0 01 01 A 4 1 0 0 0o us a nxA -S sillam ro ssiM gni................ F$ .gnAehT us t noa ehixa-si sams o llim rnissT .gp eheser ecns fo s'uehw( erqer eriua )dv dneulaera ehc dekcuS .a s'ig s nevt ybd ehrffiotcaetem rfos rawtra efo e nethcumams relleht er nsila.cit>>1#us > no - bsixaams o llim rniss g241_ 0 01 01 A 4 1 0 0 0o us b nxA -S sillam ro ssiM gni................ F$ .gnAehT us t nob ehixa-si sams o llim rnissT .gp eheser ecns fo s'uehw( erqer eriua )dv dneulaera ehc dekcuS .a s'ig s nevt ybd ehrffiotcaetem rfos rawtra efo e nethcumams relleht er nsila.cit>>1#us > no - csixaams o llim rniss g341_ 0 01 01 A 4 1 0 0 0o us c nxA -S sillam ro ssiM gni................ F$ .gnAehT us t noc ehixa-si sams o llim rnissT .gp eheser ecns fo s'uehw( erqer eriua )dv dneulaera ehc dekcuS .a s'ig s nevt ybd ehrffiotcaetem rfos rawtra efo e nethcumams relleht er nsila.cit>>1#us > no hplams a llam roissi gn441_ 0 01 01 A 4 1 0 0 0o usla n ahpS llam ro ssiM gni................ F$ rgeD eeehT us a noahpl si lamsro lsim gnishT .rp eneseo ecus f( s'rehwer eriuq )dedna lav a euc erkceh .des'uS sa evigyb neht fid carfemot rettfoserawera tfo m ne hculams relnehtaer tsil .ci>>1#us > no atebms llam roissi gn541_ 0 01 01 A 4 1 0 0 0o useb n atS llam ro ssiM gni................ F$ rgeD eeehT us b no ates sillam ro ssim.gniehT erp cnesfo e'us w( serehqer eriu )ddna lav a euc erkceh .des'uS sa evigyb neht fid carfemot rettfoserawera tfo m ne hculams relnehtaer tsil .ci>>1#us > no mmagms a llam roissi gn641_ 0 01 01 A 4 1 0 0 0o usag n ammS llam ro ssiM gni................ F$ rgeD eeehT us g noamma si lamsro lsim gnishT .rp eneseo ecus f( s'rehwer eriuq )dedna lav a euc erkceh .des'uS sa evigyb neht fid carfemot rettfoserawera tfo m ne hculams relnehtaer tsil .ci>>1#us > no mmysyrteser cirt detllecgna el741_ 0 01 01 A 1 0 0 1 0o usyS ntemmC yrtsnoniarC de llelgnA)s(e... .... elP esacehC kehT s erluoheb d on .u.s no mmysyrtenoc artsdenilec na lselg .axE elpmoN : us a noahpleb ,a atg dnammarof tro hrohibmoys ctemm .yr>>1#us > no ,b,a ro - csixaoot ral eg841_ 0 01 01 A 3 0 0 1 0o usht nA$ eA - six( si)ooTraL . eg.... ...A F$ .gnehT us t nor ehrope detixa-si senu cepxldetal y.egr>>1#us > no hplab ,a ateg roammaoot ral eg941_1.0 .0 0 02 01 A 3 0 0 1 0o usht nA$ enA elgT siL ooegra... .... ...D F$erge eehT us t nor ehrope detlgnasi eoot ral .eg>>1#hC > kceuloV em051_5.0 1 0. 0.1 A 1 1 0 0 0uloVa emaC slucldetafiD sreforf ht mG tanevi... F$ -gnA 3 nA RELAsi Tssi deunehweht per etronu dc ti lleulovd emeffis sringiacifyltnorf ht mov eemullac aluc dett nob ehsisa fo ehtppusdeillec id lsnemsnoi .>> #hC > kce rof.u.s no uloV em151_ 0 01 01 A 1 1 0 0 0s oNe( u )dseviGno nloV emu.................... elP esa! oDsiM gnisu.s no .lec ov lemul .>> #hC > kce rofsnocetsi ycns fono uloV emu dnallecrap tema sre251_ 1 99 99 I 1 0 0 0 0 ehTppuSdeildna laC V .cmulo.s eD .ueffiyb r... I$ tinU smoS os eawtfp erakca segclactaluoV eemul'us ni srrocltceT .yc eherrof tcumro alrof irt nilc ,cionomnilca cio dnohtrmohr cibtsys smeab( dest nop ehaporitago nore f rorrpxeisse )no yamf ebdnuo:ni .M draNilleoC ,tupm& reehC tsim ,yr891( ,)39 ,789-5 . ro .C caiGzavoe ozi .dF' nadnutnem slaC fotsyrollaparg,'yhceS dnotidE,noifxO drovinUisreP ytsser02 , ,3031p .5slA on ot et taheves larllecrap tema sre rofhgihs reemmy yrtllecra son enol regednidnep.tneu.S ac .lucloitan sn deeceps laiaertnemtni toht c essesa .>> #et >f tse rolauqixa s la s'u351_ 0 01 01 I 1 0 0 0 1 ehTs'us no ehtlleCexA s eraauqE.. l........ F$ .gnAehT per etroec da ll sexs'usera per etroqe d.lauelP esacehchw kehte riht si sroc tcer ro os aawtfd eruafev tleula .>> #et >f tse rolauqlec na l elgs'us451_ 0 01 01 I 1 0 0 0 1 ehTs'us no ehtlleCgnA sel eraauqE.. l........ F$ rgeD eeehT per etroec da llelgn'us ra ser etrope delauqlP .esaeehc w kchteh reiht si sroc tcer ro os aawtfd eruafev tleula .>> #hC > kce rofuder decllec Pa 551_ 0 01 01 A 4 0 0 0 1 ehTcirTinilnU cectii llON seR Tecud.. d........ elP esa! oDlnU sse rofceps laisaer snoaler dett ots ehcurterutnoc/tnet a ,tinulec-na l drts utcui ereb sr tsrope dethtiwfer neret echt oiN eilggdeR deculeC .lihT LA s TRE yamgirotanila ef os moraf aruliot edro t rea eh sexmorfams t llal o.egr>> #hC > kce rof-nonnatsdradixa o laredr651_ 0 01 01 A 4 0 0 0 1aixAyS lmetspnI C tu lle tonnatSdrad... ........ elP esa! oDehT ixa o laredrohs dluf eb morlamsot lral i eght nrt eilci cinllec .>> #hC > kce rof-nonnatsdradnom ilco cinatebgna l el sseD 09erge .se751_.0 1 0 .0 .01 A 4 0 0 0 1-noNnatsdradnoM ilco cinateBgnA l el sseD 09 ge F$ rgeD ee yB vnocitne ,no ehtonoMnilcb ci atelgnasi ewla syasohct neeb oral regnaht.09 eD 0eergA .sirt laivart ofsntamr noi0 1(0/0 1- 0/01- 0hs )dluo eb ppa deil ot ehtatad .>> #hC > kce rofnatsdradder deculec l851_ 0 01 01 A 4 0 0 0 1 ehTupnInU tectii llON stS TadnaR/drcude. de.... elP esacehC klnU sse rofceps laisaer snoaler dett ots ehcurterutnoc/tnet a ,tinulec-na l drts utcui ereb sr tsrope dethtiwfer neret echt oiN eilggdeR deculeC .l>> #iM >niss-x groocanids et u161_ 0 01 01 A 4 0 0 0 1ssiM gniZ ro ore( us)dse no oc-xidroetanrof ... A$siM gnis ro oreZ us dse(no )c-x drootani .esoP oiti lanarapetemf sra ron llh-noordy negmotani sneg laresop oitia sn erehc dekcrof eht erp cnesfo en a z-no ore.u.s no mehthT .i siulcn sedrap tema sreexifot dxif eht iro nigp niraloaps g-ecpuorhw s hcin siol oregncen assew yr nehiferemeni tnod sw en htiedomp nrrgor smag.e(HS .LXLETX ,.)LA>> #iM >niss-y groocanids et u261_ 0 01 01 A 4 0 0 0 1ssiM gniZ ro ore( us)dse no oc-yidroetanrof ... A$siM gnis ro oreZ us dse(no )c-y drootani .esoP oiti lanarapetemf sra ron llh-noordy negmotani sneg laresop oitia sn erehc dekcrof eht erp cnesfo en a z-no ore.u.s no mehthT .i siulcn sedrap tema sreexifot dxif eht iro nigp niraloaps g-ecpuore( s .g.)12Pihw hc si l onegnoen rssec yranehwfer meni tned si enohtiwdom nregorpsmar.e( S .gXLEHX ,L)LAT .>> #iM >niss-z groocanids et u361_ 0 01 01 A 4 0 0 0 1ssiM gniZ ro ore( us)dse no oc-zidroetanrof ... A$siM gnis ro oreZ us dse(no )c-z drootani .esoP oiti lanarapetemf sra ron llh-noordy negmotani sneg laresop oitia sn erehc dekcrof eht erp cnesfo en a z-no ore.u.s no mehthT .i siulcn sedrap tema sreexifot dxif eht iro nigp niraloaps g-ecpuore( s .g.)14Pihw hc si l onegnoen rssec yranehwfer meni tned si enohtiwdom nregorpsmar.e( S .gXLEHX ,L)LAT .>> #hC > kce rofifeR den H-CtA-H smo461_ 0 01 01 A 4 0 1 0 0 .rNR fonifeC deH H-otA-i smeH n-yvamotArtS .tcu I$ etoNraW gnineR :enif-C d-H Hmotani saeh a-yv moturtsrutci( e .e.tnociniaa gn nele tnemyeb dnomele tne)81#uS .H hcota-a smi ereg nareneb lrettfer deni ta clactalup detisosnoidir gnit noa ehsmoteht ra yta ehcatt deA .oteb retatadevo ap remar retitariw ob llca eveih .de>> #hC > kce roflf-ReggaoN d H-nmotA s561_ 0 01 01 A 3 0 0 0 1 .rNS foutat R sgalF deg-noNrdyHnegootA . sm.... I$ peR tror nortseeniar( dnidiN )gH-noordy negmotaN .s:etoihT am sel yt da onon aem gninllufnob na dna d elgs'usLA( STRE57_ _ ,1)257 .f-R ggala desmotyam ira u estninitnelanoieb c gnesuayb d na IFA""0 Xnil eieb m gnissii gn a nlehsi.lxf sn eliEHS(-LXLr 79nifeneme .)ttlA anreevit ,yl ehtbmuno reer fenifap demarsretyam vah eb el netimi deled rebiletae( y .g.r ybnifenemefo tF-C tiw if h dexwonkeg ntemo ,yrmis rali ot )H-C ni edroot reek ht pad ep/atmararetetar a oipecclbat .e>> #hC > kce rofclacalf deggota w sm hti.u.sno sooc nidrseta661_ 0 01 01 A 4 0 0 0 1'U.SiG s nevC nodrootanif sec ro-clagalf deg.... A$laC lf-ceggata d smo era tonppusdeso ot rrac.s ys'.u no iehtoc ridroetan .s>> #hC > kce rofXIFAR 1 roce)s(d ni -FICebmEdeddehs .lxl ser961_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniXIFAR 1 sdce I$ opeR trehT esu fo IFA''1 Xcer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu det nieht pxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofffuseicid tn atai nitA nd mo atapool071_ 0 0 0 A 4 0 0 0 1usnIcifftneitaD ni aooC nidr etapool... ........ A$snI iffuneicad te atuocnretni deoc nidroetanool .pp A isso elbsuacim e thgt ebu eho es a fLEHSts X ely '='tnocauninoitnil .e>> #hC > kce rofPDAEceR (droi )sIC nmE-Fddebs dexleher.l s171_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniPDAEceR sdro I$ opeR trehT esu fo PDAEcer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu dett ni ehpxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofXIFDceR (droi )sIC nmE-Fddebs dexleher.l s271_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniXIFDceR sdro I$ opeR trehT esu fo XIFDcer (dros )sluoheb dcod nemu dett nie ehrepxnemi lattces noi fo ehtossataicp deilbuitac .no>> #hC > kce rofGNADceR (droi )sIC nmE-Fddebs dexleher.l s371_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniGNADceR sdro I$ opeR trehT esu fo GNADcer (dros )sluoheb dcod nemu dett nie ehrepxnemi lattces noi fo ehtossataicp deilbuitac .no>> #hC > kce rofTALFceR (droi )sIC nmE-Fddebs dexleher.l s471_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniTALFceR sdro I$ opeR trehT esu fo TALFcer (dros )sluoheb dcod nemu dett nie ehrepxnemi lattces noi fo ehtossataicp deilbuitac .no>> #hC > kce rofEMASceR (droi )sIC nmE-Fddebs dexleher.l s571_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniEMASceR sdro I$ opeR trehT esu fo EMAScer (dron )seht EHS LXLser.lif hs edluo eb ucodtnemi deht n epxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofIDASceR (droi )sIC nmE-Fddebs dexleher.l s671_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniIDASceR sdro I$ opeR trehT esu fo IDAScer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu dett ni ehpxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofULEDceR (droi )sIC nmE-Fddebs dexleher.l s771_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniULEDceR sdro I$ opeR trehT esu fo ULEDcer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu dett ni ehpxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofUMISceR (droi )sIC nmE-Fddebs dexleher.l s871_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniUMISceR sdro I$ opeR trehT esu fo UMIScer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu dett ni ehpxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kce rofVIHCceR (droi )sIC nmE-Fddebs dexleher.l s971_ 0 0 0 A 4 0 0 0 1 ehT-FICebmEdedder. iF sC elatno sniVIHCceR sdro I$ opeR trehT esu fo VIHCcer (droi )sht nHS eLXLEer. if ss elluoheb dcod nemu dett ni ehpxe mireatnees loitcfo neht ssa aico detlbuptaci.noi>> #hC > kcenuoRgnid fo lleCexA na snA dselg081_ 0 0 0 I 4 0 0 1 0cehCeC kR lldnuo:gnio # aV fseuldnE gnihtiw= 0 I$ tI u siusunt la taheromlec ap lemarsretdne tiw a horezdna eht us 1 si .0ihT rp selboim m thgc ebesuayb deht eps ificitaco noni fffuseici tnem' ninalufgid 'stig sa pmocdera ot ehtoperdetr.us ees sla W :oelC. ,ggatcAyrC .ts002(E )3 ,95e-2e .5>> #hC > kce rof llalgnae setcax9 yled 0eergni snom ilco cin181_ 0 0 2 A 1 1 0 0 0 llAlgnAE setcax9 yleD 0eergni snoM ilco cinlleC elP esacehC kenO fo ehtlgnai se a nonomnilcc ci llee sicepx detb oton exe tltca09 yged seer .>> #hC > kce rofl tatsaeeno u.s rg .etaeht rz na orem niconoinil c281_ 0 0 2 A 1 1 0 0 0 llAlgnAw se htiorezu.s ni .noM ilco cinlleC... elP esacehC kenO gna s elluohah da ev.s ng .utaert re nahorez ni om alconcinilec .l>> #eT >f tsc roisnonetso ycec f& llfid carfnoitmet areperut s391_ 0 5 01 I 1 0 0 1 0lleCdna fiD carfnoitmeT areperutid sreff yb .... I$ rgeD eeehT per etroc_ d_llesaemmeru_tnepmettare eruivedsetaorf ht mer etrop deid_ nrffbma_tneimet_areperutlav .seu>> #hC > kce rofssim gnilec_em_lrusanemeer_tsnlfesu_ad d mut491_ 0 01 01 I 1 1 0 0 0ssiM gnilec_em_lrusanemeer_tsnlfesu_ad d mut.... elP esa! oDelP esappusv yleularof ec_ m_llusaeemerr_tnnlfesu_s de>> #hC > kce rofssim gnilec_em_lrusanemeht_t_ate xamutad m591_ 0 01 01 I 1 1 0 0 0ssiM gnilec_em_lrusanemeht_t_ate xamad mut.... elP esa! oDelP esappusv yleularof ec_ m_llusaeemert_tnatehxam_>> #hC > kce rofssim gnilec_em_lrusanemeht_t_ate nimutad m691_ 0 01 01 I 1 1 0 0 0ssiM gnilec_em_lrusanemeht_t_ate nimad mut.... elP esa! oDelP esappusv yleularof ec_ m_llusaeemert_tnatehnim_>> #eT >f tss roicepacifnoit fo tinullecaem erustnemmet areperut791_ 0 0 0 I 1 1 0 0 0ssiM gni _ llecaem_erustnemmet_areperut elP esappuS ylelP esaceps yfi ehtpmettare eruleK()niv ta cihwht hnu ec-ti lle sawted imre.den>> #eT >f tss roicepacifnoit fo ataDllocitcet noepmeutar er891_ 0 0 0 A 1 1 0 0 0ssiM gni id_ nrffbma_tneimet_areperut elP esappuS ylelP esaceps yfi ehtpmettare eruleK()niv ta cihwht hni esnet ytiatadrew eloc tcel .de>> #eT >f tsS roXLEHoR LetmorepmrutaeD eluaf tleC( )l991_ 0 0 0 I 1 0 0 0 1opeRdetrec_ m_llusaeemert_tnepmeutar. er....)K( I$ cehC kehT lec ed lmrettani noipmettare erus sii teht nIC eyb Ffed tlua yb LEHSt LX o392 i K ht fET ei PMrtsnitcui noon ssu t .de ehTutcat laepmeutari eril sylektie rehgilsylth ro ngiscifiltnaf( ya rowol met areperuttad oc acellnoit )fid eref .tn>> #eT >f tsS roXLEHoR LetmorepmrutaeD eluafD( tcataellooitc )n002_ 0 0 0 I 1 0 0 0 1opeRdetr_ ffida_nreibmt_tnepmeutar. er....)K( I$ cehC kehT tad oc acellnoitmet areperut si test niC ehb FIed yluafyb tEHS LXL ot392 i K ht fET ei PMrtsnitcui noon ssu t .de ehTutcat laepmeutari eril sylektie rehgilsylth ro ngiscifiltnaf( ya rowol met areperuttad oc acellnoit )fid eref .tn>> #eT >f tsi rortosciponon a H-smot ni niamser eudi )s(102_ 0 0 01 A 2 0 1 0 0tosIiporon c H-nmotAni siaM eR nudis)s(e... .... I$ opeR trihT et sr tsropeo ston nyh-ngorda nesmotaht ew tr ernifew de htitosiipor csid calpnemeap temarsretlno ni yeht iam er nudisS .e hcurp aitcai ecnu sausu l yb edoms nrdnatsdradna lno en ydederof nim d rorosi rededomnill .g>> #eT >f tsi rortosciponon a H-smot ni oina ? ns roevlo? tn202_ 0 05 05 A 3 0 1 0 0tosIiporon c H-nmotAni sinA S/noevlo. tn........ I$ ihT et sr tsropeo stsi nortoacip yllifer denmotani sams m llteio seiusu(yllaina snos roevlo.)tn>> #eT >f tsn rotage evi-nonrdyHnegoi(U )os302_ 0 0 0 A 2 0 1 0 0ageNevitosI portA cif PD$ ro.. A........ ...R F$rope tosI portU ciosi(av )seulera pxe etceot dvah a eisopevitlav .eu>> #eT >f ts' ro-llatosiiporda c)s(p012_ 0 0 01 A 3 0 1 0 0A oNosinportA cis'PDuoF i dnIC n.. F............ elP esacehC k oN sinaortoacip yllifer denmotani sFIC ? >> #eT >f tsN roA DPs'PD1( )0.m ni niaiser(eud )s112_ 0 0 5.0 A 2 0 1 0 0 PDAA fo moti A$.N s.D.P ro aen()ylr D2 ... aelPC eskcehihT et sr tsropeo ston nop-nitisd evnife etie.i(oc .elpmna xnu dlaeritsi )cina rtosciposid calpnemeap temarsret ni ehtniamser eudi .>> #eT >f tsN roA DPs'PD ni oina& ?nlos tnev[ ? 1 ,0 ]212_ 0 0 5. 99 A 2 0 1 0 0 PDAA fo moti A$.N s.D.P ro aen()ylr D2 ... aelPC eskcehihT et sr tsropeo ston nop-nitisd evnife etie.i(oc .elpmna x drnu ilaecitsna )tosiiporid calpsemecp tnmarareteni s na oinaro nlos tnevser eudi .>> #eT >r tsoitapda xam nim/ ni niamser eudi )s(312_.3 4 0 0. 0.5 A 2 0 1 0 0motA A$ sah PDA/xam nimitaR.. o ...$ F$ BehT iam xa nv seeulafo seht PDA )S(t fom eh niaiser(euda )sd erreteenimna d ddro dere1U :U < < 2 .3U ehTulavfo eRQS 3U(T)1U/iam xa nA sir PDoitanA( rtsg moinU )stt sietseof dht ram er nidises(euL .)egralav seu yamidnietacrnu lose devsid edroO .rtalbrc ereti:mui 3U 2U -U < - 2 .1UlorP etaehtosiwr .e>> #eT >r tsoitapda xam nim/ ni oina ? ns roevlo? tn412_.4 5 0 0. 0.6 A 2 0 1 0 0motA A$ inA(S/noevlo )tn PDA/xam nimitaR o$ F$ BehT iam xa nv seeulafo seht PDA )S(t fom ehroniser eudi )s( eraetednimra de dndro dere1U :U < < 2 .3U ehTulavfo eRQS 3U(T)1U/iam xa nA sir PDoitanA( rtsg moinU )stt sietseof dht ram er nidises(euL .)egralav seu yamidnietacrnu lose devsid edroO .rtalbrc ereti:mui 3U 2U -U < - 2 .1UlorP etaehtosiwr .e>> #eT >f tsu rousund larosieredta dA moi PDam nr nidise eu512_.3 4 0 0. 0.5 I 3 0 1 0 0osiDredr$ de A sah PDA/xam nimitaR.. o ... F$ehT xam mumidna nim mumiiam xa nA sir PDoitanA( rtsgU mostinsi )set det rofeht iam er nudisL .eegralav seu yamidnietacrnu lose devosidredr .>> #eT >f tsu rousund larosieredta dA moi PDim n roniser eud612_.5 7 0 0. 0.9 I 3 0 1 0 0osiDredr$ deA( AoS/n )vl PDA/xam nimitaR o F$ehT xam mumidna nim mumiiam xa nA sir PDoitanA( rtsgU mostinsi )set det rofeht nim r rodises(euL .)egralav seu yamidnietacrnu lose devosidredr .>> #eT >f tsI romocntelpIU ead J at712_.0 0 0 0. 0.0 A 1 1 0 0 0ocnIelpmU etina( )osatadrof ... ................ A$ehC & kcroC tcera(U osinad )f atc rolpmonete sse.cte oD ton esuLEHSts X ely '='tnocauninoitnil e>> #eT >U tsm(qe/)xa(qeU)niMnar f egn roH-noota i smon nos-nnevl t022_.3 6 01 0. 0.0 I 2 0 1 0 0graLoN eoS-nnevlA$ t(qeU)xamqeU/nim(aR ) egnR F$oitaihT et sr tsropeo st a ngralt re nahausu(U l )qegnarof eht rps efice deiele tnempyt ni eeht non los-tnevina/p no trat fos ehcurterut .ooT gih ro hoot wol qeU m s'b yana edni taci noi rofocnicerr yltedi fitn deimotas ciicep( se.e.iv O usre)N s .>> #eT >U tsm(qe/)xa(qeU)niMnar f egn roH-noota i smos nnevl t122_.4 8 01 0. 0.2 A 2 0 1 0 0graLoS e/.vloinAA$ n(qeU)xamqeU/nim(aR ) egnR F$oitaihT et sr tsropeo st a ngralt re nahausu(U l )qegnarof eht ron eyh-ngord neota s smevloa/tnnoinoT .ih oo hgot rol oeU w s'q yama ebni nacidnoitrof cni erroyltcedi fitn deimotas ciicep( se.e.i rB srevA su .)g>> #eT >U ts(osi)xamsiU/iM(or )negnarof a H smot ni -nonvlos tne222_.4 7 0 0. 9.9 A 3 0 1 0 0graLoN eoS-nnevlH t siU am(oU/)x(osi)nim... F$ itaR oihT et sr tsropeo st a ngralt re nahausuar l egnU fo)qe(lav seu rofrdyhnegoota i smht non eos-nnevlna/t noitrap fo ehturtsrutc .esoP lbisac esesuera :- 1 sid edroe ,r .g.t nitub-m lyteio.sei- 2 oop ad r ,at tonqedaetaurof eht fer meni tnei fovidnaudiid lalpsemec tn rap tema.sre- 3 siM calph deordy negmotai( s .e.rehtsi e on sned ytit tap ehtiso noi ehw o ero enht f-H emotasi ssop oiti)den .>> #eT >U tsm(qe/)xa(qeU)niMnar f egH roota i smos nnevl t322_.3 4 0 0. 0.5 A 4 0 1 0 0graLoS enevlnA/t noi HqeU xam(eU/)im(q. )n.... F$ itaR oihT et sr tsropeo stal n egrgnari seid nalpsemecp tnmarareteof syh rgord neota i smht nos enevlna/t noitrap fo ehturtsrutc .e>> #eT >f tsd roefficnerni epmi icilna txe dcilpU ti)qe(422_00. 0. 2. 30 500 A 1 0 1 0 0(qeU)peRdna qeU laC(d )ceffiyb rA A$**gn . 2 $ BihT et sr tsropeo st a ngralid ereffecneteb neewqeU ni eht FIC dna eht qeUlac aluc detmorfeht r 6 rope det jiUulav .se . >> #iH >fhsr dleigiRoB-dT dn tsetcA(rC a tsy791(A,)62,232-93 44032_.5 7 09 0. 0.9 A 2 0 1 0 0sriHlefheT dD ts ffi rof$ --A B$ $ ..us FehT moc enop stnt foa ehosinportd cilpsimeca tnearapetema srgnolehc acim lnob a sda ermusst deeb ouqe i laam nting.eduraL d egefficnerm sethgidni tacioc ematntani noit foesehrap tema srehtiwhto ( reernuvlos )deeffe stccus sa hus( itsbitutlanoid )dros ,reedomro ltad re asrordna ro/evo er-reniftnemtA .cimotis a segiss den ehtnorwcs gettagnirpyt e( e .g. gArev sus )rBuohsg dlrene etaorp'melbgis slaniw 't ht sihtsetaD .s at steroc tcerf dea rorosboitpfe ntcefiw sD htERLEet Finhcseuq.e( D .gBAFIS ,SXLEH ,ABAX )2Setfohs nl woegraLED av Useulrof nob i sdlovngniveht aeh seivta t .motoN T :eo ehigir lanriH'efhst-dl'tsesaw fed deni ni osbaetulret ( sm eesL.F riH.efhs ,dlatcAyrC .ts791( .)6,23A932 442-T .)c eherrut tn tsew si htifer neret echt osa eicosdetaats radnnu dtrectnia .y>> #iH >fhsr dleigiRoB-dT dn tsetcA(rC a tsy791(A,)62,232-93 44132_.5 9 09 0. 0.9 A 4 0 1 0 0sriHlefheT d( tsvloS)tne$ --A B$ $ ..us FehT moc enop stnt foa ehosinportd cilpsimeca tnearapetema srgnolehc acim lnob a sda ermusst deeb ouqe i laam nting.eduraL d egefficnerm sethgidni taciht eoc ematntani noit foesehrap tema srehtiwhto ( reernuvlos )deeffe stccus sa hus( itsbitutlanoid )dros ,reedomro ltad re asrordna ro/evo er-reniftnemtA .cimotis a segiss den ehtnorwcs gettagnirpyt e( e .g. gArev sus )rBuohsg dlrene etaorp'melbgis slaniw 't ht sihtsetaD .s at steroc tcerf dea rorosboitpfe ntcefiw sD htERLEet Finhcseuq.e( D .gBAFIS ,SXLEH ,ABAX )2Setfohs nl woegraLED av Useulrof nob i sdlovngniveht aeh seivta t .motoN T :eo ehigir lanriH'efhst-dl'tsesaw fed deni ni osbaetulret ( sm eesL.F riH.efhs ,dlatcAyrC .ts791( .)6,23A932 442-T .)c eherrut tn tsew si htifer neret echt osa eicosdetaats radnnu dtrectnia .y>> #iH >fhsr dleigiRoB-dT dn tseteM(X-laA( ) atcsyrC1( t)67923A,932,442-232_.5 01 09 0. 0.9 A 2 0 1 0 0sriHlefheT dD ts ffiX-M($ ) --A B$ $ ..us FehT moc enop stnt foa ehosinportd cilpsimeca tnearapetema srgnolehc acim lnob a sda ermusst deeb ouqe i laam nting.eduraL d egefficnerm sethgidni tacioc ematntani noit foesehrap tema srehtiwhto ( reernuvlos )deeffe stccus sa hus( itsbitutlanoid )dros ,reedomro ltad re asrordna ro/evo er-reniftnemtA .cimotis a segiss den ehtnorwcs gettagnirpyt e( e .g. gArev sus )rBuohsg dlrene etaorp'melbgis slaniw 't ht sihtsetaD .s at steroc tcerf dea rorosboitpfe ntcefiw sD htERLEet Finhcseuq.e( D .gBAFIS ,SXLEH ,ABAX )2Setfohs nl woegraLED av Useulrof nob i sdlovngniveht aeh seivta t .mos A icepc la esa era=C-Myt Oo epys fmetsht sg tareneyllaohs is wfingnaci tfid erefsecnrof eht C-M nob S .dD eearB.& agF.T oK .lzte1( e)889cA ,C attsyr .44B 51 ,51-1 .)5toN T :eo ehigir lanriH'efhst-dl'tsesaw fed deni ni osbaetulret ( sm eesL.F riH.efhs ,dlatcAyrC .ts791( .)6,23A932 442-T .)c eherrut tn tsew si htifer neret echt osa eicosdetaats radnnu dtrectnia .y>> #iH >fhsr dleigiRoB-dT dn tseteM(X-laA( ) atcsyrC1( t)67923A,932,442-332_.01 51 09 0. 0.9 A 4 0 1 0 0sriHlefhM( dS X-evlo )tn$ --A B$ $ ..us FehT moc enop stnt foa ehosinportd cilpsimeca tnearapetema srgnolehc acim lnob a sda ermusst deeb ouqe i laam nting.eduraL d egefficnerm sethgidni tacioc ematntani noit foesehrap tema srehtiwhto ( reernuvlos )deeffe stccus sa hus( itsbitutlanoid )dros ,reedomro ltad re asrordna ro/evo er-reniftnemtA .cimotis a segiss den ehtnorwcs gettagnirpyt e( e .g. gArev sus )rBuohsg dlrene etaorp'melbgis slaniw 't ht sihtsetaD .s at steroc tcerf dea rorosboitpfe ntcefiw sD htERLEet Finhcseuq.e( D .gBAFIS ,SXLEH ,ABAX )2Setfohs nl woegraLED av Useulrof nob i sdlovngniveht aeh seivta t .motoN T :eo ehigir lanriH'efhst-dl'tsesaw fed deni ni osbaetulret ( sm eesL.F riH.efhs ,dlatcAyrC .ts791( .)6,23A932 442-T .)c eherrut tn tsew si htifer neret echt osa eicosdetaats radnnu dtrectnia .y>> #iH >fhsr dleigiRoB-dT dn tsetcA(rC a tsy791(A,)62,232-93 44432_1.0 .0 5 52 3.0 A 4 0 1 0 0graLiH efhsr dleffiDnere$ ec --A B$ $ ..nA F .gehT moc enop stnt foa ehosinportd cilpsimeca tnearapetema srgnolehc acim lnob a sda ermusst deeb ouqe i laam nting.eduraL d egefficnerm sethgidni tacioc ematntani noit foesehrap tema srehtiwhto ( reernuvlos )deeffe stccus sa hus( itsbitutlanoid )dros ,reedomro ltad re asrordna ro/evo er-reniftnemtA .cimotis a segiss den ehtnorwcs gettagnirpyt e( e .g. gArev sus )rBuohsg dlrene etaorp'melbgis slaniw 't ht sihtsetaD .s at steroc tcerf dea rorosboitpfe ntcefiw sD htERLEet Finhcseuq.e( D .gBAFIS ,SXLEH ,ABAX )2Setfohs nl woegraLED av Useulrof nob i sdlovngniveht aeh seivta t .motoN T :eo ehigir lanriH'efhst-dl'tsesaw fed deni ni osbaetulret ( sm eesL.F iH .fhsr,dletcA rC a.tsy91( .)6723A 32 ,42-9 .)4>> #eT >f tsu rousunyllagih (U h )qec saapmo derhtiwnob dedgienrobh s142_10. .0 50 50 51. A 2 0 1 0 0hgiH eU sa qmoC erapot dieN obhgf sr. ro.... C A$kcehehT e(U v )qeula fo a na motc siapmo derhtiweht eva egare(U f )qt ro onon dyh-egorta n smodnobt deti oaL . egrffidnere sec yamidnietacaht ht t eorw a gn motepytsaw ssa engie( d .g.ni Naetsfo d.)O >> #eT >f tsU rousunyllawoL (U )qec saapmo derhtiwnob dedgienrobh s242_10. .0 50 50 51. A 2 0 1 0 0 woL eU sa qmoC erapot dieN obhgf sr. ro.... C A$kcehehT e(U v )qeula fo a na motc siapmo derhtiweht eva egare(U f )q ronon dyh-egorta n smodnobt deti oaL . egrffidnere sec yamidnietacaht ht t eorw a gn motepytsaw ssa engie( d .g.ni Naetsfo d.)O laF a esmralam s ycco f rut roimre lanuorgs sp hcut sat ehtub-m lyteio .y>> #eT >f tsu rousunyllagih os hnevl(U t )qec saapmo derhtiwnob dedgienrobh s342_10. .1 51 00 00. A 4 0 1 0 0hgiHS' evlo 'tn qeUC saapmo derN othgiesrob fo C A$kcehehT e(U v )qeula fo a na mott nis ehevloo tnoi rsi nmoc erapiw dt hta eharev ege(U f )qn roh-noordy negmotaob sdedn ot .tigraLid ereffecneam sni yacid etaht ht trw e gnomotapyt aw esa sngis( de.g.ei N etsno da)O f .>> #eT >f tsu rousunyllawol los tnev(U )qec saapmo derhtiwnob dedgienrobh s442_10. .1 51 00 00. A 4 0 1 0 0 woLS' evlo 'tn qeUC saapmo derN othgiesrob fo C A$kcehehT e(U v )qeula fo a na mott nis ehevloo tnoi rsi nmoc erapiw dt hta eharev ege(U f )qn roh-noordy negmotaob sdedn ot .tigraLid ereffecneam sni yacid etaht ht trw e gnomotapyt aw esa sngis( de.g.ei N etsno da)O faF . eslralam sm yacco f rut roimre lanuorgs sp hcut sat ehtub-m lyteio .y>> #eT >f tsu rousunyllawol U-H )qe( sa pmocderatiw ob hdednota m542_0.0 .0 10 50 01. A 2 0 1 0 0si(U$ )omS Aellaht rU na)qe( B$ . yb$ ..nA F qSgi(U )osa fodyh egorta ni moeg saren yllepxedetc ot g ebtaert re nah ehte(U o )qht fon eyh-ngorda ne moti tita shcatt de .o>> #eT >f tsu rousuna laosinporta ciarevU eg JI052_0.2 .4 09 00 00. A 2 0 1 0 0graL3U e 1U/itaRof ovA rgare(U e)j,ineT ros.... F$ etoN nA reva egaulavfo eeht i(U )j,sneto roht fsa eemmycirtinu fo tr a dise eu si clactalu .deA nATREL si enegetarhw dt nec eherronopsgnid/3U r 1Uoitaved etaiis sfingnaci yltmorf0.1 aL . egrulavo seht fr sioitaohs dlut ebneka sa i nacidnoitafo nsop lbisys emetscitarre srot nid eh atae rororrni seht dom .leusiVi laepsnoitcfo n na ETROlp Pw to lliwohsaht am t ynsid calpnemele tspilsdiovah ht e rieojamxa rp sitnio gnit nis eh emaeridoitc .n>> #eT >f tsm ro niaiser(eudd )srosi red %103_ 0 0 0 A 3 0 1 0 0niaMseR eudiiD dros. re........ ...crePatne= eg I$ etoNotA is m settahtera ton luf o ylpucc dei eranuoc.detl A egraarf oitcfo nsid edro dermotaam seb ytob a hngisf las rooires sucurterutana isyl sorp melbro ssel er sbaili/elretnitser gnluse .st>> #eT >f ts( rooinaos/nnevld )trosi red %203_ 0 0 0 A 4 0 1 0 0oinAoS/nnevliD tdros. re........ ...crePatne= eg I$ etoNotA is m settahtera ton luf o ylpucc dei eranuoc.det>> #eT >f tsm ro eronahtc 1 ennooitcot ndyH egortA n smo303_ 1 2 3 A 2 0 1 0 0lluFccO napuH ycotA-A$ mtiw # hnnoCitce snoC F$kcehdyH egorta n smo eraenegllaroc ycenn deto ot yln enoehtota r .moyh Agord neota eb meewtwt nxo onegyota i sm a sceps laiesacnI .tsevtagihw eehteht r sidyh egorta ni moeb srettsed bircw de htiid adrosm reledotiw wt hap oaitr yllcco eipuis d.setd A efficneram eim p thgwohsd a lbuoew-ed llisne .yt>> #eT >f tsi roalos detrdyHnegootA sm503_ 0 0 0 A 2 0 1 0 0losIdetadyH egortA n( mostuO edidnoBnaR ? eg )? C A$kcehihT et sr tsropeo styh ngorda nesmotaht ra ton eno tnob gnidsid cnatot eyna ota T .m sihRELAam Tni yacidt et tah ehtrdyhnegoota er menifot d a non nob-gnidsop oitiro neen a sdmys rtempo ytare noib otgnir ti b otidno gnsid cnatI .ela tm osi yacidn etarp aelboiw mi htmocnitap elbupopital norap tema sreg.e( C . H -htiwpop talu noi 8.0 dna 9.0pseritceylev .)>> #eT >f tsi roalos detgyxO neotA sm603_ 0 0 2 A 2 0 1 0 0losIdetayxO negmotA-H( motaiM sniss)? g... .... C A$kcehihT et sr tsropeo stxo nnegyota t sm tah era tonhtiwb niidnod gnatsi ecn otyna hto a re mott nis ehcurterut A .mmocr noosaeam neb yaht on tdyh egor nota a smg ernevirof w a retalom luceA .emett stpuohsb dlam et edol oetacoht h esordy negmotarf sa mofid eref ecn.pam>> #eT >f tsi roalos detateM lmotA s703_ 0 0 0 A 2 0 1 0 0losIdetateM A la motunU(laus )! ................ C A$kcehihT et sr tsropeo stem n latmotaht sa tan erb toednoro d ta roocanidnoitsid cnatfo ehto a resmotsI .taloi de sno erayrevunu lausro( non ixe-nets)? t>> #eT >f tss rolgniob edednteM A lasmot803_ 0 0 0 A 2 0 1 0 0gniSB elednoeM d latmotAnU( ausu)! l... ........ C A$kcehihT et sr tsropeo stis nelgnnob dedooc(nidrdetaem ) latmotaoi/s .snsihTper eser stnev au yrusuns laautinoithT . ere eraetilutare erpmax selrehwus e hc' a gnisb elednoem d'latsaw ohs t nweb oh a gola .ne>> #eT >f tss rolgniob edednyxO negmotA s903_ 0 99 99 A 2 0 1 0 0gniSB elednoxO dnegy-C( > O 3.1)gnA... ........ C A$kcehniS elgdnobO deegyxiw nC ht> O-3.1 gnA ortsM .missiH gnotA- ? mcehC k>> #eT >f ts' ro ootsolc( 'emmysyrteler detauf )w llhgieta t smo013_ 0 0 0 A 2 0 1 0 0D A$tele( desolCot e)B$ tsiD... $ ..nA F .gihT et si tstnedeifiv( s)yreohs c tratno stcwteb neemotaht so ta ylnoceb semppa nerafa t ret ehtlppataci nois foemmy yrtt nop ehamirc yrdrootanies e .t>> #eT >f tsi roalos detosiDredrO deegyx nmotA s113_ 0 01 01 A 2 0 1 0 0losIdetasiD edro dergyxOA ne mot oN( s'H. )?.... C A$kcehihT et sr tsropeo stxo nnegyota ( sm tonllufiew )thgaht ra ton eiw tnihtnob gnidsid cnatot eyna hto a re mott nis ehcurterut .c A ommoer nnosayam eb taht on rdyhnegoota a smg ernevirof w a retalom luce .e>> #eT >f tsC roH-O=213_ .0 00 20 50. A 2 0 1 0 0artS egn-O-CeG Htemo( yr O-C < 2.1 nA 5. )g.... C A$kcehrtS egnaO-C g H-emoe yrthtiwO-C < .1 A 52tsgn moreteddetciM .alps decA-H mot ?>> #eT >f tsO rotiw ht h eeravoctnelnob sd313_ 0 2 2 A 2 0 1 0 0gyxOw ne htierhtoc eelavb tnsdnoar( )er........ C A$kcehyxO negmotatiw ht h eeravoctnelnob d sdcete.detehC f kcc roerroa tc motepytssa mngi tneg.e( N .htart re nah )OtoN E :epecxnoitra s3H e( +OmixO muiH roordyinox )mu dna 5H +2OdyH(inoro muqa rh-auordyinox )muceps.sei>> #eT >f tsM rolateH-O-gna o el2H f O413_ 0 2 2 A 2 0 1 0 0cehCmS k llalgnAof e2H rM :Olate-A$-$ B$eD Feergw A retalom luceoc eidroetanot dm a late si eteddetctiw na hunu laus ylams v lleula fo ehtateMxO-lnegydyH-egornA n.elg>> #hC > kce rof ootynams'H no ni CN=C nob ni diam er nudis)s(e613_ 0 0 0 A 2 0 1 0 0 ooTynamo H C nC niM N=teioni yiaM eR nudis.. e C A$kceh nA 3psrbyhzidiC desaw ted etcesa drap fo tC a m N=teioO .y yln enotta ehca H dmota ni 2psfnocrugioitasi npxe etcena don dwt t .o nI LEHSt LXsmreiht oc sserrdnopiw sa htre nenor suoXIFA 32 htart re nah naIFA 34 Xpyt fo ea H motisopnoitneg tare noi dnaiferemen .tn>> #hC > kce rof ootynams'H no ni CN=C nob ni dloS tnevnoI/)s( 713_ 0 01 01 A 2 0 1 0 0 ooTynamo H C nC niM N=teioni yloS tnevnoI/... C A$kceh nA 3psrbyhzidiC desaw ted etcesa drap fo tC a m N=teioO .y yln enotta ehca H dmota ni 2psfnocrugioitasi npxe etcena don dwt t .o nI LEHSt LXsmreiht oc sserrdnopiw sa htre nenor suoXIFA 32 htart re nah naIFA 34 Xpyt fo ea H motisopnoitneg tare noi dnaiferemen .tn>> #yH >dirbtasi noiborP melN no ni niamser eudi )s(813_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ M ni niaiseR eud.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot ta N smom ni niaser eudips :ps ,ro 23ps no ehtisabfo seht gna seluoraN dn .ihT LA s TRE yamidnietacm a a-sigiss denta Hp motiso noig.e(na .ota malp deca ni2ps sop oitini naetsfo d3ps .)>> #yH >dirbtasi noiborP melN no ni vlos/tne noi913_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ S nievloI/tn. no.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot ta N smom ni niaser eudips :ps ,ro 23ps no ehtisabfo seht gna seluoraN dn .ihT LA s TRE yamidnietacm a a-sigiss denta Hp motiso noig.e(na .ota malp deca ni2ps sop oitini naetsfo d3ps .)>> #yH >dirbtasi noiborP melC no ni niamser eudi )s(023_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ M ni niaiseR eud.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot ta C smom ni niaser eudips :ps ,ro 23ps no ehtisabfo seht gna seluoraC dnnI .iht aw s ,ysim gnisa H smot ro ootynama-H smot no ac anobrota hs mdluo eb eteddetc .>> #yH >dirbtasi noiborP melC no ni vlos/tne noi123_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ S nievloI/tn. no.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot ta C smo nilos /nevoinas :ns ,po 2pps rno 3eht sab o siht fna eselgora dnuI .Cht n siyaw sim gnisa H smot ro ootynama-H smot no ac anobrota hs mdluo eb eteddetc .>> #yH >dirbtasi noiborP meln noC-no ni niamser eudi )s(223_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ M ni niaiseR eud.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot on a C-nmota ni eht iam er nudiss :es ,po 2pps rno 3eht sab o siht fna eselgora dnu ehtnon a C-.mot nI sihtyaw im ,niss H gmotaro soot nam -H ymotahs sdluo eb ted etce .d>> #yH >dirbtasi noiborP meln noC-no ni vloS/tne noI323_ 0 99 99 A 2 0 1 0 0rbyHsidioitafo n A$ S nievloI/tn. no.... ... aelPC eskcehehT set ta tpmett stsa ongiseno fo erhtyh edirbtasisnoi ot on a C-nmota ni eht los tnevina/ :no ,ps 2pss roo 3pht nab e sist foa ehelgnra sdnuoeht non a C-.mot nI sihtyaw im ,niss H gmotaro soot nam -H ymotahs sdluo eb ted etce .d>> #hC > kce rofssopylbisim gniso H oc nidroitanX gnX-N- ni niamser eudi423_ 0 99 99 A 2 0 1 0 0cehCof koP rbissM ylissiH gn no rooCanidgnit.... C A$kcehehC f kcp roisso ylbssim gnirdyHnegoota no mtiN egoroc nidroitant gn om a late ni ehtniamser eudi .>> #hC > kce rofssopylbisim gniso H oc nidroitanX gnX-N- ni vlos/tneoina n523_ 0 99 99 A 2 0 1 0 0cehCof koP rbissM ylissiH gn no rooCanidgnit.... C A$kcehehC f kcp roisso ylbssim gnirdyHnegoota no mtiN egoroc nidroitant gn om a late ni ehtvlos/tneoina .n>> #hC > kce rofssopylbisim gniso H op ntnetllaips yaC 3nobr623_ 0 0 99 A 2 0 1 0 0ssoPelbisiM gniso H ps nC ?3obra.. n............ C A$kcehehC f kcp roisso ylbssim gnirdyHnegoota no mraC nobhtiw3ps kil-eg etemo yr ni ehtniamser eudi .>> #hC > kce rofssopylbisim gniso H op ntnetllaips yaC 3nobr723_ 0 0 99 A 2 0 1 0 0ssoPelbisiM gniso H ps nC ?3obra.. n............ C A$kcehehC f kcp roisso ylbssim gnirdyHnegoota no mraC nobhtiw3ps kil-eg etemo yr ni ehtvlos/tneoina .n>> #hC > kce rofop abissm ylissiH gn no etopaitn yll 3pssohProhp su823_ 0 99 99 A 4 0 1 0 0ssoPelbisiM gniso H ps nP ?3psohuroh.. s........ C A$kcehehC f kca rosop lbisim ynissyH ggorda ne motP nopsohurohiw ss htl-3p ekioeg rtem .y>> #hC > kcerevA eganehPC ly C-033_0.0 .0 10 20 30. A 2 0 1 0 0graLvA egarehP elyne-C iD C .ts-A$ $ B$nA F .gehT ats radnva dgare-C eob Cd dnatsi ecna niehp lyngnir si 93.1nA 5rtsg .moehT tca laureva egagnirsid cnatam eeb yral regnahtpxe etceud dot esys amet citorrei srht nec ed llneminoise( s .g. esui forocntcervaw nele htgulavof eht red emrettani noit foc eh llearapetem.)sr>> #hC > kcerevA eganehPC ly C-133_0.0 .0 20 30 40. A 2 0 1 0 0lamSvA lgarehP elyneC D C-.tsi-A$ $ B$nA F .gehT ats radnva dgare-C eob Cd dnatsi ecna niehp lyngnir si 93.1nA 5rtsg .moehT eva egarnir id gnatsm ecb yams eellaud rot eral t egmrehm laoitoro ncni erroc tc lleemidoisn .sn>> #hC > kcenehPC lyR C-egna233_1.0 .0 50 52 53. A 2 0 1 0 0graLhP elyneC-C naR eg -A$ $ B$nA F .gehT ats radnva dgare-C eni Cp a ynehir li gn.1 s 593sgnAmortoB .d dnatsisecn ni ehtgnirera pxe etceot drav no ys ylhgil ylt eudt otmrehm laoitoro nbus titstneuffe stceaL . egrivedoitaa snl erlekiud yot etad ro adom e lerorr .s>> #hC > kcerevA egaM niitlu elpsbuSutit detzneB eneepyTC-C 333_0.0 .0 30 60 90. A 2 0 1 0 0cehCaL k egrC vAiR-6C gnD C-.tsi-A$ $ B$nA F .gehT ats radnva dgare-C eob Cd dnatsi ecna nialf is tac xnobrota oc miatngninora itamir ci gn.1 s 593sgnAmort .ehT tca laureva egagnirsid cnatam eeb yral regnahtpxe etceud dot ebus titstneuus sa hc=' s ,'Ognisb elsdno ro tsystamee cirorrni seht lec lmid isne snog.E(hw .t new ehgnorvaw nele htgu si dest nid ehvireoitafo neht lec ap lemarsret .)>> #hC > kcerevA egaM niitlu elpsbuSutit detzneB eneepyTC-C 433_0.0 .0 30 60 90. A 2 0 1 0 0lamSvA lgareeB eneznC eD C-.tsi-A$ $ B$nA F .gehT ats radnva dgare-C eob Cd dnatsi ecna nineb eneznir si g3.1 A 59tsgn.morehT eva egarnir id gnatsm ecb yams eellaud rot eral t egmrehm laoito ,nbus titstneuus sa hc=' so 'Oni rrroc tcellecmid isne.sno>> #hC > kcetluMelpibuS titsdetuneB enezpyT -C eaR C egn533_1.0 .0 50 52 53. A 2 0 1 0 0cehCaL k egrR 6C gniC R C-egna-A$ $ B$nA F .gehT ats radnva dgare-C eob Cd dnatsi ecna nineb eneznir si g3.1 A 59tsgn.mornoB id dnats sect nir eh gni eraepxedetc ot yravlno ls ythgiw yl neh eud otbus titstneuffe stcexe( tpecsnoicni edul O= sbusutitstneL .)egraved itai snoyam dni taciad eo atom r ledorre .sr>> #hC > kcerevA egasroT noilgnAni ecyc h-olnaxeir e gn833_.52 54 06 0. 0.0 A 4 0 1 0 0lamSvA lgareaT eni ucyc eholenax-A$ $ B$eD FeergcyC eholenaxiom eitehs sdluovah eb egis ifintnacp ylekcu derm sausae der ybeht eva egarrot noisgna t el .uaernUvlosd derosi redenegllarer ytlusni salf nettr desgnidna ole tagnd delpsimeca tneilleiosp .sdid Adrosm reledoohs dlui ebulcn dedt nic ehuclaital.sno>> #hC > kcednoBerP isicf noC roi C-iL n thgmotArtS utcu serm(Z( )xa02 < )043_00. .0 40 10 50. A 3 0 1 0 0 woLdnoBerP isico noC nB C-sdno... ............ F$ .gnAehT eva egar us rof Y-Xdnobsi sset detman(b de-dnocerpoisi .)n Y-Xlliwneg lareb yl-C eob C,sdnlnu sserehtra eon e .ent nIl eh tsaesaceht 'us fo seht wol tsemele tnebmun sre erasnocredi( delcxeniduyh ggord.)neehT a er errht t ee tsegnar :se eno rofurtsrutcw se hti ehtgral tsemele tne < Z ,02 enorof eht ral tsegi Z ht nar e egnt 0293 odna eno rof rts utcu serhtiwm(Z )xa 04 ro hgih( re043_3_ ,a 14_ dn 243pseritceylev )>> #hC > kcednoBerP isicf noC roi C-tS ntcurseru91( Z < xam( < ) )04143_00. 0. 6. 51 570 A 3 0 1 0 0 woLdnoBerP isico noC nB C-sdno... ............ F$ .gnAehT eva egar us rof Y-Xdnobsi sset detman(b de-dnocerpoisi .)n Y-Xlliwneg lareb yl-C eob C,sdnlnu sserehtra eon e .ent nIl eh tsaesaceht 'us fo seht wol tsemele tnebmun sre erasnocredi( delcxeniduyh ggord.)neehT a er errht t ee tsegnar :se eno rofurtsrutcw se hti ehtgral tsemele tne < Z ,02 enorof eht ral tsegi Z ht nar e egnt 0293 odna eno rof rts utcu serhtiwm(Z )xa 04 ro hgih( re043_3_ ,a 14_ dn 243pseritceylev )>> #hC > kcednoBerP isicf noC roi C-tS ntcurseru(Z( )xam3 > )9243_00. 0. 8. 02 001 A 3 0 1 0 0 woLdnoBerP isico noC nB C-sdno... ............ F$ .gnAehT eva egar us rof Y-Xdnobsi sset detman(b de-dnocerpoisi .)n Y-Xlliwneg lareb yl-C eob C,sdnlnu sserehtra eon e .ent nIl eh tsaesaceht 'us fo seht wol tsemele tnebmun sre erasnocredi( delcxeniduyh ggord.)neehT a er errht t ee tsegnar :se eno rofurtsrutcw se hti ehtgral tsemele tne < Z ,02 enorof eht ral tsegi Z ht nar e egnt 0293 odna eno rof rts utcu serhtiwm(Z )xa 04 ro hgih( re043_3_ ,a 14_ dn 243pseritceylev )>> #yH >dirbtasi noiborP melC no ni niamser eudi )s(343_ 0 0 0 A 2 0 1 0 0sunU lau A$lgnAaR e egnM ni niaiseR eud rof B$ ehC kcehT gna r elegna si gralt re nahausuof lht ret etatnlevisa yngis debyh idiritaso noht fer etropa de mott nim eh niaiser.eud>> #yH >dirbtasi noiborP melC no ni vlos/tne noi443_ 0 0 0 A 2 0 1 0 0sunU lauA A$elgnnaR i egoS nnevloI/tof n . r B$ ehC kcehT gna r elegna si gralt re nahausuof lht ret etatnlevisa yngis debyh idiritaso noht fer etropa de mott nis ehevlona/n.noi>> #eT >f tss rotroh- C ( H sgnAmortfiD eref)ecnARX 0 :Y 69.TUEN0.1 8053_1.0 0 1 2. 3.0 A 3 0 1 0 0rohS t H-C.0X(N,6980.1A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeC tl= H-9.0 nA 6( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tsl ro gno- C ( H sgnAmortfiD eref)ecnARX 0 :Y 69.TUEN0.1 8153_1.0 0 4 2. 3.0 A 3 0 1 0 0gnoL H-C.0X(N,6980.1A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeC tl= H-9.0 nA 6( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tss rotroh- N ( H sgnAmortfiD eref)ecnARX 0 :Y 78.TUEN0.1 90253_.0 0 1 2. 3.0 A 3 0 1 0 0rohS t H-N.0X(N,7810.1A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeN tl= H-8.0 nA 7( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tsl ro gno- N ( H sgnAmortfiD eref)ecnARX 0 :Y 78.TUEN0.1 90353_1.0 0 3 2. 3.0 A 3 0 1 0 0gnoL H-N.0N(N,7810.1A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeN tl= H-8.0 nA 7( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tss rotroh- O ( H sgnAmortfiD eref)ecnARX 0 :Y 28.TUEN9.0 38453_.0 0 1 2. 3.0 A 3 0 1 0 0rohS t H-O.0X(N,2889.0A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeO tl= H-8.0 nA 2( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tsl ro gno- O ( H sgnAmortfiD eref)ecnARX 0 :Y 28.TUEN9.0 38553_1.0 .0 8 52 3.0 A 3 0 1 0 0gnoL H-O.0X(N,2889.0A$)A - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeO tl= H-8.0 nA 2( .gaR-Xv )yeulaorf HS mLXLE .>> #eT >f tss rotroh 4C 4C -nA( rtsgD moefficnerX )e:YAR5.1 4063_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t3ps((C-))3psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 4C-.1 =A 45 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 4acid setob ab dnewtea nesmottiw 4 hdnobae s .hc>> #eT >f tsl ro gno 4C 4C -nA( rtsgD moefficnerX )e:YAR5.1 4163_.0 0 1 2. 3.0 A 2 0 1 0 0gnoLC 3ps((C-))3psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 4C-.1 =A 45 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 4acid setob ab dnewtea nesmottiw 4 hdnobae s .hc>> #eT >f tss rotroh 4C 3C -nA( rtsgD moefficnerX )e:YAR5.1 2263_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t3ps((C-))2psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 3C-.1 =A 25 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 3acid setob ab dnewtea neta nw mo htiob 4 sdn dna enohtiwb 3 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno 4C 3C -nA( rtsgD moefficnerX )e:YAR5.1 2363_.0 0 1 2. 3.0 A 2 0 1 0 0gnoLC 3ps((C-))2psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 3C-.1 =A 25 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 3acid setob ab dnewtea neta nw mo htiob 4 sdn dna enohtiwb 3 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tss rotroh 4C 2C -nA( rtsgD moefficnerX )e:YAR4.1 6463_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t3ps((C-) )psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 2C-.1 =A 64 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 2acid setob ab dnewtea neta nw mo htiob 4 sdn dna enohtiwb 2 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno 4C 2C -nA( rtsgD moefficnerX )e:YAR4.1 6563_.0 0 1 2. 3.0 A 2 0 1 0 0gnoLC 3ps((C-) )psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf4C t 2C-.1 =A 64 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-4Cni 2acid setob ab dnewtea neta nw mo htiob 4 sdn dna enohtiwb 2 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tss rotroh ?C ?C -nA( rtsgD moefficnerX )e:YAR5.1 0663_3.0 0 5 5. 0.1 A 2 0 1 0 0rohSC ?t?ps((C-))?psnoB A$ d - . B$$ ..nA F .gehT byh idiritaso nota fael o tsc enobrata ni moon ser tngocdezi .raL d egaivenoitrf sg moreneyllacca etpeav dseulrof C a b C- dno yamidnietacdom p lelbor,smernu lose devosidredrvo ,r_renifenemete tT .cC ehb C- dno siset detb oton ehs tetroht r1 na 51.sgnAmort .>> #eT >f tsl ro gno ?C ?C -nA( rtsgD moefficnerX )e:YAR5.1 0763_0.0 0 5 2. 3.0 A 2 0 1 0 0gnoLC ??ps((C-))?psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf?C t ?C-.1 =A 05 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5>> #eT >f tss rotroh 3C 3C -nA( rtsgD moefficnerX )e:YAR3.1 4863_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t2ps((C-))2psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf3C t 3C-.1 =A 43 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-3Cni 3acid setob ab dnewtea nesmottiw 3 hdnobae s .hc - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno 3C 3C -nA( rtsgD moefficnerX )e:YAR3.1 4963_1.0 .0 8 22 3.0 A 2 0 1 0 0gnoLC 2ps((C-))2psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte D .uafeC tl3C-31 = 43..gnA-X( )yaRlav f eu mordaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-3Cni 3acid setob ab dnewtea nesmottiw 4 hhtiwb 3 sdnocae .h - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega . - on Albatxe etpec noit siC ehb C- dno- niO=(C(C-)-)O=sys smettiw na h esbodevraem av n eul1 fo 45.sgnAmort .>> #eT >f tss rotroh 3C 2C -nA( rtsgD moefficnerX )e:YAR3.1 1073_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t2ps((C-))1psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf3C t 2C-.1 =A 13 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-3Cni 2acid setob ab dnewtea neta nw mo htiob 3 sdn dna enohtiwb 2 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno 3C 2C -nA( rtsgD moefficnerX )e:YAR3.1 1173_1.0 .0 2 3.0 A 2 0 1 0 0gnoLC 2ps((C-))1psnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf3C t 2C-.1 =A 13 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-3Cni 2acid setob ab dnewtea neta nw mo htiob 3 sdn dna enohtiwb 2 sdno . - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tss rotroh 2C 2C -nA( rtsgD moefficnerX )e:YAR2.1 5273_.0 0 1 2. 3.0 A 2 0 1 0 0rohSC t)ps(s(C- )pnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf2C t 2C-.1 =A 52 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-2Cni 2acid setob ab dnewtea nesmottiw 2 hdnobae s .hc - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno 2C 2C -nA( rtsgD moefficnerX )e:YAR2.1 5373_.0 0 1 2. 3.0 A 2 0 1 0 0gnoLC )ps(s(C- )pnoB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllacca etpeav dseulyam dni taciom e ledborpsmel ,evo er reniftnemcte eD .luaf2C t 2C-.1 =A 52 .gnR-X( )yaulavrf e modaL & dmlaP ,reurtSrutceD emrettani noiX yb yarsyrCllatargo yhp891( .)5toN :e - C-2Cni 2acid setob ab dnewtea nesmottiw 2 hdnobae s .hc - jnoCtagus deetsym smc yaesuamos f' eeslaala 'mrssemsega .>> #eT >f tsl ro gno- N B N dno >( 54.1gnA orts )m473_.0 0 0 0. 0.0 A 2 0 1 0 0gnoLN N - noB A$ d - . B$$ ..nA F .graL d egaivenoitrf sg moreneyllasbo evreob dd dnatsisecnyam dni taciom e ledorp melbo ,s-reviferemene tn .ctcehCof krw r gnomotapyt-sa engistnem .sroF na maxe elp:eestcA rC a.tsy02( )30,95E17m 7m-0 .21>> #eT >f tsi rorocntcerO ylneir dethteMM lyteio y083_.0 01 01 0. 0.0 A 4 0 1 0 0ocnIcerr?yltirO etne(X d)2psteM- lyheioM. yt.... C A$kcehihT et sa tstrelof sop rbissi elrocntcero ylneir det 3HCeiomseit ..E( A .g XIFi 33etsno daFA f1 XIe 73 .cthtiwt niS ehXLEHer L)mla>> #eT >M tsyhteoM lyteiC-X B H- dnolgnA e093_.6 9 55 5. 0.0 A 3 0 1 0 0iveDnitaeM glyht A$ -C-XoB HA dnelgn... ...D I$erge eunU lausteM lyheioMX ytH-C-gnA ( elaedI yll 901rgeD see rofob-4dedn.)C >> #eT >M tsyhteoM lyteiC-H B H- dnolgnA e193_.7 9 55 5. 0.0 A 3 0 1 0 0iveDnitaeM glyht A$ -C-HoB HA dnelgn... ...D I$erge eunU lausteM lyheioMH ytH-C-gnA ( elaedi yll 901rgeD)see .>> #eT >X tsY-O-gnA el593_.02 04 07 0. 0.0 A 2 0 0 0 1iveDnitaX gY-O-nA elgmorf021 geD rof A$ D F$erge eehT O-X a Y-elgn si ngiscifiltnaal yregraht ht nxe etcep1 de0.02geD seer .>> #eT >S ts-O-iA iSelgn693_.01 02 03 0. 0.0 A 2 0 0 0 1iveDnitaiS gS-O-nA i elgmorf051 geD rof A$ D F$erge eehT -iS iS-Ogna i elis sfingnaci yltgralt re nah ehtepxedetc051 D 0.erge .se>> #eT >f tss rotrohnon nob-gnidtni H ar H..tnocstca014_.0 0 4 5. 6.0 A 2 0 0 0 1rohSnI t art...HoC Hcatn$ t ..A B$ $ ..nA F .gohS i trartnelomalucoc rcatnm sta yaesirehw -H nmotara sni eaf( )esllac aluc detisopnoitS .strohtni omarucel raltnocstcayam sla eb os a ngi rof alaf s escurteruttiw ht hom eucels elittio gn a netistiw mi hporps re etimys rteme( y .g. '2'tsni dae' fo)'1-ihw m hch yaeppahw na netal ecitart alsnnoit si ssim .derohSoc tcatna std ernifeu degnisv a d naW reslaadar sui1 foA 2.tsgn.morroF tni omarucel raltnocstcaela str eraenegetar drof noc tcatel st ss nah 0.2sgnAmort .>> #eT >f tss rotrohnon nob-gnidtni H re H..tnocstca114_ 0 0 4. 6.0 A 2 0 0 0 1rohSnI t ret...HoC Hcatn$ t ..A B$ $ ..nA F .gohS i trretnelomaluc.H rc H.atno stc yamidnietaccni erroyltcted imre denrts utcu sere.i(rw . gnommysyrteim ,dessart alsnnoitmys rtemw ,ygnorsop oiti ntiw er heref ecnt ots ehemmy yrtmelestneyh ,gorda nesmot no motahw s erereht eohs dlu tona eb yn.cte ).ohS i trretnelomalucoc rcatnm stb yani eacidevitrof cni isnonetsys ttemm yrtad e( a .g.roocanid set rofcapsrg-e puo 34P dnammysyrteeps ifica de4P sro 112P & n/12P c c/ufnonois .)srohSoc tcatna std ernifeu degnisv a d naW reslaadar sui1 foA 2.tsgn.morroF tni omreucel raltnocstcana ,ela i treg saren detrof noc tcatel st ss nah 4.2sgnAmort .>> #eT >f tss rotrohnon nob-gnidtni H ar H..tnocstcani( vlov gni)3HX214_.0 0 5 6. 7.0 A 2 0 0 0 1rohSnI t art 3HXX .. nH$ ..A B$ $ ..nA F .gohS i trartnelomalucoc rcatnm sta yaesirehw -H nmotara sni eaf( )esllac aluc detisopnoitS .strohtni omarucel raltnocstcayam sla eb os a ngi rof alaf s escurteruttiw ht hom eucels elittio gn a netistiw mi hporps re etimys rteme( y .g. '2'tsni dae' fo)'1-ihw m hch yaeppahw na netal ecitart alsnnoit si ssim .derohSoc tcatna std ernifeu degnisv a d naW reslaadar sui1 foA 2.tsgn.morohS H tr .. oc Hcatnni tvlov gni 3HCta-H smo eraetfo nmah erepyb deht caf ht tt ta yehovni evlta H smon tao tomitpc lauclaetal dsop oiti .sn>> #eT >f tss rotrohnon nob-gnidtni H re H..tnocstcani( vlov gni)3HX314_.0 0 0 4. 5.0 A 2 0 0 0 1rohSnI t ret 3HXX .. nH$ ..A B$ $ ..nA F .gohS i trretnelomaluc.H rc H.atno stc yamidnietaccni erroyltcted imre denrts utcu sere.i(rw . gnommysyrteim ,dessart alsnnoitmys rtemw ,ygnorsop oiti ntiw er heref ecnt ots ehemmy yrtmelestneyh ,gorda nesmot no motahw s erereht eohs dlu tona eb yn.cte .).rohSni tmretceloralunoc tcatam seb ydni taci evirof cni isnonetsys ttemmd yr atag.e(oc .idroetanof sps r-ecauorg4P pna 3 dmys rtemps yfice deiP sao 142P r n/12P & c/1fnocoisu.)snohS c tratno stc erafed deniisu a gnnav red aaW r sluidafo s2.1 gnA ortsS .mtroh. H H .tnoc tcavni ivloC gnH 3Hota-a smo ernetfmah erepyb deht caf ht tt ta yehovni evla H smot ta tonitpo lamclactalup detisosnoi .>> #eT >f tss rotrohnon nob-gnidtni D ar..H- X-Htnocstca414_.0 0 4 5. 6.0 A 2 0 0 0 1rohSnI t art.H-DX-H. $ ..A B$ $ ..nA F .gohS n trb-noidnoi gnartnH-D -H..oc Xcatn .t>> #eT >f tss rotrohnon nob-gnidtni D re..H- X-Htnocstca514_.0 0 1 3. 5.0 A 2 0 0 0 1rohSnI t ret.H-DX-H. $ ..A B$ $ ..nA F .gohS n trb-noidnoi gnretnH-D -H..oc Xcatn .t>> #eT >f tss rotrohnon nob-gnidtni D ar..H- D-Htnocstca614_.0 0 4 5. 5.2 A 2 0 0 0 1rohSnI t art.H-DD-H. $ ..A B$ $ ..nA F .gohS n trb-noidnoi gnartnH-D -H..oc Dcatnm stb yaer eetalot dsid edro der rosim calpH deota- .sm>> #eT >f tss rotrohnon nob-gnidtni D re..H- D-Htnocstca714_ 0 0 3. 6.0 A 2 0 0 0 1rohSnI t ret.H-DD-H. $ ..A B$ $ ..nA F .gohS n trb-noidnoi gnretnH-D -H..oc Dcatnm stb yaer eetalot dsid edro der rosim calpH deota- .smpxE eire ecn sahwohsht na tai ynretnelomaluc.H r H..apesitaro noel ft ss nah8.1 gnA ortsb smewteu ne-tinuccocnap H ymotasi sc a raeldni tacit ro tah eno ro htob fo seht H emotaam seb yorw ylgnalp .dec>> #eT >f tsD row H-ohtia tupecc rot024_ 1 0 5. 99 A 2 0 0 0 1 H-DhtiW tuoeccArotp $ - A B$ ..P saelhC e kcetoP itneh laordy negdnobnod sro eracehc dek rof ehtserpecne fo tiuselbacca otpeu srgnismoc lnomsu y( deffeJ)yerb-H dnotircairesA .g a rener la elueht s erluoheb d na eccarotprof cae od h.roncxE itpe sno erayrevrar of e-O r Hdna rom oc enommrof HN- dna HN- A .2moc nomorresi r na HO-a nolac aluc detsop oitiop nitnii gnht nrw e gnoeridoitc .n>> #eT >f tss rotrohnon nob-gnidtni D reA...noc tcat s034_ .0 00 91 05. A 2 0 0 0 1rohSnI t ret...DoC Acatn$ t ..A B$ $ ..nA F .gihT et sa tstrelof sop rbissm ylessiyH dgordb nesdno sa idnietacyb dohs tr.i( s .etroht re nah must fov ehd naW reslaadar - ii2.0 gnA orts )mnoD - roccA otpeid rnats.sectoN S :etrohO=C .. C=O eraesbodevrmos mitew se nehtrap fo erhtec-eertnH-O -N ,ro HH-C ..O rb Oigdi .gn>> #eT >f tss rotrohnon nob-gnidtni H re...Loc Acatn st134_1.0 .0 00 03 05. A 2 0 0 0 1rohSnI t ret..LHC Aatno$ tc ..A B$ $ ..nA F .gihT et sr tsropeo sths n troetnilomrluceH ragola. neoD ./roneccArotpota yt-md epatsisecn .>> #eT >f tss rotrohnon nob-gnidtni X reY...noc tcat s234_.0 .0 20 03 05. A 2 0 0 0 1rohSnI t ret...XoC Ycatn$ t ..A B$ $ ..nA F .gihT et sr tsesiana dELA f TRs rotrohtni omreucel raltnocstca . nI eneg,lartni omreucel raltnoc tcatsidecnahs sdluo eb tonhcumams rellaht neht mus fo ehtossataicv ded naW reslaadaR .iieroMtfo t ne nah,toncus hohs c tratno stc naca ebraw gningis of nre rsrorlA .hs l trotnocstcaohs dlueht oferb erxe enimai deos nd emiateI .lretnitsee gnpecxnoitra sac enobr -lyrac ynobni laretoitct sn tahetfoef nrutahs e tro...Ooc Ccatn( st eesellA n te .la991(B )8 ,45-023,923ohs N trO 2OO...tni carenoitna sFB d)-(4 ot ra( tamo )cibracc noatno.stc>> #eT >f tss rotrohnon nob-gnidnim ..roonimni r ret...Xoc Ycatn st334_.0 .0 51 58 00. 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A 2 0 0 1 0rohSnI t ret..LHC LHatno$ tc ..A B$ $ ..nA F .gihT et sr tsropeo sths n troetnilomrluceH ragola. neaH .egolyt nd epatsisecn .>> #eT >f tst rol ooegra..H A.084_1.- .0 2 52 5.0 A 4 0 0 0 1gnoL..H H A.noB-eR dtrop$ de ..A B$ $ ..nA F .gehC t kc sihrnu(ilaecitsyllaol )r gnrope detA..Hnoc tcat .feJ yerfirc iret :mutnoC tca < Wdv )H(Rv + (RWd- )A1.0 nA 2rtsg .mo>> #eT >f tst rol ooegra..D A.184_.0 1 5 0. 0.2 A 4 0 0 0 1gnoL..D H A.noB-eR dtrop$ de ..A B$ $ ..nA F .gehC t kc sihrnu(ilaecitsyllaol )r gnrope detA..Dnoc tcat .feJ yerfirc iret :mutnoC tca < Wdv )D(Rv + (RWd+ )A5.0 nA 0rtsg .mo>> #eT >f tst ros oollamH-D A...gnA el284_08 09 .1 0. .00 A 4 0 0 0 1lamS-D lA..HgnA R elf pe$ ro ..A B$ $ ..eD FeergehC t kc sihernusilaacit ylllamser ltropD de..H-nA A.elgfeJ yerfirc iret :mu.H-DA A.elgn1 > d 00erge .se>> #eT >f tsn ror todnuoD de..H-A A.elgn484_ 0 2 2 I 4 0 0 0 1nuoR-D dA..HgnA R elf pe$ ro ..A B$ $ oteD IeergH-D A..lgnaw seohtis tu .u.uohsb dlor eednuot dtni regelav seu rofbup acilnoitrup esopR( siuqe der rofatcAyrC ).ts .>> #eT >f ts( roernUtrop )devlos tneeccabissv elsdio106_3 1 0 00 002 A 2 0 0 0 1urtSrutcoC eiatnS snevloA tnsecclbisOV e SDI. fo I$ 3gnAyrC latsrts utcu serg nirened laon ooc tiatnal n egrvlos tneeccabissv elsdio ni ehtttal.ecisoM ts ttcurserusol ht e riegnolnar-o egredr gninehwlos tnevlom lucel seevaeeht yrc latsnO .w yl neh ehtamerninien growtsi krts lgno ynob dedg.e(ez .tiloa ses dn emordyhnegonob dedwtenskroht )rc eatsy lrts utcum ers yaivru .evseR audiov l sdia nirts utcum eri yacidn eta ehtsimonois fo sid(edro)derned ytisorf ht mom e.ledsiD edro dersned yti yamu ogtednetcehw ds neraem denis p ec kaeraesp hcrgor sma era toniseddeng ot acolm etmixano aned ytisdir .segehT erp cnesro esba ecne fo iserlaudned ytis ni ehtdiovyam eb rev eifino dp a tnirp/dettold deefficneroF eeiruam rro ptiw LP hNOTAUQS/EZEE .ioV o sd04 fgnA 3** yamoccadomm eta.O2HamS m llceloselucus sa hteT yharfordnaruvah yt eacipov lemulni seht 001 ot 002*gnAr 3*egna .ihT et sr tsropet stv ehmulofo eeht ral tseglos tnevcca isse elbdiov ni ehtrts utcu .erp A repaper itroa gnyrc latsrts utcuw er htiis afingnacios tnevlca tssecelbiiov hs ddluo ta ehtsaelid tsucsht ssi e.eus>> #eT >f tsT roL OOEGRAnU( operdetros )nevlca tssecelbiiov sd206_ 0 0 0 A 2 0 0 0 1YREVRAL S EGevloA tnsecclbisOV eS(DIni )rtS utcu er ! ofnIihT et sr tsropeo st a nvlos tneeccabissv el diot nis ehcurterutot ,al o egr ro ootemitnoc imusf gnt roc eherruP tnOTALev Noisrof n a reromted elia dana isylsa srap fo teht lav tadi noi.nuresU eht LOS po Vnoitrof rom ed eliat .scuS a hnraw gnihgimla ti oscidn etatahteht mys rtemsi ycni lpmo eteg.e hs .dluovah eb es neicepdeif sa 1-P dna ton ,1Pvael gni tuoflah fo eht inu ec tc lletno .tn>> #eT >f tsT roL OOEGRAinU eC tf llV ro DIOraes hc306_ 0 0 0 4 0 A 0 0 1tinUleC OT lal O egr rofDIOVAES HCRS nicurterut ! ofnI oN raesf hcs roevloa tnsecclbisOV e SDIenod sa trap fo ILAVITADi NO neiv fo wral u eg-tinllec .>> #eT >f tsT roM OO ynaDIOV S406_ 0 0 0 A 4 0 0 0 1 ooTynaMIOV D SDcete detS nicurterut... ........ .. ! ofnIooT nam os ynevlca tssecelbiIOV .SD== #======================================================================== ==>> #eT >f ts( roopeRdetrs )evloa tnsecclbisov e sdi506_ 0 0 0 A 4 0 0 0 1urtSrutcoC eiatnS snevloA tnsecclbisOV e SDI. fo I$ 3**AyrC latsrts utcu serg nirened laon ooc tiatnal n egrvlos tneeccabissv elsdio ni ehtttal.ecisoM ts ttcurserusol ht e riegnolnar-o egredr gninehwlos tnevlom lucel seevaeeht yrc latsnO .w yl neh ehtamerninien growtsi krts lgno ynob dedg.e(ez .tiloa ses dn emordyhnegonob dedwtenskroht )rc eatsy lrts utcum ers yaivru .evseR audiov l sdia nirts utcum eri yacidn eta ehtsimonois fo sid(edro)derned ytisorf ht mom e.ledsiD edro dersned yti yamu ogtednetcehw ds neraem denis p ec kaeraesp hcrgor sma era toniseddeng ot acolm etmixano aned ytisdir .segehT erp cnesro esba ecne fo iserlaudned ytis ni ehtdiovyam eb rev eifino dp a tnirp/dettold deefficneroF eeiruam rro ptiw LP hNOTAUQS/EZEE .ioV o sd04 fgnA 3** yamoccadomm eta.O2HamS m llceloselucus sa hteT yharfordnaruvah yt eacipov lemulni seht 001 ot 002*gnAr 3*egna .ihT et sr tsropet stv ehmulofo eeht ral tseglos tnevcca isse elbdiov ni ehtrts utcu .erp A repaper itroa gnyrc latsrts utcuw er htiis afingnacios tnevlca tssecelbiiov hs ddluo ta ehtsaelid tsucsht ssi e.eustoN T :eu eho esLP fNOTAUQS/EZEEsaw per etroni deht FIC >> #eT >f tsT roL OOEGRAeR( trop )devlos tneeccabissv elsdio606_ 0 0 0 A 4 0 0 0 1YREVRAL S EGevloA tnsecclbisOV eS(DIni )rtS utcu er ! ofnIihT et sr tsropeo st a nvlos tneeccabissv el diot nis ehcurterutot ,al o egr ro ootemitnoc imusf gnt roc eherruP tnOTALev Noisrof n a reromted elia dana isylsa srap fo teht lav tadi noi.nuresU eht LOS po Vnoitrof rom ed eliat .scuS a hnraw gnihgimla ti oscidn etatahteht mys rtemsi ycni lpmo eteg.e hs .dluovah eb es neicepdeif sa 1-P dna ton ,1Pvael gni tuoflah fo eht inu ec tc lletno .tn>> #eT >f tsc roisnonetso ycoB f sdn dnarooCanid setC ni FI107_.1 2 0 0. 0.3 A 1 0 0 0 1dnoB claC ,X$$peRD ,Y..ve F$ mgiS anoB id dnats secevigni neht FIC era orc c-sskcehw de htirrocopsenidn glav seuclactaluf de mor ehtroocanid.setlA streera tes ta 2,1 dnais 3 amgved itail noleve .stoN D :euafes tl'.u.ra ssu ew deereh on g usnevi.e( f .gC ro )H- nI eneg,larlla fid erefsecnohs dluw ebihtiht nsa eicosdetau.s .amS d llefficnerm sea yaesirorf or midnu .gnreV al y egrivedoitao( nez rd oratsi)ecnron llamni yacidi etrocntcer yleps ifics deemmy yrtrepooitao snht nsa eicosdetaota ,sm' ro-tuc-dnatsap'gni fo ocnitapmelbiFIC .s'>> #eT >f tsc roisnonetso ycnA fselgdna ooC nidrseta ni FIC207_.1 2 0 0. 0.3 A 1 0 0 0 1lgnA eclaC ,X$$peRD ,Y..ve F$ mgiS anoB nA dselgvig i neht nIC era Frc e-ssocehc dekhtiwroc pseridnov gneula slac aluc detmorfeht ooc nidrsetaA .trelra ses eta t2,1 dna s 3 amgived itail noleve .s nI eneg,larlla fid erefsecnohs dluw ebihtiht nsa eicosdetau.s .amS d llefficnerm sea yaesirorf or midnu .gnyreVral d egaivenoiton slamr yldni tacini errocltceps yfice deimmysyrteepo itar snot noa ehcossetaita d,smo ro tuc'dna-sap-gnitfo 'cni apmolbitIC e.s'F>> #eT >f tsc roisnonetso ycoT foisra snC dndrootanii seIC n F307_.1 2 0 0. 0.3 A 1 0 0 0 1sroT noiclaC ,X$$peRD ,Y..ve F$ mgiS aroT noisgna selevigni neht FIC era orc c-sskcehw de htirrocopsenidnav gseullac aluc detmorfeht ooc nidrsetaA .trelra ses eta t2,1 dna s 3 amgived itail noleve .s nI eneg,larlla fid erefsecnohs dluw ebihtiht nsa eicosdetau.s .amS d llefficnerm sea yaesirorf or midnu .gnyreVral d egaivenoiton slamr yldni tacini errocltceps yfice deimmysyrteepo itar snot noa ehcossetaita d,smo ro tuc'dna-sap-gnitfo 'cni apmolbitIC e.s'F>> #eT >f tsc roisnonetso ycoC fcatniD tnats sec dnarooCanid setC ni FI407_.1 2 0 0. 0.3 A 1 0 0 0 1tnoC tcaclaC ,X$$peRD ,Y..ve F$ mgiS atnI omreucel raltnocstcasil dett niC eha FIc erkceha deniagt ts ehooc nidrseta ni eht.FICelA str era tes1 taa 2,3 dngis d amaivenoitvel .sle>> #eT >f tsc roisnonetso yc-H fdnoBH-D sid cnata seC dndrootanii seIC n F507_.1 2 0 0. 0.3 A 1 0 0 0 1 H-D claC ,X$$peRD ,Y..ve F$ mgiS adyH egoroB-nD dnl H-etsini deht FIC si cehc.deklA streera tes ta 2,1 dna s 3 amgived itail noleve .s>> #eT >f tsc roisnonetso yc-H fdnoB..H iD Anats sec dnarooCanid setC ni FI607_.1 2 0 0. 0.3 A 1 0 0 0 1...H AclaC ,X$$peRD ,Y..ve F$ mgiS adyH egoroB-nH dn A..tsili deht nIC esi Fehc dekclA .streera tes ta 2,1 dnas 3 amgived itail noleve .sihT LA s TREg sireneyllaler deta ot ocnicerrys ttemmc yrsedohT .ys etemm yrmun rebni seht mys rtemoc ys edrqp_ohs dlurrocopset dnht oxe eserpnoisrof i s ht nIC eT .Fesohpxe ssersnoinac eb ffidnereof tid rreff tnefos rawtap egakc .se.g.Esap gnitb-H dnolbatad eg atrenedetatiw LP hNOTAtni a o FICenegetariw dS htXLEHam Lar y esisihtELA .TRunaMc laerrooitc n fo ehtmmysyrtedoc hs edluo eb virt.lai>> #eT >f tsc roisnonetso yc-H fdnoB..D iD Anats sec dnarooCanid setC ni FI707_.1 2 0 0. 0.3 A 1 0 0 0 1...D AclaC ,X$$peRD ,Y..ve F$ mgiS adyH egoroB-nD dn A..tsili deht nIC esi Fehc dekclA .streera tes ta 2,1 dnas 3 amgived itail noleve .sihT LA s TREg sireneyllaler deta ot ocnicerrys ttemmc yrsedohT .ys etemm yrmun rebni seht mys rtemoc ys edrqp_ohs dlurrocopset dnht oxe eserpnoisrof i s ht nIC eT .Fesohpxe ssersnoinac eb ffidnereof tid rreff tnefos rawtap egakc .se.g.Esap gnitb-H dnolbatad eg atrenedetatiw LP hNOTAtni a o FICenegetariw dS htXLEHam Lar y esisihtELA .TRunaMc laerrooitc n fo ehtmmysyrtedoc hs edluo eb virt.lai>> #eT >f tsc roisnonetso yc-H fdnoBH-D A..lgnAa seC dndrootanii seIC n F807_.1 2 0 0. 0.3 A 1 0 0 0 1.H-D A.claC ,X$$peRD ,Y..ve F$ mgiS adyH egoroB-nA dnelgnH-D A..tsili deht nIC esi Fehc dekclA .streera tes ta 2,1 dna s 3 amgived itail noleve .sihT LA s TREg sireneyllaler deta ot ocnicerrys ttemmc yrsedohT .ys etemm yrmun rebni seht mys rtemoc ys edrqp_ohs dlurrocopset dnht oxe eserpnoisrof i s ht nIC eT .Fesohpxe ssersnoinac eb ffidnereof tid rreff tnefos rawtap egakc .se.g.Esap gnitb-H dnolbatad eg atrenedetatiw LP hNOTAtni a o FICenegetariw dS htXLEHam Lar y esisihtELA .TRunaMc laerrooitc n fo ehtmmysyrtedoc hs edluo eb virt.lai>> #eT >f tsL roaenioT roisri snIC n F017_ 0 0 0 I 4 0 0 0 1eleD1 et3-2- ro -3-2iL 4raenroT noisgnA . el# .. D A$ ! oroT noisgna selcepseifini deht FIC era ehc dekcrof eht il' raenrav yteihw ' ere enob ro htot fo1 eh3-2-dna 3-2 b 4- dnogna sel erasolcot e081 geD HS .LXLEw 79 llienegetaroht ' essrotsnoiof ' rlom lucec seatnoniniil graeniom eiteE( s .g.ateM=C-l .)O>> #eT >f tsl rolebaorp melbof soB r sdnC ni FI117_ 0 99 99 A 1 0 0 0 1DNOB nknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof gnA selC ni FI217_ 0 99 99 A 1 0 0 0 1LGNA EnknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof roT noisni sFIC 317_ 0 99 99 A 1 0 0 0 1SROT NOInknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof noC tcatsiD cnati seIC n F417_ 0 99 99 A 1 0 0 0 1TNOC TCAnknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof B-H dno H-Dtsidecnani sFIC 517_ 0 99 99 A 1 0 0 0 1 H-D nknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof B-H dnoA..HsiD cnati seIC n F617_ 0 99 99 A 1 0 0 0 1...H AnknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof -H dnoB..D iD Anats secC ni FI717_ 0 99 99 A 1 0 0 0 1...D AnknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsl rolebaorp melbrof B-H dno.H-DA A.elgnni sFIC 817_ 0 99 99 A 1 0 0 0 1.H-D A.nknU nwoI ronocntsis tneebaL.. l........ A$ehW al nslebera uof o dneg ntemoi yrsmetob( ,sdngna sel.cteht )a tan eri to neht ooc nidr etatsilna ,la d tren17_ si ussi ,dealer deta ottrel07_ .n>> #eT >f tsU rousunL laleba s027_ 0 2 2 I 4 0 0 0 1bmuNo renU fausuoN/ltS-nadnaL drleba.. s........ I$ etoN pU 4 otahC tcarL relebafo seht pyt 1C eH ,1,10101N i ,A .e.mehclacimys lob +mun rebpo +noitl laettera rot e eb ferperre .d>> #eT >f tsc roisnonetso ycoB f sdn dnarooCanid setC ni FI127_.1 2 0 0. 0.3 A 1 0 0 0 1dnoB claC ,X$$peReD Y...v F$ .gnAmaS sa e107 tub rof sid cnatiw euohtus tse( .)dffiDnerei ecet sdets ni mret s fo sgnAmort .s>> #eT >f tsc roisnonetso ycnA fselgdna ooC nidrseta ni FIC227_.1 2 0 0. 0.3 A 1 0 0 0 1lgnA eclaC ,X$$peReD Y...v F$ rgeD eemaS sa e207 tub rof gna w elohtis tue( u.)dsfiD eref ecnt sietseni dret o sm fgeD seer .>> #eT >f tsc roisnonetso ycoT foisra snC dndrootanii seIC n F327_.1 99 09 .9 .99 A 1 0 0 0 1sroT noiclaC ,X$$peReD Y...v F$ mgiS amaS sa e307 tub rof rot noistiw tuoh us dse(D .)efficnersi eset dett nismre fo rgeD.see>> #eT >f tsc roisnonetso ycoC fcatniD tnats sec dnarooCanid setC ni FI427_.1 2 0 0. 0.3 A 2 0 0 0 1tnoC tcaclaC ,X$$peReD Y...v F$ .gnAmaS sa e407 ub ,of tid rnatsw ecohtis tue( u.)dsfiD eref ecnt sietseni dret o smnA frtsg.smo>> #eT >f tsc roisnonetso yc-H fdnoBH-D sid cnata seC dndrootanii seIC n F527_.1 2 0 0. 0.3 A 2 0 0 0 1 H-D claC ,X$$peReD Y...v F$ .gnAmaS sa e507 tub rof sid cnatiw euoht.s t( .u)dseiD .reffecnera set edets ni ret o smnA frtsg .mo>> #eT >f tsc roisnonetso yc-H fdnoB..H iD Anats sec dnarooCanid setC ni FI627_.1 2 0 0. 0.3 A 2 0 0 0 1...H AclaC ,X$$peReD Y...v F$ .gnAmaS sa e607 tub rof sid cnatiw euoht.s t( .u)dseiD .reffecnera set edets ni ret o smnA frtsg .mo>> #eT >f tsc roisnonetso yc-H fdnoB..D iD Anats sec dnarooCanid setC ni FI727_.1 2 0 0. 0.3 A 1 0 0 0 1...D AclaC ,X$$peReD Y...v F$ .gnAmaS sa e707 tub rof sid cnatiw euoht.s t( .u)dseiD .reffecnera set edets ni ret o smnA frtsg .mo>> #eT >f tsc roisnonetso yc-H fdnoBH-D A..lgnAa seC dndrootanii seIC n F827_.1 2 0 0. 0.3 A 1 0 0 0 1.H-D A.claC ,X$$peReD Y...v F$ rgeD eemaS sa eELA 7 TRb 80f tua roelgntiw tuohu.s e( ..)dsfiD erefsecnera set det ni mretfo sgeD seer .>> #eT >f tsc roisnonetso ycoB fs dn s'u dnarooCanids et s'uC ni FI137_.3 6 01 0. 0.2 A 1 0 0 0 1dnoB claC ,X$$peR.. Y.... I$ R-usoital A egratar o oiht fer etropa dec dnuclaetalob ds dn'.u.si suof .dnehT esu fo FD ai XIrtsnitcum nothgiuac s es hcuaw aninris g ecnlac aluc det.u.sa s'b erdesa no operdetrrav cnaio se.ylntoN :1_e'us no seht inu ec-td llneminoisra sat e nekotnicca tnuo ni ehtlac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sltoN :2_eonA rehtuos ecr rof ehtcsidaper ycnwteb neeclactalua de dnper etrous dc s'b naht et tav ehdilaoitaos nawtfh era saseccno st yl oeht rav cnaio seht fer eenifap demarsret sa oppo dest otf eh lluv-ocaira ecntam xirdesu yb .g.eEHS LXL rof ehtclactalu noid fovirep demararete stiw sa hicosdeta'us C .stsnoniarr/dertseeniaer deniftnemyam uac l esegra-oc iravecna .s>> #eT >f tsc roisnonetso ycnA fselgdna ooC nidrseta ni FIC.u.s s'237_.2 4 0 0. 0.8 A 1 0 0 0 1lgnA eclaC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetalob da dnelgnu.s s'.f sidnuo .ihT hc s kceuohsw dl nra roforreuoenor sidnu :gn.g.E501 1(5.t )901 o(5.5o )2 r501 5(0.ot )501 )5(.ctetoN L :eegrafid erefsecnera sop lbishw ec neatre ninoc artsstniser/iart stnerewppa deil ni ehtiferemen( tn.g.eeht ALF po Tnoit ni LEHS79LX .)toN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sltoN :2_eonA rehtuos ecr rof ehtcsidaper ycnwteb neeclactalua de dnper etrous dc s'b naht et tav ehdilaoitaos nawtfh era saseccno st yl oeht rav cnaio seht fer eenifap demarsret sa oppo dest otf eh lluv-ocaira ecntam xirdesu yb .g.eEHS LXL rof ehtclactalu noid fovirep demararete stiw sa hicosdeta'us C .stsnoniarr/dertseeniaer deniftnemyam uac l esegra-oc iravecna .s>> #eT >f tsc roisnonetso ycoT foisra snC dndrootanii seIC ns Fs'u.337_.4 6 0 0. 0.8 A 1 0 0 0 1sroT noiclaC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetalot doisrna n elg.u.si s'of s.dnuihT hc s kceuohsw dl nra roforreuoenor sidnu :gn.g.E501 1(5.t )901 o(5.5 )2 ro .501)5(0 ot (501e )5 .cttoN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sltoN :2_eonA rehtuos ecr rof ehtcsidaper ycnwteb neeclactalua de dnper etrous dc s'b naht et tav ehdilaoitaos nawtfh era saseccno st yl oeht rav cnaio seht fer eenifap demarsret sa oppo dest otf eh lluv-ocaira ecntam xirdesu yb .g.eEHS LXL rof ehtclactalu noid fovirep demararete stiw sa hicosdeta'us C .stsnoniarr/dertseeniaer deniftnemyam uac l esegra-oc iravecna .s>> #eT >f tsc roisnonetso ycoC fcatniD tnatss ec .u. dnarooCanids et .u.C ni FI437_.2 4 0 0. 0.8 A 1 0 0 0 1tnoC tcaclaC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetaloc dcatnid tnatss ec'.u.si suof .dntoN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sl>> #eT >f tsc roisnonetso yc-H fdnoBH-D sid cnat.s ea .uC dndrootani.s eni uFIC 537_.2 4 0 0. 0.8 A 1 0 0 0 1 H-D claC ,X$$peR.. Y.... I$ R-usoital A egratar o oiht fer etropa dec dnuclaetal-H ddnobH-D sid cnat.s es'.u si uof .dn ehT esua foIFD ni Xurtsoitcim n thgsuacus ea hcraw gninnis eclac aluc det.u.sa s'b erdesa no operdetrrav cnaio se.ylntoN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sl>> #eT >f tsc roisnonetso yc-H fdnoB..H iD Anatss ec .u. dnarooCanid setC ni FI637_.2 4 0 0. 0.8 A 1 0 0 0 1...H AclaC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetal-H ddnob..H id Anatss ec'.u. s si nuof .dtoN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sl>> #eT >f tsc roisnonetso yc-H fdnoB..D iD Anatss ec .u. dnarooCanid setC ni FI737_.2 4 0 0. 0.8 A 1 0 0 0 1...D AclaC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetal-H ddnoB..D d A.atsi ecn.u.si s' suof .dn>> #eT >f tsc roisnonetso yc-H fdnoBH-D A..lgnAna eoC didroetanni sFIC u.s .837_.2 4 0 0. 0.8 A 1 0 0 0 1.H-D A.claC ,X$$peR.. Y.... F$ R-usoital A egratar o oiht fer etropa dec dnuclaetal-H ddnoBH-D A..lgna.s es'.u si nuof .dtoN s :e s'ut nou eh-tinllecmid isne sno eraekatni na otuocci tnht n elac alucnoit fo epxedetc'us T .s sih yamuseri tlal n egrffidnere secteb neewpxe etcena der dtrops de s'unehwiht oc sirtnitubi noon sni tdulc de ni ehtoperdetr'us i ,sap ncitrralurof ani rucc etatinulec- .sl>> #eT >f tsm roissiB gn dnoi usIC n F147_.0 99 09 0. 0.9 A 1 0 0 0 1dnoB claC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no dnoB ni .FIC>> #eT >f tsm roissiA gnelgnu.s ni .FIC 247_.0 99 09 0. 0.9 A 1 0 0 0 1lgnA eclaC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no dnoBgna i elIC n .F>> #eT >f tsm roissiT gnisros no .u.C ni FI347_.0 99 09 0. 0.9 A 1 0 0 0 1sroT noiclaC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no sroT noilgnani eFIC .>> #eT >f tsm roissiC gnatnoD tcatsi ecn.u.sni FIC 447_.0 99 09 0. 0.9 A 1 0 0 0 1tnoC tcaclaC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no tnoc tcatsiDecna ni .FIC>> #eT >f tsm roissiH gnnoB--D did Hnatss ec .u.C ni FI547_.0 99 09 0. 0.9 A 1 0 0 0 1 H-D claC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no oB-HD dnd H-atsi ecnC ni .FI>> #eT >f tsm roissiH gnnoB-.H dD A.atsi ecn.u.s ni FIC647_.0 99 09 0. 0.9 A 1 0 0 0 1...H AclaC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no oB-HH dnA...sid cnatni eFIC .>> #eT >f tsm roissiH gnnoB-.D dD A.atsi ecn.u.s ni FIC747_.0 99 09 0. 0.9 A 1 0 0 0 1...D AclaC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no oB-HD dnA...sid cnatni eFIC .>> #eT >f tsm roissiH gnnoB--D dA..HgnA s el .u.C ni FI847_.0 99 09 0. 0.9 A 1 0 0 0 1.H-D A.claC ,X$$peR.. Y.... ssiM gni uskiL ylessim gni.u.s no oB-HD dn..H-na A elgC ni .FI>> #eT >f tss roesnesselnoB .s di .uIC n F157_.0 99 09 0. 0.9 A 4 0 0 0 1dnoB claC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart dentsidecna .selP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnesselgnA s el .u.C ni FI257_.0 99 09 0. 0.9 A 4 0 0 0 1lgnA eclaC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart denlgna .seelP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnesselroT noisu.s ni .FIC 357_.0 99 09 0. 0.9 A 4 0 0 0 1sroT noiclaC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart densrot noilgna .seelP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnesselnoC tcatsiD cnat.s e .uC ni FI457_.0 99 09 0. 0.9 A 4 0 0 0 1tnoC tcaclaC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart dentnoc tcatsidecna .selP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnessel-H dnoBH-D sid cnat.s ei .uIC n F557_.0 99 09 0. 0.9 A 4 0 0 0 1 H-D claC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart dentsidecna .selP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnessel-H dnoB..H iD Anatss ec .u.C ni FI657_.0 99 09 0. 0.9 A 4 0 0 0 1...H AclaC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart dentsidecna .selP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tss roesnessel-H dnoB..D iD Anatss ec .u.C ni FI757_.0 99 09 0. 0.9 A 4 0 0 0 1...D AclaC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart dentsidecna .selP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tsS roesnessel-H dnoBH-D A..lgnA.s ei .uIC n F857_.0 99 09 0. 0.9 A 4 0 0 0 1.H-D A.claC ,X$$peR.. Y....eS lesn sse us nA .u.sohs dlu tong ebnevi ni eht FIC rofsnociart denlgna .seelP esacehcof krp rrepofer meni tnetatsf susgal.e( R .g )>> #eT >f tst rop eheser ecna foel t tsa enosrot noilgnani eeht FIC 067_ 0 2 2 I 1 0 0 0 1 FICtnoCsnia on sroT noilgnA. se................ ? ofnIehT FIC noc niaton srot noisgna e elirtn .sesihTgim b thca epmochsilw de htieht EHS LXLtsnitcur noiFNOC .cnI isuli none sruocdega yb atcAyrC .ts tub tonecenrass ylib osto y rehuoj lanr .s>> #eT >f tst rop eheser ecna foel t tsa eno H-Xt niC eh FI167_ 0 2 2 I 1 0 0 0 1 FICtnoCsnia on H-XdnoB.. s.................... elP esacehC kehT FIC noc niaton sH-X noB .sdsihTgim b thac edesu yb tonnisuht g eEHS LXLtsnitcur noiDNOB.H$ cnI isuli noer sriuqb decA yC attsyrub .on t tcen asseylir os o ybrehtuoj lanr .s>> #eT >f tsa roel t tsa eno-Y-Xro HY-H e H-yrtn ni eht FIC267_ 0 2 2 I 1 0 0 0 1 FICtnoCsnia on -Y-Xro HY-H A H-elgn.. s........ elP esacehC kehT FIC noc niaton sY-X o H--H r H-Ydnobgna .selihT im s thgc ebesuayb dton isu t gnS ehXLEHni LurtsoitcOB n$ DNT .Hesohtad hs adluosla eb opus eilp dehw -H nmotara sni edortdecu no clactalup detisosnoidna ro/ifer denidir gn no iehtac reirrta r .mocnI isuli noer sriuqb decA yC attsyrub .on ten tssecliraos y yb ehtooj ranru .sl>> #eT >f tsm roissib gnsdno ni FIC367_0.0 0 1 1. 0.5 I 1 0 0 0 1ocnIelpmC etB FI dnotsilteD etceR( dE/pe)dpx... F$ itaR onoB il di tsIC nil Fylekcni lpmo.ete>> #eT >f tso rocrevlpmo etednobni sFIC 467_.0 5 0 0. 0.5 I 4 0 0 0 1revOpmocetelFIC noB iL dD tscete detpeR(pxE/. )d F$ itaR oehT FIC noc niatom sb ersdnoaht ht nnu eeuqites ni ,acidgnitder adnu.ycn nA maxe elpr sinudecnadud yot eeht cni isulo noys ftemmr yrtaleb desdno .>> #eT >f tss roepsuC tcb H-sdno ni FICtoN(uac thgehtosiwr )e077_.0 0 0 0. 0.0 A 2 0 0 0 1psuS tce H-CdnoB ni :FIC$ --A B$ $ ..nA F .gpeR trou nousunC lab H-sdnoton uac thgo nirehtset .st>> #eT >f tss roepsuN tcb H-sdno ni FICtoN(uac thgehtosiwr )e177_.0 0 0 0. 0.0 A 2 0 0 0 1psuS tce H-NdnoB ni :FIC$ --A B$ $ ..nA F .gpeR trou nousunN lab H-sdnoton uac thgo nirehtset .st>> #eT >f tss roepsuO tcb H-sdno ni FICtoN(uac thgehtosiwr )e277_.0 1 0 4. 5.1 A 2 0 0 0 1psuS tce H-OdnoB ni :FIC$ --A B$ $ ..nA F .gpeR trou nousunO lab H-sdnoton uac thgo nirehtset .sttoN E :epecxnoitac seb na-H smot ni dica..O O..Hirb segd ro H ni+2O5 ( rdyHuinos )micep .se>> #eT >f tss roepsuC tcb C-sdno ni FICtoN(uac thgehtosiwr )e377_.0 0 0 0. 0.0 A 2 0 0 0 1cehCol kC gnB C- dnoC ni :FI--A$B$ $ . nA F .gpeR trou nousunC lab C-sdnoop ,biss yl tonguaci thto n rehtset .scxE itpe snolcni edu C-Ctsidecnafo sora dnu57.1gnA ni .g.e .2,1 cid-abraolc-d-oscedoroba.ena>> #eT >f tst rol ooegrae / norrsuoenob id dnats ec477_.3 4 59 0. 0.9 A 1 0 0 0 1psuS tce Y-XdnoB ni :FIC$ --A B$ $ ..nA F .gkiL yleorrEuoenoB sE dnyrtn .>> #eT >f tst rol ooegrae / norrsuoenoC tcatsid cnat e577_.4 6 09 0. 0.9 A 1 0 0 0 1psuS tce Y-XtnoC ni :FIC$ --A B$ $ ..nA F .gkiL yleorrEuoenoC scatnnE t.yrt>> #eT >f tst rol ooegrae / norrsuoeB-H dno H-Dsid cnat e677_.1 1 3 5. 0.2 A 1 0 0 0 1psuS tce H-DtsiD ni :FIC$ --A B$ $ ..nA F .gkiL yleorrEuoen-D snE H.yrt>> #eT >f tss roepsuA tcelgn ni FICtoN(uac thgehtosiwr )e977_.0 0 0 0. 0.0 I 4 0 0 0 1psuS tceI rolerrnaveB( t)dnognA i elIC n.. F# .. C A$kcehsoP lbisre yenor suonoB(na)d elgsselaht 54 nged .eerehT gna m elthgi eb noc edis der rofmiletani noimorfeht FIC ehw ri nelertnavhT .A siTRELnac sla eb oirt reggw de neh ehtissadengcco napuf ycotcaa sri errocntcer .>> #eT >w tshtehc redrootanif se mrooc acenn det tes087_ 0 0 0.1 A 1 0 0 1 0rooCanid setn odF to mrorP arepoC ylennodetcteS elP esa! oDotA g smnevi ni IC ahs Fdluorof a mnoc'tcens de,'tee.i on .mys rtem yepo itar sno eradeent deeg ota t smoa ninob gnidsop oitiA .nnoc tcens deo te fota i smon sen tdederof eht ael s tsrauqr senifenemeu( tselnyh sgorda nesmotera ot a ebdedd ta clactalup detisosnoiG .)emoe yrttsilsgniob( ,sdngna ,selrot nois & sob-H)sdnceb emoiwnuydlerof non noc-tcena de motstes .>> #eT >f tsF rokcalv x eularof neC sortemmycirtaps g-ecpuor187_ 0 0 0 A 1 0 0 0 1calFaP kemar retg sinevirof neC ortcapSrg e.puo ? orrE rF A kcalrap temav reeula si orreuoen ylsevigof n a rurtsrutcer etrop de ni ec aortnmmysirteps c-ecauorg .p>> #eT >f tsU rousunC la2ON- na OC-Com 2yteinoB eg dtemo yr287_ 1 0 0. 0.2 A 2 0 1 0 0sunU laudnoBoeG rtemof y$ roM AyteiorA dnu$ hC B kceraW gninrof p a isso elbasimgissnemnfo tN-C a 2OC dn2OC-iom eite .sehT oeg rtemfo yeht per etroom dyteippa srae ot u ebusuni/lanocntsis.tneehT O-C nob id dnats secC ni2OC-era pxe etceot ddda pu a ottuob5.2 seT rC treti :aiRELAof T-C rob Os dn< mu4.2 na 8-C d < C84.1gnA orts mehT O-N nob id dnats secC ni2ON-era pxe etceot ddda pu a ottuob4.2 seT rC treti :aiRELAof T-N rob Os dn> mu4.2 na 8-C d > C84.1gnA orts m>> #eR >tropeht mun reba fosmottiw en hitag_ evmotatis_id_edrosg_repuor # 987_ 0 0 0 I 4 0 0 0 1motAiw sN httage eviota_is_md_etrosi_reduorg# p I$ cehC kn A tage eviulavfo eeht ta_ s_mo_etiosidredrorg_n puebmufo r na motadni taci seehw rehtaht ta ti moap so tr a fuorgid pdrosdereevo a rmmysyrteele tnem .ehC w kchteht re sihagenevitgis sa nngistnemppa seil .>> #eT >W tshtehC re .G.iseR eudU nictin lle xoB097_ 0 2 2 I 4 0 0 0 1tneCo errG ftivaon yiW tnihtinU eC t :lldseR# . I$ etoNlnU sse rofog ar doosaem ,nceloralueps seicohs dlut ebsnarmrof deyb( mys rtemna yro/dart alsnnoitos )aht ht t rietnec serg foivar ytera olc t esro otiw nih ehttinulec-ob lsdnuhT .i si a sirtsr tc elu rof ehtiam ps neiceD .saivenoitrf st mo siheneg larelurera rof ams relldda oiti laneps seicehw er navelf tni roretnelomalucni raretoitcw sn hti ehtniameps seic .>> #hC > kce ehtosbaetulnoc ugifitaro nohc flariota ni mhc' larips ' rg197_ 0 0 0 I 4 0 0 0 1 ehTedoMah lhC slari yti$ taC( AarihPS l )RG$ eV ByfirihT et sa tserddsesseht noc tsisycne fo ehtosbaetulnoc ugifitar nossa mngi tnen nic-nortnemysortems cicurterutiw sp hteporys rtemm yrepo itar snoe.i(la .am lcirtw se htietednimr tna)1 =lno .yreV yfi ehtS/R(ba )ulosc etifnoarugnoitssa mngi tnet fo sihmotadna eht noc tsisycne fo ehtosbaetulnoc ugifitari noilpm tict niC ehd-FI atatiw ht hi taht nO' ePETRli 'tsulitar .nosroT noilgnas seluohah dt ev ehroc tcergis .nehT sba tulots etcur eruissaemngs tnluohla db osoc esisntnettiw ht h ewol tseulavfo eeht alF p kcmararetedna ro/wonksba tulooc egifntaru.noi>> #hC > kce ehtosbaetulnoc ugifitaro nohc flariota ni mon' hc-nlarips ' rg297_ 0 0 0 I 1 0 0 0 1 ehTedoMah lhC slari yti$ taP( AraloPS )RG$ eV ByfirihT et sa tserddsesseht noc tsisycne fo ehtosbaetulrts utcua ergissnemn t.i( p .eralo yti.cteni )non nec-sortemmycirtrts utcu sers niecaporg spuaht ni tdulcmi eporps reemmy yrtrepooita( sn.g.erim rornalp.)seehC t kc( eh)S/Rsba tulooc egifntaru noiissaemngo tnht fa si mot dnaeht noc tsisycne fo ehtosbaetulnoc ugifitari noilpm tict niC ehd-FI atatiw ht hi taht nO' ePETRli 'tsulitar .no>> #hC > kce ehtosbaetulnoc ugifitaro nohc flariota ni mnec sortemmycirtgps r397_ 0 0 0 A 4 0 0 0 1 ehTedoMah lhC slari yti$ taC( ArtnePS o )RG$ eV ByfirihT et sa tserddsesseht noc tsisycne fo ehtosbaetulnoc ugifitara nogissnemn t fo elomelucni seht per etrosa demmycirtinu ma t gnoroocanid,setlom lucep raesertatnsnoidna ehc acimid larga .smehC t kc( eh)S/Rsba tulooc egifntaru noiissaemngo tnht fa si mot dnaeht noc tsisycne fo ehtosbaetulnoc ugifitari noilpm tict niC ehd-FI atatiw ht hi taht nO' ePETRli 'tsulitar .no>> #eR >tropeht lac aluc detlaV'ecnenoB v 'dnelaf ycm rolate s497_ 0 0 0 A 5 0 0 0 1tneTvitaoB eV dnnelaf yc$ roB$ A... $ ..oN F etihT et sr tsropet stv ehnelao ycna fota sa merp tcidb deht yaV ecnel enoB oM d.ledeeS :E.N rB . ese.M &K'O ffee1( e)199tcA rC a.tsy74B 91 ,91-2 .7D.I rB . nwo002( .)2 ehTmehClacinoB ni donI nagrC ciimehyrts : hT oB eV dnnelaM ecledoxO .drofinU srev ytiserP .sroM xe ecilpi ti ofnt noc ehuclaital sno naco ebiatb denr ybinnut gn ehlac alucnoitxe scilpyltitiw ht hLP eNOTAtpo noidnoBelaV.ecntoN T :eu ehrednniylht gyroe si ipmeacirna lim d thg tonlppaot yeht c esah ta dnag.e(hc .egraps deice .)s>> #eT >f tsC roota-aL mslebdrO dere597_.0 0 0 0. 0.0 I 4 0 0 0 1tA-Ci moIC noC FidroetansiL uo tfo tqeS cneu.. e N A$ etootA i smht nIC era Fon eig t nevl nicigoo laredr.i( C .eC ,1te 2 ).cehT cer emmodednorp udeci erot sros ht tta el mo tsis ni emoigol lacdro b rerofeht eif e laniferemenc tnelcy .s>> #eT >f tsO roota-aL mslebdrO dere697_.0 2 0 0. 0.2 I 4 0 0 0 1tA-Oi moIC noC FidroetansiL uo tfo tqeS cneu.. e N A$ etootA i smht nIC era Fon eig t nevl nicigoo laredr.i( O .eO ,1te 2 ).cehT cer emmodednorp udeci erot sros ht tta el mo tsis ni emoigol lacdro b rerofeht eif e laniferemenc tnelcy .s>> #eT >f tsN roota-aL mslebdrO dere797_.0 2 0 0. 0.2 I 4 0 0 0 1tA-Ni moIC noC FidroetansiL uo tfo tqeS cneu.. e N A$ etootA i smht nIC era Fon eig t nevl nicigoo laredr.i( N .eN ,1te 2 ).cehT cer emmodednorp udeci erot sros ht tta el mo tsis ni emoigol lacdro b rerofeht eif e laniferemenc tnelcy .s>> #eT >f tsA roahplemun cirebaLno looc nidr etaocer dr897_.0 2 0 0. 0.2 A 4 0 0 0 1emuN cirmotAbaL o leoC nidroetanraP eR .droc... A$otA al mslebera neg laren yla tomun rebe.i(ts .itraw gn hti enot ro owahc tcar sreidniitact gna eh motepytL .)lebaac seb nrre oenoylsumun cireeud ot ipyte gnrorre( s .g.yxO''negpyt a dez' s'ore .)>> #eT >f tsA roahplemun cirebaLno lsid calpnemeap tr .rroce d997_.0 2 0 0. 0.2 A 4 0 0 0 1emuN cirebaLno lsiD calpnemeaP tR .rroce.. d.... A$otA al mslebera neg laren yla tomun rebe.i(ts .itraw gn hti enot ro owahc tcar sreidniitact gna eh motepytL .)lebaac seb nrre oenoylsumun cireeud ot ipyte gnrorre( s .g.yxO''negpyt a dez' s'ore .)>> #eT >f tso roo-turo-f redmmysyrtetad a008_.0 0 0 0. 0.0 A 4 1 0 0 0mmySyrteepS ificitacS noluohrP ddeceeC eD ll.ata elP esa !oDmyS rtemad y( at.e.iaps g ecpuorys ,temmo yrarepnoitte s ).c eraepxedetc ot g ebnevit n C ehp FIroir ot ehtllecmid isne sno dnaroocanidd et.ata>> #eT >f tsm roissi ,gnocnielpmo etuo rfo-tdro-C re lleatad108_.0 0 0 0. 0.0 A 4 1 0 0 0lleCtaD iM anissI ,gmocntelpro etuO -fo-edrO r elP esacehC kALP /NOTcehCFICksah p a lborw me hti ehtlleCtad A .asop lbiser enosanac eb aht ht tec ed ll ata erassim,gnicni lpmo eteo roo-tues-fneuq .ecALP /NOTcehCFICksiw sehe otuocnretneht lec na lys dtemmd yr ataofeba er ynooc nidrsetaera vig .neTALPe NOcepxt stv eheulafo slla xis lec ap lemarsret .>> #eT >f tsI rotupnnil l seegnoht r8 nahC 0carasret208_ 0 01 01 I 4 0 0 0 1 FICupnIeR tdroc )s(htiwrom ht e8 nahC 0carasret ! ofnIehT FIC noc niater sdrocol sregnaht 08 nahc tcar.sretoN lla fos rawtiw e llaer eb ddnoyloc nmu .08ehT FIC 1.1-fed tini noicepseifi a sixam mum2 fo 840rahcetcaep rer rdroc .>> #eT >f tsL ro pooborp melC niR-FI dae308_.0 0 0 0. 0.0 A 1 0 0 0 1pooLorP melb ni -FICdaeR gniooT(naM ol yI posmet )elP esacehC ktaF P lalbor :mecehCol kd po ataemanna sad df ate rororrT .serehera kil yle ootynam ro f otd we atat nil eh.poo>> #eT >f tsA roP-UR kcaborP(meli )sLP nNOTA408_ 0 1 1 I 5 0 0 0 1bmuNo reRA foC-UP edikcaP gnlbors(meni )ALP NOT I$ ofnIorP melbRA :er Userpatnenoitut so nrt tueb oeen dedstuo edi ehtETRO Pyts - el 5:5tinulec-rt llsnaoitaar n.egnehT anA isylim s thgi ebmocntelp .eehT orp melbtfo o neruccof sts rtcurserutiw la hahpi citiahcs sntertnihc gevo am ru ynctinslle ro wten krourtsrutc .senarTrofsitamo noht fnu eecti llnoc tnet ot ys atemmr yrtalep detiso noihgimos t evl ehtborp.mel>> #eT >f tsi rofusnicif tneooc'nidr etaatad '508_ 0 0 0 A 1 0 0 0 1ataFrP lelboI :mfusnicif tneataD ni motAooL .. p elP esacehC kehC C kcdrootaniaD eL at.poo>> #eT >f tsi rofusnicif tneJIU'tad 'a608_ 0 2 2 A 4 1 0 0 1ataFrP lelboI :mfusnicif tneataD ni JIUpooL... elP esacehC kehC U kcD JI atapooL .>> #eT >f tsM romixan muebmufo rOTA E SMeecx dedborP mel708_ 0 0 001 A 5 0 0 0 1ataFrP lelboM :mmixaN muebmufo rotA E smeecx.ded ! ofnIALP NOT nacdnahu elot pPN' i '1ht ne( enapx)dedOTA il M .tsihT im s thgppahw ne htiosidredro deen rrowtts ktcurseru ni hgihmys rtemps y ecauorg .speleDnoit fo ehtmmysyrtefni amronoitgim s thevlorap fo teht orp melbdna orp edivp a itrav ladilaoita .ntlA anreevit ,ylcilcgnik no SON''MMY no ehtTALPm NO uneofebi erkovn gnilav tadi noihgimda tserdht srp eelbo .m>> #eT >f tsP roesraelbaEHS LXLlytseW ethgi gniehcs em808_ 0 0 0 A 5 0 0 0 1P oNesraelbaEHS LXLlytSeW ethgi gniehcSF emdnuo elP esacehC kehT fos rawtid eon dus teeccni dnif gnidana/izyla gnrap lbasew ethgi gnihcs .emeEHS LXLlytsew ethgirap tema sre eraepxedetc ot g ebnevi ni ehtmrof :taer_ enif_sl_giewnithed_gliat sac' w cl[/1=2^s\oF(^)^2^.0(+00012^)P.0+^0000w ]Pereh(=P 2^oFF2+^^2^c'3/)NAJ ts A elygiewi thxe stcept deeb ovig i neht nof etamr :er_ enif_sl_giewnithed_gliatw' s(/1=2^s\)I(^0.0+I610)^2^ 'oD ton ide ht ts sinirtro gkam ti etni a otxetolb b kcewte' ne .';>> #eT >t tsS ehXLEHts L elygieWnithcs gemeh908_ 0 0 0 A 1 0 0 0 1 naC tonsraPht eHS eLXLEieW ithgS gnmehctS egnir elP esacehC kehT fos rawtid eon dus teeccni draP gniseht EHS LXLlytsew ethgi gnihcs .emeehT rts gnihgimah tb ev neetideo defo reht rom ht e2 narap tema rerav yteies( HS eLXLEnam )lau .>> #eT >f tsO roo-tueM-fyromorP melb018_ 0 0 0 A 5 0 0 0 1-tuOM-foromerP yelboni mALP /NOTMYSA... ........ ! ofnIanA isylof sim rnisser gcelfnoitam seb ycni lpmo ete euda otuo nfo-tmem- yroorp melb .>> #eT >f tsN roDA oMYSDanA isyl s118_ 0 2 2 A 5 0 0 0 1A oNYSDDnA Msyla :si ooTynaMcxE edultA d smo.... ! ofnIehT DDA MYStsetrof sim desmmysyrte si toncexedeturof rts utcu serhtiwoot nam id ydrosdereota .sm>> #eT >f tsA roSAILEVO OLFR W218_ 0 0 2 A 5 0 0 0 1TALPp NOlbor- meooT nam lA yesaitA d.smoxaM = I$ noN ats-radnal dslebera ila desatni ca otpecelbabal .sleehT xam mumimun reb fo aila sesr sihcae .de>> #eT >f tsi rofusnicif tneatad no FLKHcer droC ni FI318_ 0 0 0 A 1 0 0 0 1N oNremulacitaD ni aLKH .( F)serceR droC ni. FI elP esacehC kehC t kcH eh FLKoceri drht nHS eLXLEyts . el sere sidebm dedt niC eh .FIihT eR sdrocohs dluwohstie rehLKH''4 F ro LKH''5 F .ehT fni amronoit ni sihtcer drou si dese otbatshsilaht a tniwtgnindom lesaw fer deni .>> #eT >f ts( toC)nIemmorusn etaurtSrutcIC e F418_ 0 0 0 A 5 0 0 0 1V oNdilaoitafo nnI( moc)snemtarutS etcur erusFIC etoNALP /NOTcehCFICknac ton lav tadiht eIC ea sFcossetaiiw d( htc)niemmorusn etarts utcur errope .st>> #eR >tropaeR rP delboni mALP /NOT2ALP 03028_ 0 0 0 A 5 0 0 0 1etnIlanrALP NOTdaeRorP melbtiw LA h TREbmuN. re A$tnI anreLP lNOTAorP melblP .esaefer p relbort meua oroht ta .l.akeps.uu@ ln>> #eT >f tsB ro/FSANIWTorP melb ni LEHS LX058_.0 2 0 0. 0.2 A 4 0 0 0 1cehClF k kcaaraPetemxE r tcaulaV.0 ea 00s dn.. u F$ cehC kihT _G sRELAac Teb nngi dero ni ehtesacaht ht tos elac- del-no'-ehtaehc 'palF p kcmararete si operdetr sa etednimrw de htiLEHS .LXaxE yltcrez av oseulera sop lbisub eam tla yb os a etfoserawtra cafe .tehT lof iwols gnluoheb dehc dekc :orP melb:1# moS HS eLXLEv 79isre snon oda towollgen vitaav eseul fo ehtalF p kcmarareteehw ed nmretdeniisu t gnB eh/FSANIWTsni curtnoit .sgeN vitaav eseulera tes ot 00.0.100feR meni tne yam tonvnocegremoc telp.yleorP melb:2# moS HS eLXLEv 79isre sno tupnaemlgni sseulavi seht nIC eof Fht r ealF p kcmarareteehw T' n NIW0 1-0 0 1- 0 01- 0/ 2 SAB i 'Frtsnitcu snoe.i( . na lpxeticitam xirs siicepdeif no ehtNIWTsni curtnoitra )su e .deelP esacehcht kav e eulB fo FSA ni( ehttsiltuo )tupga sniaht tlF e kcarap temai reht nIC e .F>> #eT >f tsr rortsetniasu si deer neniftnem068_ 0 0 0 I 3 0 1 0 0bmuNo reeL f-tsaauqS sertseRniar. st............ I$ etoNehT esu fo tserniaru st dest nir ehnifenemehs tdluo eb lpxeeniani deht irw u-etfo ps a curterutana isyl .s tI a si oslocernemm dedi otulcnt edr ehnifenemeni turtsoitci snht n eFIC .e( t .gf ehlanier. fo sS a XLEHer Leniftnemsa )c a emmo :tnui_ r_rcnifeni_eurtsoitcd_sniate sl ; TIT L .. te( ).c ; toN A :exe ntpec noi eratserniarf stf rotaol gnigiro snig.e(ni .12P .)>> #eR >tropeht puS serpnois fo xelOs_/2xbtmsam_u skR estaleA deTREL S868_ 0 0 0 A 4 0 0 0 1RELAD STt euht osu efo ems_ _xbtksamuS serppdess ! ofnIELA STRaler dett otu eho eslO f/2xetms_m_xbsksaaht ac ton ny( t )te ebcca tnuof dea roap so trht fAV eADILNOITgla tiro smhevaheeb us nerppdess .>> #eR >tropeht puS serpnois fo EUQS EZE esualeR detRELA ST968_ 0 0 0 A 4 0 0 0 1RELAR STtalet deht osu efo eUQS EZEEpuS serp des ! ofnIELA STRaler dett otu eho esLP fNOTAUQS/EZEEaht ac ton ny( t )tea ebuoccdetnrof sa trap fo ehtILAVITADa NOroglmhtiah sb ev neeppussser .de>> #eR >tropeht puS serpnois fo emosiwT ninneR getalLA dSTRE078_ 0 0 0 A 4 0 0 0 1RELAR STtalet dewT oinniE gnceffS strppuesse.. d ! ofnIELA STRaler dett otnniw gnieffe stctahtnac ton ey( b )tca enuoc detrof sa trap fo ehtILAVITADa NOroglmhtiah sb ev neeppussser .de>> #eR >tropeht puS serpnois fo emosuaL et einhc euqaler detRELA ST178_ 0 0 0 A 4 0 0 0 1euaLcet qinhR eutaleA deTRELra SuS eerppdess... ! ofnIELA STRaler dett otu eho esht faL et eunhceeuqitiw a hevawgnel htnar h eg evaneebpus serp.des>> #eR >tropeht esU fo o naredlEHS LXLsrev noi998_ 0 0 0 A 4 0 0 0 1LEHS79LXi eD scerpdetadna cuS deecb deHS yLXLE I$ etoNm A eroecerS tnXLEHev Loisrsi nwon ava bali .elaniFer leniftnemtiw ht h etal tsesrev noir simocednem .de>> #eT >f ts' rom-oNhcta gnilferitcef no'eli009_ 0 0 0 I 1 0 0 0 1M oNhcta gnilfeRitceF no eliFCF(oF ) dnu........ aelPC eskcehkiL ylesuacD :esatan tesema ni eht FIC dna FCFffid .retoN F :eV FCdilaoitasi nikS depprof iht nE s.yrt>> #eT >f tsC ro& FIFCF LEC oN LaM tihct gn109_ 0 0 0 I 1 0 0 0 1lleCraP tema sreC nia FIF dnd FCon oaM t hct.... ! orrE rsoP lbisac esesurw : gnoatad,tesFIC ro FCFarapeteme sretidni dsnocetsiyltn ro llecrap tema sre rofnartrofs demllec.e( P .gn/12>-< 12P .)c/toN F :eV FCdilaoitasi nikS depprof iht nE s.yrt>> #eT >f tsn roz-no orebmuno reer fngocdesifer tcelsnoi ni FCF209_ 0 0 0 I 1 0 0 0 1( oNetnIerprlbatR )eelfeoitcf sndnuo ni FCF.... elP esacehC ktiE rehr onelfeoitca snf erdnuo ni eht FCFt roF ehi FCnu setnierprlbat eeud ot nknu nwomrofo tade rniti .gtoN F :eV FCdilaoitasi nikS depprof iht nE s.yrt>> #eT >f tsF ro=sbolacFni cFCF 309_ 0 0 0 I 1 0 0 0 1bo(Fa )sF dnlac(v )ceulara sdi eitne lacF ni. FC elP esacehC kehC t kcF ehf FC eli rofbo(Fe )slauqc(F )clafo[ o(F *)sbe 2*lauqc(F )cla]2** .>> #eT >f tsN ro FER.TG.APN ni Reht FIC 409_ 0 0 0 I 1 0 0 0 1bmuNo reeR fcelfnoitsi s < bmuno reaP femarsret I$ ehT mun rebr foelfeoitcf sndnuo ni ehtlferitcef no elil si ssenahteht mun rebp fomarareteer stropi deht nIC e .F>> #eR >tropgeN vita K eulavi seht nnA esylao siaV fnair ec509_.0 1 0 0. 0.2 I 3 0 1 0 0ageNevitv K eula ni ehtlanAsisy fo iraVecna... F$ opeR tracS F elotca( sr.e.i= K aeM oF[n]2**M / nae*cF[)]2*rof les etcerg dspuo fo fer tcelsnoisa ,sil dett niA ehylan sisV foaira ecntceS noio 7#ht fCF e Flav tadi noioper ,tr eraepxedetc ot evahv a eula fo uoba.1 t.000rtS gnoved itai snouohsb dlni etsevtagi ,deetcapu do noxe rialp.denes( la eS osXLEHam LlaunA .)aer nos nacm ebinaeelgn( sskaewih )o hgredrtad hw a ereuc aab-to kcht fer eulosnoitgim b thni eacid.detcnI erro tccab orgk dnuaertnemtac tel nt daun ooremn sutage eviesbodevrtni isneseitrof aew er kcelfnoiti( s .e.ac(F )clsolcot erez .oroF ted sliaees eht anA isylfo-sraV-cnaieS eoitcni neht c.' 'fkelif .>> #eR >tropraL K eglav seut niA ehylan sisV foaira ecn609_.0 1 0 0. 0.2 I 3 0 1 0 0graL K eulavni eeht anA isylfo sraV cnai.. e.... F$ cehC kacS F elotca( sr.e.i= K aeM oF[n]2**M / nae*cF[)]2*rof les etcerg dspuo fo fer tcelsnoisa ,sil dett niA ehylan sisV foaira ecntceS noio 7#ht fCF e Flav tadi noioper ,tr eraepxedetc ot evahv a eula fo uoba.1 t.000rtS gnoved itai snouohsb dlni etsevtagi ,deetcapu do noxe rialp.denes( la eS osXLEHnam )lau .roF ted sliaees eht anA isylfo-sraV-cnaieS eoitcni neht c.' 'fkelif .>> #eR >trop no xaMesbOdevrtad ni ayna seR tulo noilehS l809_ 0 0 0 A 2 0 0 0 1.xaMreP D .c atahtiw> I s*2 )I( rep.seRlehS . l F$ %l A m womixap muecregatnfo efer tcelsnoitiw I h*2 >)I(syam dni taci :e- 1 siM desnarttals noimmysyrte.E .a .gr llelfeoitch snw lk kae rof = l n2 1+- 2 esP -oduoremrdeht lanniw,gnidni > xe .1 g.e(on .ps-ngecapuor txe tcnisnoi .- 3 reV ew yo karesb devatad .>> #eR >trop fo esbOdevrtad ta aehT C atfotu f909_ 0 0 0 A 3 0 0 1 0crePatneo egbO fvresD de ataT taatehxaM(ts ) lli I$ %ihT LA s TREopeR strw nohteht reereh si lits a lngiscifi tnaevelfo lsbo evread db atnoyeht dhT e ateotuco ffht faD eesatT .terehohs dlu eb og ar doosaeof n a rotucb ffwolenis eht(/)atbmal= ad6.0 .>> #eT >f tsm roissir gnelfeoitcb snwoleehT M-at ni019_ 0 01 05 A 3 0 0 0 1ssiM gnifo #FCF feR tcel(noiB )swole(hT )niM... I$ opeR trsoP lbisac esesueB :tsmat poatehnim-mil s tit teh oo,hgiral u eg-tinlleccte .p A isso elbhcetacinos litulo noCC nab D desiuqenempni tvlovt sec ehellooitc n fo iddanoiti laegamiw st htd ehcete rota taral regtsidecnaorf ht m eyrc latstiw ht heb etsmas poittec gngnaha deroccgnid..yl>> #eT >f tsm roissir gnelfeoitcb snewteT neatehniM-dna nis l/htdbma.0=a 6119_- 1 5 999 A 3 0 0 0 1ssiM gniCF #eR FB lfewteT nenimHS & L/hT A$=R I$rope tsoP lbisac esesuiM :nissuc go psad f( at eudr ottato noiuobano txa e,)siled detevo( lfre )wolferitce snoi roorpm repartsygetro( rohtbmohf ci ronom ilco cinsyrc lat.cte )>> #eT >f tsm roissir gnelfeoitca snevobniS )HT(maL/ adb.0 = 6219_- 1 1 00 999 A 4 0 0 0 1ssiM gnifo #FCF feR tcelsnoiobA S evL/hT0 =006. I$ etoNsoP lbisac esesuiM :nissuc go psad f( at eudr ottato noiuobano txa e,)siled detevo( lfre )wolferitce snoi roorpm repartsygetro( rohtbmohf ci ronom ilco cinsyrc lat.cte )>> #eT >f tsm roissis gnnorter gcelfnoit s319_ 1 0 00 999 A 3 0 0 0 1ssiM gnifo #reV tS ygnorfeR tcelsnoi ni FCF.... I$ etoNihT LA s TREoper str ehtbmuno reim fnisser gcelfnoitiw sF ht2**clav seuerg retaaht ht nal esegrcF t 2**ulavni eeht FCF .soP lbisac esesuiM :nissuc go psad f( at eudr ottato noiuobano txa e,)siled detevo( lfre )wolferitce snoi roorpm repartsygetro( rohtbmohf ci ronom ilco cinsyrc lat.ctero )heb dni ehtmaebpots .>> #eT >f tsa ronesbo eciB feovjaP t srin nic-nortnets otcur eru419_ 0 2 2 A 3 0 0 0 1B oNovjiP tesria ni FCF rof-noNtnecS orcurterut elP esacehC kihT LA s TRElferstceeht ton noitahtd a satas teluohoc diatn a nffuseici tnmun rebB foovji( teeirF)lediap f srt ror ehaile elbetednimroitafo neht sba tulots etcur erua fonon nec-sortemmycirtyrc latsrts utcu .erihT et si tsni sekovhw da nealF p kcmararetelav i eups sfice.deitoN S :eXLEH 79Llliwlac alucr/etrope a tcalFap kemar retulavve ef ne rofer meni tneiaga tsneirF ledgremd de.atameR evo ehtcalFne k yrtmorfeht FIC .>> #eT >f tsl roF wodeirP le riaevoCegar ni -nontnecs orcurterut519_01 5 . .0 001 A 3 0 0 0 1 woLeirF ledriaPvoC gare.. e.................... I$ %ihT LA s TRElferstceeht ton noitahtd a satas teluohoc diatn a nffuseici tnmun rebB foovji( teeirF)lediap f srt ror ehaile elbetednimroitafo neht sba tulots etcur erua fonon nec-sortemmycirtyrc latsrts utcu .erF A deirc lerevo egatahtved etaiis sfingnaci yltmorf001 rep tnecyam aib ni/silavetadeht lav o euht flF e kcaarapetem .r>> #eT >f tsd roeffigniralF x kcdna ooH y tfraP temav reeula s619_.0 0 1 2. 3.0 A 2 0 0 0 1fooH y t dnacalF x karaPetemav rseulfid ref. yb F$ cehC kehT ooH y tfraP temai reac slucldetadni nepetnedf yl mor ehtvjiB teofid erefsecndna ohs dluevahv a eulamis ralibo( vres gni eht.u.s )s't ot tah foeht alF x kcraP tema .reeeS :ooH ,tf.W.RS ,Wvart ,re.H.LS & ,kep.L.A02( .)80 .J lppArC ,.tsy,14 -69 .301ohT ospm.A,n& .LtaW ,nikJ.D 2( .)900eT .hartordeA :nmmysyrte ,d 1:io01.0j/61tet..ysa9002.20. 520raL d egefficnerm sea yaesir ni esachw s ere ehtcalFap kemar ret saw tonnod iw eB ht/FSANIWT ro htiwsse itneyllanec sortemmycirttad .aeeS :alF ,kc.D.HeB ,ranrenid,ill ,G melCetne.D , ,.AdniL ,neS .A,kepL.A 2( .)600tcA rC a.tsy26B 96 ,07-5 .1>> #eT >R/tsropehw tehteCF rsi Fsab o de a nFSABIWT/er Neniftnem719_.0 0 0 0. 0.0 A 2 0 0 0 1 ehT FCFl silekiON yab T desa noSAB WT/FF NIkcal elP esacehC kehT noc birtoitufo n-(F k-,h)l-, ot ,h(F)l,k si ekiln yli toulcn dedt ni ehFCF lif T .e sihausu yllidnietacht st taF ehkcalrap temaw reN sad TOreteenim dtiw a hFSABIWT/yt No eper feniftnem .>> #eT >f tsr roelfeoitcw sn htibo(I< )s(I > #eT >f tsr roelfeoitce snceff dett ybb ehsmae pot919_ 0 0 999 A 3 0 0 0 1lfeRitce# nokiL yleeffAdetc yb ehtmaeBpots... I$ cehC kihT LA s TREoper str ehtbmuno reer fcelfnoitiw si htnetnitiss seoireylsuffe etceyb deht aeb otsmR .pelfeoitca snc ertnuof dew rohciheht < at 3 geD seerdna oF( 2**cF -)2**s / (trqgiew )th - <0.01hT . esolferitce snoera teb retomer devmorfeht nif r lanifenemeis t ecnyehtera ni tsystame cirre .ro>> #eT >f tsT roaM(HC )xisnonetsb ycewteC ne& FIFCF 029_1. . 0 05 0.1 A 1 0 0 0 1tehTaM(a )xC nia FIF dnD FCeffiyb r... ........ F$ rgeD eeehC r kcelfeoitcts nsitascit fo ehtatad ni eht FCF rofsnocetsi ycnhtiweht tad er atropi deht nIC e .Fd A efficnersu ellauni yacid sete naetidIC dro F na FCFelifaht aw t ston erc deta ni ehtemasEHS LXL nurrehwht eIC eaw Frc setae .d>> #eT >f tsR rooC 1sisncneteb yeewtIC n & F(FCFopeRdetr )129_00. 0. 1. 50 050 A 1 0 0 0 1 1Rt niC eha FIF dnD FCeffiyb r... ............ F$ cehC kelP esacehchw kehteht rus eilppF dec FCerronopsw sd hti eht FICdorpdecu ni eht mas el e tsaauqs seriferemenj tn .boehT set si tsab o deht nbo evresa dec dnuclaetal*F di 2*ht nCF ena Fed diew thgarapetemt srnekaorf ht mIC e .F>> #eT >f tsw roC 2Risnonetsb ycewteC ne& FIFCF peR(etro )d229_00. 0. 1. 50 050 A 1 0 0 0 1 2Rwt niC eha FIF dnD FCeffiyb r... ............ F$ cehC kelP esacehchw kehteht rus eilppF dec FCerronopsw sd hti eht FICdorpdecu ni eht mas el e tsaauqs seriferemenj tn .boehT set si tsab o deht nbo evresa dec dnuclaetal*F di 2*ht nCF ena Fed diew thgarapetemt srnekaorf ht mIC e .F>> #eT >f tsS ronoC tsisycneteb neewFIC F & R(FCrope)det329_0. . 1 05 0.1 A 1 0 0 0 1 Slav seut niC eha FIF dnD FCeffiyb r... .... F$ cehC kelP esacehchw kehteht rus eilppF dec FCerronopsw sd hti eht FICdorpdecu ni eht mas el e tsaauqs seriferemenj tn .boehT set si tsab o deht nbo evresa dec dnuclaetal*F di 2*ht nCF ena Fed diew thgarapetemt srnekaorf ht mIC e .F>> #eT >f tsC roisnonetso ycht fR erope detaC &lucldetahR im(o )n429_.1 2 0 0. 0.3 A 1 0 0 0 1 ehTopeRdetrdna laC aluc det(ohR)nimfiD ref. yb F$ 3-AeehC & kcpxE nialyhw eht peR etrohR dim(od )neffis sringiacifyltnorf meht lav c euuclaetalno deht sab o siht fer etrops decurterut .toN T :eR ehrope det dnaclaCtaluv deeulaam sid yreffils lthgud yot ed a effigniraep ni kprettalo noioglahtir .m>> #eT >f ts rosnoCetsi ycnt foR ehrope detaC &lucldetaohR xam( )529_.1 2 0 0. 0.3 A 1 0 0 0 1 ehTopeRdetrdna laC aluc det(ohR)xamfiD ref. yb F$ 3-AeehC & kcpxE nialyhw eht peR etrohR dam(od )xeffis sringiacifyltnorf meht lav c euuclaetalno deht sab o siht fer etrops decurterut .toN T :eR ehrope det dnaclaCtaluv deeulaam sid yreffils lthgud yot ed a effigniraep ni kprettalo noioglahtir .m>> #eT >f tsR rooC 1sisncneteb yeewtIC n & F(FCFclaCtalu )de629_00. 0. 1. 50 050 A 1 0 0 0 1opeRdetrdna laC aluc det1R fiD ref. yb........ F$ cehC kelP esacehchw kehteht r1R elav t eu tahr sirope dett niC ehc FIerronops sdtiw ht h1R elav c euuclaetalrf dt mop ehmarareteus silppi deht nIC e .FihT et si tsab s dest noo ehresb devlferitced no atat niF eha FC dnfer tcel noiatadaht ra tac elucldetatiw ht hap eemarsret.i( c .edrootani ,sesid calpnemena tew dthgirap tema)srekat f ne mor eht.FIC>> #eT >f tsw roC 2Risnonetsb ycewteC ne& FIFCF laC(aluc)det729_00. 0. 1. 50 050 A 1 0 0 0 1opeRdetrdna laC aluc det2Rw fiD ref. yb........ F$ cehC kelP esacehchw kehteht rRw eav 2 eultaht si operdetr ni eht FICrrocopse sdntiw ht hRw eav 2 eulclactaluf de mor ehtarapetems srlppu deit niC eh .FIihT et si tsab s dest noo ehresb devlferitced no atat niF eha FC dnfer tcel noiatadaht ra tac elucldetatiw ht hap eemarsret.i( c .edrootani ,sesid calpnemena tew dthgirap tema)srekat f ne mor eht.FIC>> #eT >f tsS ronoC tsisycneteb neewFIC F & C(FCuclaetal )d829_1. . 02 02 00. A 1 0 0 0 1opeRdetrdna laC aluc detS lav eufiD ref. yb F$ elP esacehchw kehteht r S eulavht ei taer stropi deht nIC eoc Fserrdnop stiw ht h S eulavac elucldetaorf ht map eemarsretpus eilpni deht FIC .ihT et si tsab s dest noo ehresb devlferitced no atat niF eha FC dnfer tcel noiatadaht ra tac elucldetatiw ht hap eemarsret.i( c .edrootani ,sesid calpnemena tew dthgirap tema)srekat f ne mor eht.FIC>> #eT >f tsi roretnterpelbaiew thgarapetemf srR roRw,1 & 2oC Srapmnosi929_ 0 01 01 A 5 0 0 0 1W oNhgieaP tO,sra sbC dn claw,1RS,2Rton ehc dekc ! ofnIEHS LXLgiewp thmararetera sxe etcept deeb ovig i neht nof etamrleb :woer_ enif_sl_giewnithed_gliat sac' w cl[/1=2^s\oF(^)^2^.0(+00012^)P.0+^0000w ]Pereh(=P 2^oFF2+^^2^c'3/)NAJ ts A elygiewi thxe stcept deeb ovig i neht nof etamr :er_ enif_sl_giewnithed_gliatw' s(/1=2^s\)I(^0.0+I610)^2^ 'oD ton ide ht ts sinirtro gkam ti etni a otxetolb b kcewte' ne .';>> #eT >f tsM roessiwT dinnif gn mor FCFatad039_0. . 0 00 08. A 2 0 1 0 0cehCwT kL ni( wa[)A$ ]B$itsEetamAB d$ FS FehC t kcp ehopor desniwTwaL hT .ne e yrt( nier )serpstneeht orp esop dtor oitaxa ni sier nrpiclacoaps a ect dno ehi en][ neht roc pseridno gntor oitasi nrid tcecaps .eehT ler navewT tM niirtaac xeb nuof i dnht nif e' elfkc. .'toN T :e sihlanasisy si esabno d/oF d cFefficnerw se htid cF ataevig n ni ehtfcf.lif i( e .e.sboFcF , clatsil)gni .ELA 9-TRi 03xe stcept deeg oarena eter netalLA d-TRE 139w sa.lle>> #eT >f tsM roessiwT dinnif gn mor/FCF FICatad139_0. . 0 00 08. A 5 0 1 0 0nuoFwT dL ni( wa[)A$ ]B$itsEetamAB d$ FShC F kceehC t kcp ehopor desniwTwaL hT .ne e yrt( nier )serpstneeht orp esop dtor oitaxa ni sier nrpiclacoaps a ect dno ehi en][ neht roc pseridno gntor oitasi nrid tcecaps .eehT ler navewT tM niirtaac xeb nuof i dnht nif e' elfkc. .'toN T :e sihtset si esabno dc(F )clalav seuclactaluw de hti ehtatad ni eht.FICihT LA s TRE naci ebrongw de nehniwtgninsah eeb da nserd des ni ehtiferemen( tni sAcidndeta yb ehtesbA ecnA foTREL039 .)elP esacehchw kehtewt rinnii gnem soitn dent niw ehetir pu-t fo ehpap .re>> #eR >tropmun rebo foiltu sre439_ 0 1 01 A 3 0 1 0 0bmuNo reI( f-sbolacIS/)camgi > WO 01iltu sre.... I$ cehC kihT LA s TREoper strt non ehebmufo rfer tcelsnoirof ihw I hcsbo(na )(I dclac )fid referomaht 01 tmit S seamgi( .W ehTttalb regnieeht uqs eratoor fo 0.1 iew/ thg roftahtfer tcel noit niL eh .S.iferemen.)tnehT aer nos rofsoht eved itai snouohsb dlni etsevtagi .denehWohs t nweb osys amet citorre ,sroht r eselfeoitca snb er tseomer devmorfeht fer meni tne dnaiehtmo rissi noorf ht mer eeniftnemper etroni deht pxe mireatnees loitcfo n na ossataic depap .re>> #sP >oduetxE tcni noiaraPetemeT r ts539_0. .1 52 00 00. A 2 0 0 0 0graLaV e eulC fo.claesP oduitxEitcnP nomararete F$ toB is hfingnaci yltisopevitdna gis ifintnacn yltage eviulavs seluoh dvni ekoes ahcrarof l a lekiac y esu dnaoc acerrevittca .noi>> #eT >f tsD ro PMAtsnitcur noie nidebm ded SER639_ 0 0 5. 1 A 2 0 1 0 0 ehTebmEdeddSER liF nI edulca seMAD oC Pnamm.. d F$ opeR trehT aer nos rof eht esua foMAD ni Purtsoitcni neht nif r lanifenemeoj t bohs dlud ebucsidessper/etro' .dPMAD0.0 hs 'dluoton eb desurof ams lllom luceer eeniftnemnis i ecam t sks-nonvnocegre.ecn>> #eR >troppxE nenolaitreT ni mEHS LXLgiewe therpxoiss n739_ 01 02 0. 0.0 A 4 0 1 0 0gieWE therpxoissoC niatnE snnopxitneT la mre.... F$ opeR trehT esu fo e nanopxitnet la mret niS ehXLEHew Lthgipxe sser noin si tocer emmodedn ni ehtanifer leniftnemats ( eg.e.ieht iht p drmararete ni ehtEHS LXLTHGWcer )dro .>> #eT >f tsh ro hgi tongiewo thmitpdeziv S eula939_.01 01 05 .0 .00 A 3 0 0 0 1graLaV e eulN fo( toLEHS )LXgieWO thmitpdezi. S F$ EHS LXLitpoezimwt sew othgirap tema sreb otgnireht v S eulaolc t es o0.1 hT .A siTRELper stroeht v S eulasab o deht nus eilpps deamgi )I(lno A .yral v egeula fo ehttsalneg larei ylcidnsetaeht erp cnesfo eral o egiltu sret nid eh ata.tesaxE elpmra ser ecelfnoitm' susae'derheb dni ehtmaebots ( .p eeSoslaELA 9_TR.)91ehT tal ret eratsebfel ttuo tiw na hIMO ni Turtsoitc .n>> #eT >f tsw ror 2Rnifenemeiw ta htd ll ata049_ 0 0 2 A 3 0 0 0 12**FfeR meni tnehtiw< I * n giS I(amno ). yl.... elP esacehC kppA nera,yltsbo evread dw at hti > I * nmgis)I(arew su ei deht n*F e 2*ael s tsrauqr senifenemer ,tehtaht ra nao llresb devatad .>> #eT >f tsR rorope det dnaclaCtaluH de xamffiDnere( ecmorFFIC taD )a059_ 1 0 00 002 I 5 0 0 0 1claCtalu( deaMhTa )xC dnR-FIrope detxamHfiD ref I$ tinU speR etroi( dht nIC ea )FC dnuclaetalf( d mortehTam-ani xFIC aM )mH(x-,xanimH )lav seuffidb reta yael o tsu en.tinehC t kcc ehisnonetso ycaw felevhtgndna per etroer dulosnoittad ti a.sme>> #eT >f tsR rorope det dnaclaCtaluK de xamffiDnere( ecmorFFIC taD )a159_ 1 0 00 002 I 5 0 0 0 1claCtalu( deaMhTa )xC dnR-FIrope detxamKfiD ref I$ tinU speR etroi( dht nIC ea )FC dnuclaetalf( d mortehTam-ani xFIC aM )mK(x-,xanimK )lav seuffidb reta yael o tsu en.tinehC t kcc ehisnonetso ycaw felevhtgndna per etroer dulosnoittad ti a.sme>> #eT >f tsR rorope det dnaclaCtaluL de xamffiDnere( ecmorFFIC taD )a259_ 1 0 00 002 I 5 0 0 0 1claCtalu( deaMhTa )xC dnR-FIrope detxamLfiD ref I$ tinU speR etroi( dht nIC ea )FC dnuclaetalf( d mortehTam-ani xFIC M )L(xa,xamimL- )nlav seuffidb reta yael o tsu en.tinehC t kcc ehisnonetso ycaw felevhtgndna per etroer dulosnoittad ti a.sme>> #eT >f tsR rorope det ni()FICdna tcA lauxamHfiD eref ecnt niF ehF FC eli359_ 9 1 99 999 I 1 0 0 0 1opeRdetrIC( a )FA dnautcF( l )FCxamHfiD ref. yb I$ tinU speR etroi( dht nIC ea )FA dnautci( lht nCF e )F(xaMxamHmH-, )niulav sefid refm yb eronahteno inu C .tkcehrof tad es art tacnunoit .>> #eT >f tsR rorope det ni()FICdna tcA lauxamKfiD eref ecnt niF ehF FC eli459_ 9 1 99 999 I 1 0 0 0 1opeRdetrIC( a )FA dnautcF( l )FCxamKfiD ref. yb I$ tinU speR etroi( dht nIC ea )FA dnautci( lht nCF eM )FK(xa,xamimK-v )neula sfid refm yb eronahteno inu C .tkcehrof tad es art tacnunoit .>> #eT >f tsR rorope det ni()FICdna tcA lauxamLfiD eref ecnt niF ehf FC eli559_ 9 1 99 999 I 1 0 0 0 1opeRdetrIC( a )FA dnautcF( l )FCxamLfiD ref. yb I$ tinU speR etroi( dht nIC ea )FA dnautci( lht nCF eM )FL(xa,xamimL-v )neula sfid refm yb eronahteno inu C .tkcehrof tad es art tacnunoit .>> #eT >f tsC rouclaetalT( datehxam-na )cA dlautamH iD xreffecne ni eht FCFeliF659_ 9 1 99 999 I 1 0 0 0 1claCtalu( deaMhTa )xA dnautcF( l )FCxamHfiD ref I$ tinU slaC aluc detorF(hT m-ate xaMt niC eh )FI dnautcA( lat niF eh )FC(xaMxamHmH-, )nilav seuffidb reom yt er nah enotinuhC . kce rofatadtes urt tacn.noi>> #eT >f tsC rouclaetalT( datehxam-na )cA dlautamK iD xreffecne ni eht FCFeliF759_ 9 1 99 999 I 1 0 0 0 1claCtalu( deaMhTa )xA dnautcF( l )FCxamKfiD ref I$ tinU slaC aluc detorF(hT m-ate xaMt niC eh )FI dnautcA( lat niF eh )FC(xaMxamKmK-, )nilav seuffidb reom yt er nah enotinuhC . kce rofatadtes urt tacn.noi>> #eT >f tsC rouclaetalT( datehxam-na )cA dlautamL iD xreffecne ni eht FCFelif859_ 9 1 99 999 I 1 0 0 0 1claCtalu( deaMhTa )xA dnautcF( l )FCxamLfiD ref I$ tinU slaC aluc detorF(hT m-ate xamt niC eh )FI dnautcA( lat niF eh )FC(xaMxamLmL-, )nilav seuffidb reom yt er nah enotinuhC . kce rofatadtes urt tacn.noi>> #eT >f tsr roelfeoitcw sn hti < I2 - gis am069_ 0 0 999 A 3 0 0 0 1bmuNo renI fsneteitiiw sI ht < - is*2)I(g... I$ cehC kluM lpitts egnorn yltage evietnitisn sei yami ebcidnvitaof eop r rotni argenoit fo ehtfid carfnoitami .segooT nam en yitagi evnetnitism ser yaluseni tgih rehnahtusu w lav 2Reula .s>> #eT >f tsa ronesbo ecen fitago evresb devetnitisn sei169_ 0 0 0 A 5 0 0 0 1ataD testnoCsnia on ageNevittnI isneseit... .... elP esacehC kneG lare ,ylhtobsop vitina els dthgin yltage evietnitisn sei eraepxedetc ni ad as at .teeseRnitten gitagi evnetnitist seez om orb ya sai ehtfer meni tneuser stl dna ehtana'isylfo-srav-cnaia 'eer strope de .g. nieht EHS LXLptuol tuitsi .gn>> #eT >f tsI rotupnfeR tcelsnoitiw iS hoF(g )2^ 0 =269_ 0 0 1 A 5 0 0 0 1bmuNo renI f tupeleRoitcw sn htimgiSoF(a )2^0 = I$ feR tcelsnoitiw iS h(amg2^oF = )ra 0us ecepsna teb dl ts tfe tuot fo ehfer meni.tneihT yt so eper fcelfnoitiw sr llluseni tlum lpit R e-S &ulavid ereffecneELA .STR>> #eT >f tsl roegrasop vitiac elucldetaser audied ltisn y179_5.1 .2 03 05 05. A 2 0 1 0 0cehCaC k dcliseRlaudneD ytisF B$ mor$ A$Ae F 3-raL regnahtpxe etceer dudisd laisnem ytmixao muistum edlateota ol mitac.snoihT im s thgc ebesuayb danu uoccdetnrof iwt ninnw ,ggnora ylgiss denota yt m,sepanu uoccdetnrof los tnevdna hto m reledorre .sro>> #eT >f tsl roegragen vitaac elucldetaser audied ltisn y279_5.1 .2 03 05 05. A 2 0 1 0 0cehCaC k dcliseRlaudneD ytisF B$ mor$ A$Ae F 3-raL regnahtpxe etceer dudisd laisnem ytminio muistum edlateota ol mitac.snoihT im s thgc ebesuayb danu uoccdetnrof iwt ninnw ,ggnora ylgiss denota yt m sep dnaehtoom r ledorre .sr>> #eT >f tsl roegrasop vitied etisnno ytem a la mot379_0.1 1 0 5. 0.2 A 2 0 1 0 0cehCaC k dclisoPevitseR audieD ltisnno y A$ e F$ 3-AraL regnahtpxe etceer dudisd laisnem ytmixao muem n latmotacol oita .nihT im s thgc ebesuayb danu uoccdetnrof iwt ninnw ,ggnora ylgiss denota yt m sep dnaehtoom r ledorre .sronA rehtuac m esb ya a eLEHS' LXPMAD0 0 ni 'urtsoitcof n a r-nonvnocegre dfer meni.tne>> #eT >f tsl roegragen vitaed etisnlc y esom otlateota m479_0.1 1 0 5. 0.2 A 2 0 1 0 0cehCaC k dclageNevitseR audieD ltisnno y A$ e F$ 3-AraL regnahtpxe etceer dudisd laisnem ytminio muem n latmotacol oita .nihT im s thgc ebesuayb danu uoccdetnrof iwt ninnw ,ggnora ylgiss denota yt m sep dnaehtoom r ledorre .sronA rehtuac m esb ya a eLEHS' LXPMAD0 0 ni 'urtsoitcof n a r-nonvnocegre dfer meni.tne>> #eT >f tsp rotiso evisned ytiraeno N O r579_3.0 1 0 5. 0.2 A 2 0 1 0 0cehCaC k dcliseRlaudneD ytisF B$ mor$ A$Ae F 3-soP vitied etisnof y dnua nifid eref ecnsned yti pama tasop oiti ntiw nihdnob gnitsidecnarof h a ordy negmotaorf a mrtinnego ro gyxo neota .mp A isso elbsaerc nob na a essim gnirdyhnegoota .mslA hc o kce roftuatremo.msi>> #eT >f tsn rotage evisned ytiraeno N O r679_3.0 1 0 5. 0.2 A 2 0 1 0 0cehCaC k dcliseRlaudneD ytisF B$ mor$ A$Ae F 3-geN vitaed etisnof y dnua nifid eref ecnsned yti pama tacol oita ntiw nihdnob gnitsidecnarof h a ordy negmotaorf a mrtinnego ro gyxo neota .mp A isso elbsaerc nob na a easimgiss denrdyhnegoota .mslA hc o kce roftuatremo.msi>> #eT >f tsn roz-no orebmuno rena flamo suotacsiretf gnotca sr089_ 0 0 999 A 1 0 0 0 1A oNamonsuolacS rett gnitcaF sronuoFni dFIC ... elP esacehC kehC f kcm roissia gnamonsuolacs rett gnitcaf.sro>> #eT >f tsn roz-no orea "famonsuolacs rett gnitcafv roeula s189_ 0 0 999 A 1 0 0 0 1n oNz-no oreA "famonsuolacS rett gniulaVF sednuo elP esacehC kehC f kcn roz-no orea "famonsuolacs rett gnitcafv roeulani seht FIC .toN Z :e oreulava sec ererrof tcS roXLEHEM L4 GRfer menistne .>> #eT >t tsa ehamonsuolacs rett gnitcaff roav 'seulaga tsni TI 289_ 0 0 999 A 1 0 0 0 1$ehT F$AiveDsetaorf ht mI eav-T eul$ hC B kceehC t kcs ehlppu deimonauolacs settagnircaf rotv 'feulaaga tsnioht es ni ehtetnItanranoiaT lselb .>> #eT >t tsa ehamonsuolacs rett gnitcaff roav "seulaga tsni TI 389_ 0 0 999 A 1 0 0 0 1$ehT F$AiveDsetaorf ht mI eaV-T eul$ hC B kceehC t kcs ehlppu deimonauolacs settagnircaf rot ''fulavga esniaht t eso ni ehtetnItanranoiaT lselb .>> #eT >t tsa ehamonsuolacs rett gnitcaff roav 'seulaga tsniC&B 489_ 0 0 999 A 1 0 0 0 1$ehT F$AiveDsetaorf ht m&B eaV-C eul$ hC B kceehC t kcs ehlppu deimonauolacs settagnircaf rotv 'feularof eht non ,uC oM A roaw gelevhtgnaga tsnioht o esrB fanne & nawoC .n>> #eT >t tsa ehamonsuolacs rett gnitcaff roav "seulaga tsniC&B 589_ 0 0 999 A 1 0 0 0 1$ehT F$AiveDsetaorf ht m&B eaV-C eul$ hC B kceehC t kcs ehlppu deimonauolacs settagnircaf rot ''fulavof eht r enon ,uC oM A roaw gelevhtgnaga tsnioht o esrB fanne & nawoC .n>> #eT >f tsn roz-no orea 'famonsuolacs rett gnitcafv roeula s689_ 0 0 999 A 1 0 0 0 1n oNz-no oreA 'famonsuolacS rett gniulaVF sednuo elP esacehC kehC f kcn roz-no orea 'famonsuolacs rett gnitcafv roeulani seht FIC .>> #eT >f tst ron eh deea foIWT AB/Nr FSnifeneme t789_ 0 0 999 A 1 0 0 0 1 ehTcalF x k> si 0 >D - a oFSABIWT/eR Neniftnem elP esacehC kB A /FSANIWTfer meni tnet foF ehkcalp x mararete si idnietachw dt ne sihulav eved etaiis sfingnaci yltmorfrez na oht dts etcur erutnocsniagis ifintnacona olams suttacrere .s>> #eT >f tsA ropecclbatIC eCF/Fif FC elibmoitanf noS roXLEH L799_ 0 0 0 A 1 0 0 0 1usnUbatiC elF/FIF FC elibmoCtani noihtiwEHS LXL FIC ! orrE rehT FIC lif er etroper seniftnemtiw HS hLXLEehw saereht pus eilper dcelfnoitlif si eton fo ehtLEHSL LX TSIro 4SIL 8 Tepyt .orP rep FCFilavitadi noon sop tbissw el hti ehtetlatanr eviTSILtpo snoi .>> #eT >f tsL ro3TSI899_ 0 0 0 A 1 0 0 0 1LEHSL LX TSIoF 3 cF/usnUbatif elF roV-FCdilaoita . n ! orrE rCUI hC rCkcev FIdilaoitaer nriuqS seXLEHIL/L4 TSIL ,8 TS ro iuqEelav tn*oF F,2*2**cis ,(amg**oF )2lferitcef noseli .>> #eT >f tsL ro6TSI999_ 0 0 0 A 1 0 0 0 1LEHSL LX TSIoF 6 cF/usnUbatif elF roV-FCdilaoita . n ! orrE rCUI hC rCkcev FIdilaoitaer nriuqS seXLEHIL/L4 TSIL ,8 TS ro iuqEelav tn*oF F,2*2**cis ,(amg**oF )2lferitcef noseli .NE $FO-DCES-NOITNE $CuKaGaKaMoKaAgKaY??g5??Create Data_RedSetup PhaseDetRefine Finish Isotropic Aniso Hatoms Weight_Refshelxs86 shelxs97 sir97 sir2004 dirdif08 shelxd shelxt sir2011 NOMOVE Keep Coords as Input CALC (ALL) Exhaustive Derived Geometry END Normal End-of-Program STOP Forced End-of-Program QUIT Forced End-of-Program EXIT Forced End-of-Program ROUND ON/OFF (range) Round On/Off (Def = ON, 2) PARENTHESES ON/OFF Parenth. on/off Opt.(Def=ON) INCLUDE el1 (el2 .. ) Include Specified Element(s) EXCLUDE el1 (el2 .. ) Exclude Specified Element(s) INCLUDE METALS Include Metal(s) Only EXCLUDE METALS Exclude Metal(s) Only DOAC el1 (el2 ..) Specify DO/AC Elements HBOND (NORM) p1 p2 p3 Modify H-Bond Criteria GEOM at1 Calc Dist and Angles for at1 RING at1 at2 at3 (at4 ..) Explicit ring specification LINE at1 at2 Explicit Line specification FIT at11 at21 .. at1n at2n FIT mol1 to Mol2 INORG Force Inorganic Structure Type ORGA Force Organic Structure Type ORMA r11 r12 r13 .. r32 r33 CAD4-Orientation Matrix CALC INTRA Calculate Intramolecular Geom. el1 p1 el2 p2 .. Use Specified Elemental Radii (A/U/E)WLSPL Weighted Least-Squares TOLA p1 Use Specified Tolerance Value TOLEA p1 Add Tol for EAlk/Alk-Non-M TOLM p1 Add Tol for Metal-Metal NOTMA Do not Analyse Thermal Motion NOBOND Do not Print Bond Data NOANG Do not Print Angle Data NOTOR Do not Print Torson Data NOLSP Do not Print L.S.-planes NORING Do not search for rings MAXRING P1 Max RingSize NOSTD Do not Calculate s.u. NOMOVE Do not Move Input Atom NOSYMM Do not Apply any Symmetry TOLP p1 Max Dev. for Lspl Include MAXDEV p1 Max Dev. from LSPL for Listing NOSORT Do not SORT atoms CALC INTER (NOMOVE) Calc. Inter-Mol. Geom with vdW. TOLR p1 Use Specified Tol. value p1 el1 p1 (el2 p2 ..) Use Spec. Contact Rad (p1 = 0) CALC HBONDS (NONA) P1 P2 P3 Calculate Hbonds [0.5,-.12,100] LIST RADII/CELL/SYMM List Radii/Cell/Symm on Display INFO RADII/CELL/SYMM List Radii/Cell/Symm on Display LIST ATOMS/BONDS (attyp)(res) List ATOMS/BONDS Data on Displ. INFO ATOMS/BONDS (attyp)(res) List ATOMS/BONDS Data on Displ. LIST UIJ List UIJ and U1, U2, U3 INFO UIJ List UIJ and U1, U2, U3 LIST IPR/PAR/IGBL (nr1 (nr2)) List Internal Parameters INFO IPR/PAR/IGBL (nr1 (nr2)) List Internal Parameters LIST FLAGS List Flag Array (Internal) INFO FLAGS List Flag Array (Internal) LIST GRAPHICS Display Graphics Status INFO GRAPHICS Display Graphics Status CALC GEOM (OMEGA/CSD/ Calc Bonds,Angles,Torsion only SPF/SHELXL/PDB) Opt. Generate Specified File (NOMOVE) (EXPAND) Output Expanded Molecule (BOND) (ANGLE) (TORSION) Bonds Angles Torsion CALC TMA (CART)(HINC) Thermal Motion Analysis only (Rmax) Maximum R-value (def. 0.25) (Atmin) Min Number of non-H atoms [6] SAVE Save instr. to be repeated CALC ADDSYM (el/EQUAL)(SAVE) Test for Higher Symm. (for el) (ang d1 d2) Tolerances CALC NONSYM Test for Non-Cryst Symmetry CALC NEWSYM Test for additional symmetry LEPAGE Check for Higher Metrical Symm. EXPT Calc Expd # reflns for resoln CALC COORDN (p1) Calc non-C,H Coordn with p1 (FIVE (tba)) Analyse for 5-coordn. (TBA) (el1 p1 el2 p2 ..) Coordn Calc for Specified Elem. (NOANG) Suppress Angle Calculation CALC COORDN at1 p1 (NOANG) Calc Coordination for Atom_name CALC METAL (p1) Me-Me Scan (Def. = 10 Ang.) CALC DIST el (p1) el-el Scan (Def. = 3 Ang.) DIST at1 at2 Calc Specified Distance ANGL at1 at2 at3 (at4) Calc Specified Angle TORS at1 at2 at3 at4 Calculate Spec. Torsion Angle LSPL at1 at2 at3 (at4 ..) Explicit plane specification (DIST at3 ..) Optional Additional Dist. PLOT (RING/PLAN/LSPL/RESD) Gives L.S.-plane plot (PERP/ALONG) Perpendicular/Along (DISPLAY/META) Plot medium (Default DISPLAY) PLOT ADP Displacement Ellipsoid Plot (COLOR) Color O, N and Halogen atoms (ENVE/HETE/OCTA) Ellipsoid Styles (HATOM/NOHATOM) Hatom/NoHatom Inclusion (LABEL/NOLABEL) Label/Nolabel Atoms (PAREN/NOPAREn) With/Without Parentheses (MARGIN marg) Overlap Margin (cm) (RESIDUE resd) Residue Number (DISPLAY/META) Plot medium (Default DISPLAY) PLOT NEWMAN (at1 at2) NEWMAN-plot (Optional Bond) (DISPLAY/META)(COLR) Plot medium (Default DISPLAY) BOX (ON/OFF) (RATIO p1) Outline and Text ON/OFF, ratio VIEW Default 0 0 0 setting VIEW (UNIT) XR p1 YR p2 ZR p3 Rot about XP,YP,ZP by p1,p2,p3 VIEW MIN Minimum Overlap ADP Plot VIEW INVERT Invert Image SET PROB (10<-->90) Set Probability Level (Def=50) SET IPR/PAR/IGBL/GL nr val Set Parameter Values SET PRINTER LEVEL lev Set Print Level (0/1/2/3/4) SET LABEL SIZE (size) Set Label Size (ADP) SET WINDOW fraction Set X-Window Size CALC SOLV Look for Solvent Acc Regions (LIST) Print Sections CALC VOID (PROBE r) (PSTEP n) Look for holes (LIST) Print Sections CALC SQUEEZE (ncyc) Handle Solvent Area CALC FCF Generate Fo^2/Fc^2 CIF ABSG mu (n1 n2 n3) (NOCHECK) Gaussian Abs. Corr. ABST mu (NOCHECK) Analytical Abs. Corr. TABLE (SU/CIF/AC/JA/IC) Generate Publication Tables (NOHATOM) Exclude H-Atoms (NORESIDUE) No Residue Split-up JOIN at1 at2 (DASH/LDASH) Add (DASHED) Bond to PLOT List DETACH at1 at2 Delete Bond from PLOT List DEFINE at1 TO at2 ..aTn Add BOND to Center-of-Grav. (DASH/LDASH) (Optionally (long)dashed) RADII BONDS (NORMAL bt r/ Modify Normal Bond radii TO METAL bt r/ Modify radii to metals TO H bt r/ Modify radii involving H ALL bt r/LIST) Set ALL radii / List Radii (-6 < bt < 6, radii in Ang MENU (ON/OFF) X-Window Menu On/Off ELLIPSOID (C/H/Other) Modify ellipsoid plot types type (lines) (type = 0/1) CONTOUR (FO/DIFF/SQUEEZE) Contour Plot (Fo=default) TNCP 3 non-collinear points abcd ax + by + cz = d BIS bisect PERP Perp. to the plane 3 points ANGLE atom-name1 atom-name2 atom-name3 ANGSTROM (scale) ARU (color)(aru1 (aru2) ..(resd)) ARU NONE/UNIQUE/INTER/RESTORE ATOM atom-name x y z (pop sigx sigy sigz sigpop) BOX (ON/OFF[ON]) (SHRINK shr) (RATIO ratio) BWC TYPE atom-type bwc (atom-type bwc ..) BWC (on/off) CELL (wavelength) a b c alpha beta gamma COLOR BLACK/RED/GREEN/BLUE/YELLOW/ORANGE/VIOLET/BROWN COLOR TYPE atom-type col (atom-type col ..) COLOR RESD (ON/OFF) COLOR ARU (ON/OFF) COLOR (ON/OFF) COORD atom-name CPK (SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (STICK) (SPOT) CROT(X/Y/Z)(M) (step (nstep)) (COLOR[off]) DEFINE Me# TO atom-name1 atom-name2 atom-name3 ... DEFINE TO/CG atom-name1 atom-name2 atom-name3 ... DELETE atom-type/atom-name .../aru DETACH (atom-name/atom-type (TO) atom-name/atom-type) DIR DIST atom-name1 atom-name2 (aru) END/ENDS ENTRY (nr/refcode) EXCLUDE atom-names/atom-types/ALL/NONE/ORIG/UNIQUE/ INTER/ZOMBIES/aru/resd GEOM atom-name INCLUDE atom-names/atom-types/ALL/NONE/ORIG/UNIQUE/ INTER/ZOMBIES/aru/resd INORG JOIN RADII (UNIQUE (EXPAND) (NOMOVE)) (TOLE tole) ((TOL tol)/(n1 r1 n2 r2 ...)) JOIN RADII INTER (HBONDS/XBONDS)(EXPAND) (TOL tol)/(n1 r1 n2 r2 ...) JOIN atom-name TO atom-name(s) (aru) JOIN atom-names/atom-types JOIN (NONE/INTRA) LABEL atname1(aru) (atname2(aru)) (...) (attype3(aru)) (..) LABEL (ON/OFF)/ALL/NONE/(UNITCELL) (ATOMS) (ARU) ((NO)PARENTHESES) (FULL/NUM) LATT (P/A/B/C/I/F) (C/A) LIST (ATOMS)(BONDS)(GRAPHICS)(LINES)(MATR)(ARU)(STATUS)(TYPES) LIST ATOM (atom-name/atom-type/INTER)/(RESD nr) LIST BOND (atom-name1 atom-name2/INTER)/(RESD nr) LIST CELL/SYMM/FLAGS LIST PAR (nr1 (nr2)) LIST IPR (nr1 (nr2)) MONO (PERSP d) NOMOVE (OFF) NOSORT OMIT OUTSIDE (xmin xmax ymin ymax zmin zmax/atom-name rad/0) OMIT aru ...(resd) ORGA OVERLAP (MARGIN mrg) (SHADOW shad)((ON/OFF)/BA/BB[ON]) PACK PLAN h k l d1 d2 RANGE xmin .. zmax (atom-name) PACK (RANGE xmin xmax ymin ymax zmin zmax (atom-name)) PLOT (DISPLAY/META) (LIST) (3/2) PUT ARU/ATOM/atom-name/atom-type/OR/OA/OB/OC pos. (atom-name/atom-type/OR/OA/OB/OC position .. ) position: N, NE, E, SE, S, SW, W, NW, NUCL, AUTO QUIT/EXIT RADII ATOMS COVALENT/CPK/AUTO/ALL r RADII ATOMS atom-type1 r1 (atom-type2 r2 ... ) RADII ATOMS atom-name1 r1 (atom-name2 r2 ... ) RADII BONDS (DASH) ALL r n RADII BONDS (DASH) TO atom-name/atom-type r n RADII BONDS (DASH) atom-name1 atom-name2 r n RADII BONDS (DASH) INTER/NORMAL r n RADII BONDS TAPER t RENAME (atom-name/atom-type)/(at1 at2 (at3 at4 ..)) RESET RETRACE LABELS ((n) (d)) ROD (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) SAVE (AUTO) SEGMENT (plotstep (substep)) SET (IPR/PAR) nr val SET WINDOW fraction SIZE sz (RATIO ra) (SCALE sc) (CHAR ch) (TITLE ti) SOLID (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) SPGR space-group-name STEREO (SMALL) (RG/GR/RB/BR/CROSSED) (PERSP d) STICK (COLOR) STRAW (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) STOP SYMM symmetry-operator TITL text TORSION atom-name1 atom-name2 atom-name3 atom-name4 UNITCELL (OFF/ON) (rbo nli) UNLABEL (atom-names/atom-types/ALL/(UNITCELL) (ATOMS) (ARU) VIEW MATRIX r11,r12, .. ,r33 (rotations) VIEW MIN (rotations) VIEW UNIT (rotations) VIEW XO/YO/ZO (rotations) VIEW AFACE/BFACE/CFACE (rotations) VIEW ALIGN atom-name1 atom-name2 (ARU) WITH XP/YP (rotations) VIEW DIRECTION x y z (rotations) VIEW LINE atom-name1 atom-name2 (ARU/rotations) VIEW BISECT atom-name1 atom-name2 atom-name3 (rotations) VIEW PERP atom-name1 atom-name2 atom-name3 (rotations) VIEW CURRENT (rotations) VIEW INVERT (rotations) rotations: (XROT xr)(YROT yr)(ZROT zr)(LROT lr x y z)(INVERT) (OROT or x y z)(PROT pr x y z)(BROT br at-name1 at-name2) XROT xr YROT yr ZROT zr P 1 P -1 P 2 P 21 C 2 P m P c C m C c P 2/m P 21/m C 2/m P 2/c P 21/c C 2/c P 2 2 2 P 2 2 21 P 21 21 2 P 21 21 21C 2 2 21 C 2 2 2 F 2 2 2 I 2 2 2 I 21 21 21P m m 2 P m c 21 P c c 2 P m a 2 P c a 21 P n c 2 P m n 21 P b a 2 P n a 21 P n n 2 C m m 2 C m c 21 C c c 2 A m m 2 A b m 2 A m a 2 A b a 2 F m m 2 F d d 2 I m m 2 I b a 2 I m a 2 P m m m P n n n P c c m P b a n P m m a P n n a P m n a P c c a P b a m P c c n P b c m P n n m P m m n P b c n P b c a P n m a C m c m C m c a C m m m C c c m C m m a C c c a F m m m F d d d I m m m I b a m I b c a I m m a P 4 P 41 P 42 I 4 I 41 P -4 I -4 P 4/m P 42/m P 4/n P 42/n I 4/m I 41/a P 4 2 2 P 4 21 2 P 41 2 2 P 41 21 2 P 42 2 2 P 42 21 2 I 4 2 2 I 41 2 2 P 4 m m P 4 b m P 42 c m P 42 n m P 4 c c P 4 n c P 42 m c P 42 b c I 4 m m I 4 c m I 41 m d I 41 c d P -4 2 m P -4 2 c P -4 21 m P -4 21 c P -4 m 2 P -4 c 2 P -4 b 2 P -4 n 2 I -4 m 2 I -4 c 2 I -4 2 m I -4 2 d P 4/m m m P 4/m c c P 4/n b m P 4/n n c P 4/m b m P 4/m n c P 4/n m m P 4/n c c P 42/m m cP 42/m c mP 42/n b cP 42/n n mP 42/m b cP 42/m n mP 42/n m cP 42/n c mI 4/m m m I 4/m c m I 41/a m dI 41/a c dP 3 P 31 R 3 P -3 R -3 P 3 1 2 P 3 2 1 P 31 1 2 P 31 2 1 R 3 2 P 3 m 1 P 3 1 m P 3 c 1 P 3 1 c R 3 m R 3 c P -3 1 m P -3 1 c P -3 m 1 P -3 c 1 R -3 m R -3 c P 6 P 61 P 62 P 63 P -6 P 6/m P 63/m P 6 2 2 P 61 2 2 P 62 2 2 P 63 2 2 P 6 m m P 6 c c P 63 c m P 63 m c P -6 m 2 P -6 c 2 P -6 2 m P -6 2 c P 6/m m m P 6/m c c P 63/m c mP 63/m m cP 2 3 F 2 3 I 2 3 P 21 3 I 21 3 P m -3 P n -3 F m -3 F d -3 I m -3 P a -3 I a -3 P 4 3 2 P 42 3 2 F 4 3 2 F 41 3 2 I 4 3 2 P 41 3 2 I 41 3 2 P -4 3 m F -4 3 m I -4 3 m P -4 3 n F -4 3 c I -4 3 d P m -3 m P n -3 n P m -3 n P n -3 m F m -3 m F m -3 c F d -3 m F d -3 c I m -3 m I a -3 d 2 21 M N A B C 2/M 21/M 2/A 2/B 2/C 2/N 21/A 21/B 21/C 21/N 2 M N A 2/M 2/A 2/N 2 M N B 2/M 2/B 2/N 2 M N C 2/M 2/C 2/N 2 M A B C 2/M 2/A 2/B 2/C Triclinic aP Monoclinic mP Monoclinic mC Monoclinic mC(I)Orthorhombic oP Orthorhombic oC Orthorhombic oF Orthorhombic oI Tetragonal tP Tetragonal tI Hexagonal hP Rhombohedral hR Cubic cP Cubic cF Cubic cI amothcPABCFIRH HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLrTuD 0 1/2 1/4 3/4 1/8 3/8 5/8 7/8 1/3 2/3 1/6 5/6 1/81/43/81/25/83/47/81/32/31/2 1/2 1/20 1/2 1/21/2 0 1/21/2 1/2 0 1/2 0 0 0 1/2 0 0 0 1/20 0 0 1/4 1/4 1/21/4 1/4 0 1/4 1/4 3/41/4 1/4 1/41/4 3/4 1/43/4 1/4 1/41/2 1/2 1/40 1/2 1/41/2 0 1/40 0 1/41/4 1/4 1/23/4 1/4 1/23/4 1/4 0 1/4 1/4 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2 C B C 2 C B C C 2 A A C 2 A F M M 2 F M M 2 F 2 M M F 2 M M F M 2 M F M 2 M F D D 2 F D D 2 F 2 D D F 2 D D F D 2 D F D 2 D I M M 2 I M M 2 I 2 M M I 2 M M I M 2 M I M 2 M I B A 2 I B A 2 I 2 C B I 2 C B I C 2 A I C 2 A I M A 2 I B M 2 I 2 M B I 2 C M I C 2 M I M 2 A P C C M P C C M P M A A P M A A P B M B P B M B P B A N P B A N P N C B P N C B P C N A P C N A P M M A P M M B P B M M P C M M P M C M P M A M P N N A P N N B P B N N P C N N P N C N P N A N P M N A P N M B P B M N P C N M P N C M P M A N P C C A P C C B P B A A P C A A P B C B P B A B P B A M P B A M P M C B P M C B P C M A P C M A P C C N P C C N P N A A P N A A P B N B P B N B P B C M P C A M P M C A P M A B P B M A P C M B P N N M P N N M P M N N P M N N P N M N P N M N P M M N P M M N P N M M P N M M P M N M P M N M P B C N P C A N P N C A P N A B P B N A P C N B P B C A P C A B P B C A P C A B P B C A P C A B P N M A P M N B P B N M P C M N P M C N P N A M C M C M C C M M A M M A A M A M B B M M B M M B C M C A C C M B A B M A A C A M B B C M B M A B C M M M C M M M A M M M A M M M B M M M B M M M C C C M C C C M A M A A A M A A B B M B B B M B C M M A C M M B A B M M A C M M B M C M B M A M C C C A C C C B A B A A A C A A B B C B B B A B F D D D F D D D:2F D D D F D D D:2F D D D F D D D:2I B A M I B A M I M C B I M C B I C M A I C M A I B C A I C A B I B C A I C A B I B C A I C A B I M M A I M M B I B M M I C M M I M C M I M A M ABC BA-CCAB -CBABCA A-CBP2221:2P2122 P2122:2P2212 P2212:2P22121 P21221 A2122 A2122:2B2212 B2212:2C2221:2A222 B222 P2mm Pm2m Pcm21 P21ma P21am Pb21m Pm21b P2aa Pb2b Pbm2 P2mb P2cm Pc2m Pm2a Pbc21 P21ab P21ca Pc21b Pb21a Pcn2 P2na P2an Pb2n Pn2b Pnm21 P21mn P21nm Pn21m Pm21n P2cb Pc2a Pbn21 P21nb P21cn Pc21n Pn21a P2nn Pn2n A2mm Bm2m Ccm21 A21ma A21am Bb21m Bm21b A2aa Bb2b Bmm2 B2mm C2mm Cm2m Am2m Bma2 B2cm C2mb Cm2a Ac2m Bbm2 B2mb C2cm Cc2m Am2a Bba2 B2cb C2cb Cc2a Ac2a F2mm Fm2m F2dd Fd2d I2mm Im2m I2cb Ic2a Ibm2 I2mb I2cm Ic2m Im2a Pmaa Pbmb Pncb Pcna Pmmb Pbmm Pcmm 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