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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, /).chk(/, ' >> CIF-Validation-Check Result on ', A)&(/, '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')y"(/, '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')zD,(/, '** Unsuitable File Type combination for SQUEEZE', /, 'Valid File Combinations:', /, '1 - SHELXL20xy CIF + FCF (LIST 4)', /, '2 - SHELXL20xy 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', ' SHELXL20xy .cif file(s) as input')P(':: Last Line(s) Ignored', A, /).(':: EXIT Statement Executed for: ', A)(':: END Statement Executed for this Entry')(//, 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 Keywords ', 39('.'), 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('='), /)zz123(/, ':: 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, /)_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)', /)l#cmull }]lsS3f(OX8c'\@_"+>>>(I1)(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)('#', 48X, A, 3X, 'Nref/Npar =', F6.1)R 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)(A, F8.1, ' Ang**3, Total El.Count =', F8.1, ' e-') ('# R=', F7.4, '(', I6, '),', A, F7.4, '(', I6, '), S =', F6.3, ', Npar =', I4, ', 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, 'P)**2+', F8.4,'P]', A)(A, '+(', F6.4, 'P)**2]', A)(A, '+', F9.4,'P]', A)(2A)('# 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, '%)', 3X, ' (', I5, ' Selected for: Parsons', A)('# P2(tr)', F6.3, ', P3(tr)', F6.3, ', P3(tw)', F6.3, ', Student-T Nu', F6.2, ', Hooft', A)('#', 79('='), /, 'For Documentation:', ' http://', A, 'CIF-VALIDATION.pdf')_814(':: Read Problem in PLA230', /, ':: ' ,A, /)('_820 2 -999.0 1.0', A)_790_940i>-_795_796_797(I2, 2F10.0, 3A)_794_126_127 =_ALERT__ (I10)_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)(1X)(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)pB(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)(I2) (80('='), /, 'ALERT', A, ' Type_', I1, 1X, A, /, 80('='), /)33333333333333333('Page - Index', /, 80('='), /)('Page', I4, ' --- ', A)(/)_sq.lis.lis(A, 92X, '"', A, '" ', 'PLATON-', A, 2X, 'Page', I5, /, 132('=')) MoCu,A)),5X,3X(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('='), /)('# CIF-file generated for ', A, /)('#', 78('='))('data_', A)global(/, '# 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)(A, I6)MXWZY(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-rayaneutron(A, ' ''Rotating Anode'' ', /, A, ' ''graphite'' ')33A(A, F10.1)('# number of measured reflections (redundant set)')(A, F8.4)(A, F6.2)(A, F6.3)(/, '# number of unique reflections')(A, I8)('# number of observed reflections (> n sig(I))')2s(A, /, '''Locally modified CAD4 Software (Enraf-Nonius, 1989)''', /, A, '''SET4 (de Boer & Duisenberg, 1984)''', /, A, '''HELENA (Spek, 1997)''')(A, ' ?', /, A, ' ?', /, A, ' ?')(A, ' ?')(A, A) 'SHELXL-97 (Sheldrick, 1997)' 'SHELXL-2013 (Sheldrick, 2013)'(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)) (I3)\(/, 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')(':: No Entries on File (Instruction Ignored)')(I3, 2X, A, 4I10)TITL#_publ_requested_categoryIMOdata__data_REMdataCSD_CIFMIF__cell_length_aHEADER?33>('Count Number of Entries on Input:', I6)(I5, 1X, A) {>cContinue Listing (Y/N[Y])PLOT(/, ':: Entry not found (', A, 2I10,')')22F10.ENDRESTARTOo(A, '[', F4.2, ']')Click on TEXT [Lower Left Corner] to Change SizeClick on ATOM to change Atom-Type-Color to @@@A\/ո{N!ǽm@_2~Q$pCb5T'sFe8 END (':: Data Set ', A, /)('** ', A)OFF(':: 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', /)MET(':: No more than', I3, ' Atom Types allowed', ' on (IN/EX)CLUDE card', /)(':: Escape EXIT from PLATON - ', I4, ' Pages', ' on FILES ', A, '.lis', /)SPGIPRPARIGBRGB('Atom Label DFN A S P H C R T M P D A A H O P', ' U L N')(/, A, /) (I4, 1X, A, I4, 5I2, 2I3, 5I2, I3, I2, I3, 3I2, I5, I2)('CELL ', 3F10.4, 3F10.2, A)B(/, ':: ', 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')By(':: SPGR P1 Substituted', /)SYMM~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', /)(':: 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)(':: 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')VALIDAVFEXPECTEXIT('>> RESTART <<')/LISTNOCHECKOBS(6F10.4)('N')(A, 4F10.5)('END', /, 'END')(//, 'Generated INPUT for Structure Tidy on: ', A, /)(/, ':: No CELA & CELB Data given for STRAIN Analysis')DISWITH('ANGLE (', 3I3, ') (', 3I3, ') =', F10.2, ' Deg.')FITNAT(':: Unrecognised keyword or label (ignored): ', A, /)(':: AUTO EXEC: Calc Intra',/)(':: Automatic join instruction',/)[CARres(':: Rounding set to OFF') NOM NOA(< <    Ū"@ bWy1 BiDDJBK^^^QKKKgL#SbT1Te]t]bcKce1ff^BgQg`gogisstyvvvvvvg|x||||WW||~ǀHaqÆ҆ok7WWWWW2IWWWWWWWWWWWWWWWWWWWWWWWWWW3WWWWWWWWWqWWW Wӎяϐ!.͔הߖhŪ"@Tt]ʦW>¨19WYguŪŪŪŪŪŪŪŪŪnAA7Bo*b A,e*:dddd>e>eeehhhhhh(»ܼ'cƽ8 T6E2ͼKս;,O{ *9R*P-F< 0}.gv:IXgv-<K#2 e('ANGLE ',2( 'TORS ',3('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', /)DIST('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.')(//)(2X, 'Atom', 12X, 'Distance', 8X, 'x', 7X, 'y', 7X, 'z', 6X, 'X', 7X, 'Y', 7X, 'Z') BondCANNOT INVERT OR(2X, A, 20X, 6F8.4)(/, A)(':: Input Error, Try again')ANG('ANGLE', 6X, F9.2, F10.2, /, 'BOND', 2X, 3(F10.4))TORLabel Error : ('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', /)(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='), /)(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('-'))(/, 34X, 'Residue =', I4, /)(//, A, /, 80('-'))(/, 'Disordered Atoms with S.O.F ', A, ' 0.5', /)<('Atom Label - Bonded to ')>(I4, 1X, A, ' : ', 9(A))Cg34/12758yČ:9('AT', A, 2X, A, I5)Hsp?('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')('END')('Atom Label', 5X, 'Fractional Coordinates', 3X, 'Radius Sp SSN Ppar Move Type')('Angstrom coordinates. - Input data multiplied by:', F15.5, //)1:('(', 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"=(F7.3)('Scat.Fact.f'':', 16F7.3)('Scat.Fact.f":', 16F7.3)('Mu/Rho(', A, '):', 16F7.2)('Elem. Type : ', 16(4X, A, 1X))(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]')(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('-'))(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 (F8.3)((':: Too Many Atoms for MOLSYM')(/, ':: ARU-LIST Overflow (', I3, '), Radius Reduced', /)HFIXANIS(/, ':: End Plot nr.', I3)(':: NO Coordinates given')304SIZRATSCATITCHA( 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)BWCTYP(':: ', A, 'is NOT an Atom-type (Ignored)')RESARUON REDGREBLUYELORAVIOBRODIMEWIRESHMAONABBAOF(':: 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)H (':: 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)')305CGTO306,[]HFIX mn[] or -1, AUTO, QUIT or END :(/, 'HFIX ', A, ' mn[',I3,'] or Q[uit] :', $)QUITAUTOVIEW('HFIX', I3, 1X, A)L`(/, ':: ', A, ' instruction ignored', /)(/, ':: DATA will be SKIPPED until END-OF-SECTION')(':: Note: Max. Number of Residues in limited to 9',/)CREATED(':: JOIN Instruction Ignored')INTRAUNIQUNONE HBONDXBONDINTER301SPOGLOCONBLASEGCROMERDOTNUCSHASTICOLNETBOND(':: Instruction Error(', I4, ') - Ignored , (see HELP ALL)', A)RENROT(':: RESET executed in view of deleted atom(s)', ' or change of Element type')CEL('CELL ', 3F10.4, 3F10.2, F12.2, A)BINTSYMATOBONLINMOLMATSTAFLA( ':: Data Set : ', A, ' loaded')ENDSLISPOVPDB.ras('HEADER', 3X, A).pov('#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, ' }')('#declare color_', 2A, ' = ', A, ' ;')('union {' )(':: AEX:VIEW MIN')O_]('Analysis of the (Final) Difference Fourier Map', /, 80('='))(':: FFT-grid:', 11X, 3I5)(/, ':: Fo-scale = ', E12.6, /, ':: # Selected Refl.=', I6, ', with Fo > ', I2, ' * sig(Fo)', /)(/, 'F: Scratch Array Overrun Code', I2, ' (Fatal)', /, ' Use larger program version i.e. larger NVD', A, /)('PeaksCloseToAtoms: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2)('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', /)(':: 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)('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, 4X, I5)('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)('FFT-F000 = ', F10.2)_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)' '.dum.res_sqd.ins_sq.insWGHT('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)(A, /, '(replace by semicolon in column 1 when used as .sqf)')('(replace by semicolon in column 1 when used as .sqf)')('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, /), /) 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 = 0.3 =', I4)Electron Count Uncertainff>CALC!('Position', I3, A)(80X, /)('>> LRET =', I2, ', >>', A)(/, ':: Nr. of Eliminated Reflections (Latt Ext. etc.)', ' =', I5, /)(/, ':: Nr. of Eliminated Reflections (Theta Limit = ', F5.1, ' Deg) =', I5, /) _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_XD_refine_code_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) ]    1 `     =  `  `      w          t   t       6          , S z (/, '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=0.3', /, 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)(/, ':: A, B, C (Angstrom) = ', 3F10.3, /, ':: NX, NY, NZ (SOLV-MAP) = ', 3I10, /, ':: NX, NY, NZ (FFT-MAP) = ', 3I10, /, ':: Resolution (FFT-MAP) = ', 3F10.2, ' Angstrom')SCRATCHUNFORMATTEDPROBLEM OF LU27(/, ':: # Accepted Reflns Hmax Kmax Lmax', /, '::', 12X, I6, 3X, 3I5)('ENDS').ome.eldUNDEFINED.que.par.pdb_acc.cif_sqd.sqz_sq.sqz.difE G uH X I X 5K AN O P RR S X U tW ('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)(//, 'Label Problem #', I3, ' for ', A)('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)33?(F3.1)(F4.1)?L>Angstrom(/, ':: However, no reflection data found', /)(':: SCF =', F10.6)(/, 'NVD too Small in PLA132', /).cif_p.cif.sqf(';')_p.fcf('#', /, '# h,k,l, Fc-squared, Fo-squared,', ' sigma(Fo-squared) and status flag', /, '#', /, '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, /)('SPGR - Determine SpaceGroup from Observed ', 'Extinctions for: ', A, /, 80('='))AffA('NEWSYM - Determine Symmetry from F(calc) data', '(Resol = ', F5.2, ') for: ', A, /, 80('='))(/, ':: No Atoms Found on Input. Abort', /)@L?(':: Increase NZM in FSPGR', //)('REFL No =', I8)('TRMX ', 9F7.3, 1X, A)(/, 'Nz-Test Statistics', /, 18('='))('Shell', I2, 10F6.2, I6, F7.1)(/, ' z ->', 10F6.1, /, 'Av', I1, ':', I2, 1X, 10F6.2, /, 'NonCent', 10F6.2, /, 'CentroS', 10F6.2)(/, 'Normalized N(z) curves (', I3, ' Percent Centric)', /, 43('='))('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)(/, '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', /)(//, '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', /)('[', I6, '] = ', A)(/, 'F: Invalid arg(s) in call to PLA050 ', 4I8, /)(/, 'Problem in PLA059; JAT & KAT =', 2I12, /)Report problem to AuthorF8.4,'(',I3,')')')('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.', /)(132('-'), /, 5X, '(Continued)', 6X, 8(3X, A, ' -->'))(132('-'))(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, ' -->'))R('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('-'))('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.')(31X, 'Analysis of Ring Substituents', /, 31X, 29('='), /, 6X, 'Bond', 13X, 'Distance', 5X, 'Angle with C&P Plane Normal', /, 63('-'))('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)')(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('-'))*('W: User-specified Ring/Plane/Fit/Line not accepted', /)(/, ':: Maximum Ring-size has been Reset to:', I3, /)(/, ':: Note: Ring-search Suppressed in Inorganic Mode.', /)('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', /)('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#F(/, ':: 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 (/, ':: 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('-')),4X,, 6X,('RESD ', I5)(' ')('BOND ', 2(A, 2X), 2F8.4)(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='))(/'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('='))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) H DHw-(2A, ' -- ', 2A, I4, A, 3F8.4, F7.2, 4X, A, 3X, A, /)(//, '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.')( )('TORS ', 4(A, 2X), 2F7.2)|(/, 'Torsion/Dihedral Angles (Deg.) - Klyne & Prelog', ' Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded', ' Bond Angl. ', A, F5.0, ' Deg.)', /, 132('=')) -a .sup(':: Too Many Torsions -> Skipped')(':: Too Many Non-Bonding -> Skipped')(':: Too Many H-Bonds -> Skipped')NONHBO('Ignored Label Problem in PLA172 for :', A, I10, 1X, A)(///, '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')pE2 3 2 2 2 2 3 3 (':: NEW Xrot, Yrot, Zrot =', 3I5, ', Idet =', I2)NOMOVE AND NO EXPAND FORCEDNOMOVE FORCEDINPUT ATOMS MOVED>INVERT X> YProb = Temp = - (.rst('HEADER ', A)P:PG97('ATOM ', I5, 1X, A, 2X, I5, 4X, 3F8.3, 2F6.2)('ANISOU', I5, 1X, A, 2X, I5, 2X, 6I7)B(':: Label Positioning Problem for ', A)BCONTOUR-MAP('>> UNKNOWN INSTRUCTION - IGNORED', /)('PLOT ADP RESD ', I5)ENTER RETURNCOOR******PLUTONn& M  =nQ )=)TD)'A(AAA̼AAAffA@(':: Type Y(es) to continue this plot sequence, ', ' or another instruction', /)CANDPREF(':: GGIP(', I3, '): ', A)(/, ':: Restricted CIF-File Format assumed', ' (Automatic NOMOVE effective) ', /)MESSFILEENTR(':: Def:', A)(':: SEx:', A)TEXT(///, 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'/)HOHN00 Q(/, 'Conformational Analysis (G.G. Evans & ', 'J.A. Boeyens, Acta Cryst. (1989), B45, 581-590)', /)(/, ':: Note: This is a ', A, '-Form', /)(/, ':: Note: This is Very Similar to a ', A,'-Form', /)BSSHTST('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)(10X, I2, 21X, F5.3, 8X, F4.1)(/, ':: Note: This is Very Similar to a ', A,'-Form')(20X, 4A)(F7.5)(2F7.5, A, '-', A, 2F8.3, 20X, '#', 6X, I5)(F7.4)(F7.4, F7.5, A, '-', A, 2F8.3)(I5, 2X)(14X, 2(A, '-'), A, 3F8.3, 10X, F8.2, ' Deg.')(F7.2)(2F7.2, 2(A, '-'), A, 3F8.3, 6X, '#', 6X, I5)(2F7.2, 3(A, '-'), A, 4F8.3, 3X, I5):(12X, 3(A, '-'), A, F8.2, F6.2, 4F8.3)3UeuDASHNODASHLDASH(/, ':: ', A, 6F10.5, /, 10X, 6F10.5)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')O N 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 !)')(2A, ' Vsum =', F6.2, ', Dmax =', F8.4, ', Nsum =', I3)rOO{OOOOOiOO]OOOOOOOdccc d(dGdcdddInteger overflow when calculating the amount of memory to allocatecorAttempting to allocate already allocated variable '%s'At line 25555 of file platon.fAllocation would exceed memory limithhph(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')(/, ':: 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) S (A, ' *', 3X, '(NonSpacegroup) Translation', 8X, I3, F8.3, 9X, 3F6.3)(36X, 2A, F5.3)n('-1', A, 1X, 35('='), 2X, I3, F8.3, 2X, 'at', 5X, 3F6.3, 1X)(14X, '[', 3I2, ']', F6.2, 2I3, F6.2, 14X, ' Metric')=(A, /)('Forced RESTART of ADDSYM to Implement TRANSLATION for ', A):('SPGR ', A, 64X)('SPGR ' , A, 63X)s(/, ':: Restart with CALC ADDSYM EXACT')(/, ':: Higher (pseudo)symmetry not compatible,', '(current symmetry retained)')CALC GEOM SPF New: CALC ADDSYMAttempt to DEALLOCATE unallocated '%s'At line 27001 of file platon.fokonnwo_oonn('LATT ', A, 1X, A, 72X)mIC2/nPa P2/a P21/a Pn P2/n P21/n Pb-3 ('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 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.)')&%L@(':: No Positive Density Peaks')(':: No negative Density Peaks')(/, '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)(/, ':: ASYM - EXPECT GENERATE MODE').ckf(/, '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)(/, ':: 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)>-Fy".: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('-'))d(I4, ' =', I4, 3F10.5, 2X, 3I4)(//, ':: Note >> FACE', I3, ' has NO Intersection', /)(/, ' NR EDGE LENGTH (mm)', /, 30('='), /)(3I5, F10.3).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', /) 1.0 ?', 3I5, F10.5, /)('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, /)(/, ':: 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', /)defLfbHH)aGd`ad^e?e~e(':: Maximum number of allowed residues reduced:', ' Round ARU to 0.1 units!', /){trigonal a triclinic b c alpha beta gamma monoclinicorthorhombictetragonalrhombohedralhexagonalcubicCANNOT INVERT OR MATRIXx_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.hklx_dummy_sq.sqfx_dummy_sq.lisx_dummy.resx_dummy.eldx_dummy.lstx_dummy.fcf(//,'HYBRID: SQUEEZE/SHELXL LOOP RESULTS',//, '-------------S.H.E.L.X.L.2.0.1.3--------- -----SQUEEZE----',/, 'CYC R1 wR2 S RhoMax RhoMin Electrons Volume')(I3, 3F8.4, 2F6.2, 2F8.1) -a1 a1 > a1.loga1.lsta1.log++++CALC SHELX NOSF('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@(F6.2)f'f''ANOMMU('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)33s@('Titl: ', A, /, 'Cell Parameters - Orth: ', A, /, 78('='))('At', I6, 'C:', 6(F11.5))Cell Parameters - Orth: p>N(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.')_sol.res_res.res_res.new_flp.resFLIPSTRUPATTSHOWMENUY?('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')UISONLOOPNTRYNSOLVEDELTAPERCCONT_xor.hkl('Charge Flipping Ab Initio Structure Solution') ?ff?ff?ff?R-ValueLog(N)-Iterationff@Experimental !('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 NEXT_res.pjn_xor.ins_xor.bin.def_ads.eld_ads.ins_ads.lissatom.spf@A @RefinemenT_shx.ins_shx.hkl_shx_shx.res -D -R -f _shx.new_shx.cif('ANIS', I5)('FFT grid =', 3I5, /)('try Loop( max) Delta Phi Rho(min) Rho(max) F000 ', ' R(F) DeltaR Npk Rexor Nat Spgr') ף>SPGR 1SFACUNITCONVFACT(I3, I5, '(', I5, ')', F6.3, A, 2F9.3, I5, F6.3, F7.3) -N +0addsym.log _ads.res -E +0exor.log ('SFAC', 16(1X, A))('UNIT ', 2I5, 14I4)_xor_logRVAL=(F6.3)_xor.resFVARHKLF(F6.3, 3I4)(I4)ffA C('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')('OMIT OUTSIDE', 6F6.3) #G?('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')PATRMEMORY (MP3) PROBLEM33@̼@?(':: Wavelength =', F12.5, /)yD(/, 'Excluded Reflections')(3I4, 2F12.2, F10.2)(/, 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)('SYMM ', A)('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, ']')('[END]', A)('[REF-XYZU]', A)(/, ':: Sorry, No Analysis for JANA(F) data.', /)(/, ':: Sorry, No Analysis when Weight Parameter A ', 'Negative', /)FCF(/, ':: Determine Theta(max) Dataset')(/, ':: Theta(max) =', F6.2)(/, ':: Sorry: CIF & FCF (LIST 4) style data required ', 'for running TwinRotMat', /)(/, 'TwinRotMat: Analysis of the Fo/Fc CIF for Unaccounted' ,' (Non)Merohedral Twinning', /, 79('='), /)(':: W1, W2 =', 2F10.4)(/, ':: Bijvoet/Hooft Analysis with SHELXL/FCF(hklf4) Only !', /)(/, ':: No Reflections found')stySTY(/, ':: ** .sty Style Files and Extension Allowed Only ', ' with -Y Option.' /)(//, 'End of STRUCTURE TIDY Routine', /)_stidy.spf33@@('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)('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)('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.', /)(/, ' 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 **')_cavity.spf('TITL ', A, /, 'CELL', 6F12.4)('SPGR ', A)('LATT ', A, 2X, A)(/, 'van der Waals (or ion) Radii used in the Analysis', /, 80('='), //, 16(3X, A))(80('-'), /, 16F5.2)(//, 9X, 'Map Intervals and Limits Along X,Y,Z', //, 6X, 3(3X, 3F6.3))(/, 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', /)4.cpi(3I4, F8.0)PF('Lambda ', F8.5)('Temp', I5, 'K')(A, F7.2)a b c alphabeta gamma('Missing Low Order Reflections =', I4)?('SIETRONICS XRD SCAN')(F10.3)(A, /, F7.5, /, A, /, '1')('SCANDATA')333>̌?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)(I4, '.', I2.2)(F5.2)('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)('Delaunay Cell Reduction [Tol-Axis =', F5.2, ', Tol-Angle =', F5.2, ']')(A, /, 80('='), /)('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))No Filename Extension Found on FilenameFilename too longFile-extention too longeldname.eld not allowed(/, ':: Determinant for transformation = 0.0', /)ABNORMAL(/, '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, /)('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)', /)DIRECTCANNOT 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)('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.')AClick on NEXT-STEP to PROCEED(/, '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', /)(3I4, 2F8.2)2>PP*?A?>U?>? ?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)AEnter 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')AEnter Radius (mm) Datum('Tmin ', F7.3, ' mm')('Tmax ', F7.3, ' mm')('Lomax ', I7)('L1max ', I7)('MuR ', F7.3)pAClick on END to Terminate ('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)('T(min) =', F8.4)('T(max) =', F8.4)A(/, ':: 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)', //)fcf.fcf.FCF.HKLOLD(/, '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)B(A, $)('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))f3dF3DEXE.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))_F-F-F-F-F-F-q%8%%%('CPS', 2F10.3)j.H.T..--`.0..<.44T14F14444-4;40W4444e44t2I4s4s4333333('W: NAT .GT. NCT8')(/, 'Density values in the map range from', F7.2, ' to ', F7.2, ' eA-3', /, 'New Interval[', F5.2, '] Contour Levels ', $)Ang('Plane:', F8.4, 'x', F8.4, 'y', F8.4, 'z =', F8.4, 4X, 'Cont-Lev(eA-3):', 3F6.2)('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')HHHHHHNT Out-of-Range-PROBLEM(/, 'NVD too Small in PLA251', /)(/, ':: TRMX = ', 9F7.2)(':: CELL', 6F10.3)(':: Reflection Data are READ from File : ', A, ' - (', A, '-Data)')3cell__shelx_F_squared_multiplier_refln_scale_group_code_refln_F_squared_sigma(':: Expanded HKLF Data Record found', ' (SQUEEZE contribution added - if any)')(/, 'ERROR/SKIPPED: ', A)(3I4, 2F8.0, I4, 6F8.5)(3I4, 2F8.0, 4X, 6F8.5, F8.0, 2F8.0, F8.4)(I5, 2I4, 3F8.0)(I4, 2I5, 3F10.3)(3I4, 3F12.2, 1X, A, E13.4)(3I4, 3F10.0)(3I4, 2F10.0, F7.0)(/, ':: CIF & FCF CELL DIMENSIONS Inconsistent (ABORT!)')('Unit Cell (FCF) : ', 3F9.4, 3F9.3)Q2Z&ZZ&Zn0M|}N/\/_EE     (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)(/, 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.')('Give Text[size =', F5.2, ']', A)Give Text:.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', /, '*', /, '*', /, '*')ATOM(3F8.3)('#', 2(1X, A))('3', /, 11F8.3)(6F7.0)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 &ibprAt line 50395 of file platon.f(/, '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('='))CIF(/, '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', /)At line 50992 of file platon.fAt line 51023 of file platon.fAt line 51069 of file platon.f d##UFff&@5Fcalc from Model Data in ('Parsons-Z =', F7.3,'(', F5.3, '),', I5, ' Pairs')('Res.Scat. =', I6, ' * 0.0001')('Friedif =', I6, ' stat [', I5, ' obs]')"('Friedif * Flack(su) =', F5.1)('RA =', F6.3, ', RD =', F6.3)Probability Plot Slope Applied(F9.2)333(3I3) #>4('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)('Aver. Ratio ', F9.3)('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', F9.2)('Type ....... Gaussian')(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).npp.tpp(2G12.5)('Sigma Includes SHELXL WGHT Par.', 2F9.4)('G =', F9.4)('G =', F9.4, ' - nu =', F6.2)AWorkinG(/, '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('='))(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)('-19 0 5', 2F10.2)(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)33@Twin Matrix(3F7.3)('[', I3, 2I5, ' ]')('(', I3, 2I5, ' )')('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)KLغ/P))/;Too 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', /)@('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', /)('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 Detected(/, ':: 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)')-"-"!!!_!!)!?!!!"(':: 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)@('SHELXL-weight-a', F10.3)('SHELXL-weight-b', F10.3)Data ............... Device Type ........ Data Collection .... Data Reduction ..... Absorb Details ..... Structure Refinement (' H K L Iobs SigIobs I/SigI')(5X, '... etc ...')(3I4, F9.1, 2F8.1)(I8)(/, ':: Space Groups Differ: ', A, ' & ', A, /)(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')(/, '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]')(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) # EEE(28X, 2(I10, I6))(1X, 3I3, 1X, I9, I6, I2)(A, '-', A)('Generated Data')('Friedels Averaged ')('No Friedel Average')SpaceGr a b c alpha beta gamma (A, F6.4)lambda Th(max)SigOmitTotal Unique Obsd ZONE(I5)(3X, '(Max =', I4, ')')x(/, '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, /)(F4.2, F6.1)(A, I4)Layer 0 -SpGrExtMaxUniqMissingN eq 1 N gt 1 (/, 'Create .fcf from SHELXL .ins & .hkl.', /)LIST 4Substituted:LIST 4_shelxl_shelxl.fcf_shelxl.cif_shelxl.res_shelxl.lstY('REDUCED CELL:', 3F8.4, 3F8.3, F10.2, /)(I3, 3I5, F10.4))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 FuFuFuFuFuFuFJFuFuFuFuFFuF*FuFuFuFuF:F('TITL ', A, /, 'CELL', 3F10.4, 3F10.2)('SPGR ', 3A)('# Solvent Accessible Volume =', F10.1, /, '# Electrons Found in S.A.V. =', F10.1, /, '# Note: Atoms in Void as Cxxx and Qxxx all others')(79('='), /, 'Unique Density ', A, ' in', A, 'Difference ', 'Map (CutOff level =', F9.2, ' eA-3)', /, 79('='), /, 3X, '#', 3X, 'x', 5X, 'y', 5X, 'z (e/A^3)', 5X, 'Shortest Contacts within', F4.1, ' Ang. (Excl. H)', /, 79('='))(7X, 'x', 5X, 'y', 5X, 'z', 14X, 'Shortest ', 'Contacts within', F4.1, ' Ang. (Excl. H)')(/, A, /, 80('='))(F6.2, 'A')(I4, 3F6.3, F6.2, 1X, A, 1X, 9(A, F4.2, '; '))void(A, I3, 3F6.3, ' ! ', F10.2, ' eA-3')(1X, A, 1X, 3F6.3, 7X, A, 1X, 9(A, F4.2, '; '))('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, ':'))('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)('# 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)', /, '#')(I3, '_', I3, 1X)rP1 P-1 A1 A-1 B1 B-1 C1 C-1 I1 I-1 F1 F-1 R1 R-1 Ia I2 Im I2/m Aa A2/a A2 Am A2/m Cc C2 Cm C2/m 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 ('SPGR ', 3I2, 1X, A, I4, I6, 2X, A, ' :', A, F8.2, I6, I4, A, 1X, A)('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, /))+-0(':: Increase NVD: hm, km, lm =', 3I5, /, ':: NVD(needed/current)', 2I10)FORCED ... 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', /)TRMX('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)('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)Uamy(//, 'THERE IS SOMETHING WRONG IN LATT TYPE ANALYSIS')WRONG DETERMINANT!('==== 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 ('Max. Dot Prod =', I3)('Possible 2-Fold Axes - 2-Axis Crit =', F5.2, ', Exp. Error =', F5.2, ' Deg., LATT = ', A)L(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))srcsrcAPA8tAPsi-Scan̽04L270A180ff6A90ffA0A('E: PSI-SCAN FOR', 3I4, ' SKIPPED (CONTAINS NOT EXACTLY 36*10 DEG. STEPS)')('E: TOO MANY PSI-SCANS - (ADDITIONAL ONES IGNORED)')('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('-'))(3I4, ' Transm ', E12.5, ' Volume ', F12.6, 1X, A, ' in Error')(3I4, 2F12.2, 4X, F12.5, 7X, F14.11)(/, ':: Array Size Needed = ', I5)(//, '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)INCREASE NTMP('Available Array Size Exceeded. NTMP =', I7)(3I3, F8.3)Too Many Vertices ('Crystal not Finite')(3I2)bc@P|('_', I1)('_', I2)E(':: ATOM ', A, ' DELETED from INPUT STREAM, ', F5.2, ' Ang. From ', A)(':: ATOM ', A, ' at', F5.2, ' Ang. from ', A, ' - New Av Pos:', 3F8.4)6(//, ':: Changed not acceptable ATOM labels on', ' INPUT with substituted ALIASES', /, 71('-'))(':: ', A, ' ======> ', A, 2X, 'NO BACKSUBSTITUTION')(':: ', A, ' ======> ', A)?&gejhFORMATTEDOPEN ERROR LU20PLATON-_new.res.pjnOPEN ERROR.sum.hkp.bin('!! File ', A, ' NOT Available, Interactive Input ', 'Assumed', /)(':: Data from: ', A)111111111111111111111111111111111111(//, 'Minimum Standardization Parameter Gamma = ', F8.4)('All Possible Settings :', /, 23('='))('For every Setting, Origin Shifts Giving up to 1.0025', /, 'times the Minimum Gamma have been retained.', //)(/, 'Setting ', A, 2X, 'Origin (', 3F8.5, ')', 3X, 'Gamma = ', F8.4, /, 52X, 'Gamma/min(Gamma) = ', F8.4)('Cell : ', 3F8.4, 3F9.3)(A, 1X, A, 3X, 3F9.5, 5X, A, 5X, I3, '(', A, ')')(/, 'Sums : ',3F9.5, /)(/, 'WARNING ]]] ',/, I4, ' different settings;', ' only', I4, ' will be considered in printing results.')('TITL ', A)('Structure Tidy Results for ', A)(/, 'WARNING : occupation factor not = 1')(/, 'WARNING : setting -x,-y,-z has NOT been', ' considered since this would correspond to ', /, ' a space group with different chirality', /)('Transformed from enantiomorphic space group')('REMARK Transformed from enantiomorphic space group.')('REMARK Transformed from non-centrosymmetric setting.')('Extra origin shift of ',3F7.3, /,' due to transformation' , ' to setting with centre of symmetry at the origin')('REMARK Transformed from rhombohedral cell.')('Transformation from rhombohedral cell to triple ', 'hexagonal cell')('New cell parameters : ', 3F8.4, ' 90 90 120')(/, 'Axes changed to : ', A47)('Pearson code : ', 2A, I4, 2X, 10(A, F5.1, 2X))('Pearson code : ', 2A, I4, '(-', F6.2, ')', 2X, 10(A, F5.1, 2X))('CELL', 9X, 3A, 1X, 3A, 7X, A)('CELL ', 6F10.4)('PCODE', 2X, 2A, A10, 4X, 5(A, 1X, A))('PCODE', 18X , 5(A, 1X, A))('Space group : ', A, ' Number in IT : ', I3)('SUBROUTINE PLA318 : error in value of IFPLUS (too many', ' extra shifts')('Extra origin shift, due to change of setting : ', A)('Extra origin shift, due to interchange of axes : ', A)('Extra origin shift, due to cell reduction : ', A)('ERROR in SUBROUTINE PLA313 ')(/, 'Setting ', A, ' Origin (', 3F7.4, ')', 2X, 'Gamma = ', F7.4, /)('gamma', F8.4)('OTHER Standardization with Similar Gamma :')(//, 'OTHER Standardization with Similar Gamma :')OTH, CG=gaGamma=SPCGRPPCODEREMARKDEFINE(A, ' - ', A, 1X, A)I(19X, A9)(73('-'))DATAOTHEDEFOTHER... (Etc. - See Listing) ...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, A, 14X, A)(5X, A, I3, '(', A, ')', 1X, 3A, 1X, A, 20X, 2A)(A, 3F10.4)(/, 'Wyckoff sequence : ', 108a1)('SPCGRP (', I3, ') ', A, ' - ', 47A1)('SPCGRP', 27x, 47A1)abca,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)('Chosen Positions for Setting ', A, /, 45('='), /, 'Origin Shift (', 3f8.5, ')')(/, 'Atom ',9X, 'x', 9X, 'y', 9X, 'z', 5X, 'Occupancy', /, 58('='))(A, 1X, A, 3F10.5, 5X, A, 5X, I3, '(', A, ')')(/, 'Standardization Parameter Gamma =', F9.4)('Trouble in Finding Special Position for ', 3F9.5)('Exclude: ',I2, 5X, 3F9.5)('Exclude Atom ', 3F8.5, ' : not Lowest Wyckoff Letter')(/, 'Permitted Positions :')(22X, 'x', 8X, 'y', 8X, 'z', 12X, 'D')(/, '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, ')')('Shift of ', 3F8.5, ' + ', 3F8.5, ' no triplet possible')(/, 'Shift of ', 3F8.5, ' + ', 3F8.5, ' Gave Sum ', F10.4, /)('No Setting Possible for ', 6F9.5)(//, 'Result for setting : ', A, / 'Standardization parameter', F9.4, ' is Attained for Shift ', 3f8.4)('Shifts giving slightly higher standardidation :')(12F8.5)(/, 'ERROR in SUBROUTINE PLA319')(//, 'ERROR in PLA319 while writing on unit 10')('General Position ', I3, A)('Special Position : ', A, ' Multiplicity ', I3, ' Wyckoff Letter: ', A)('All Possible Special Positions for this Atom :')(/, '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, /)1c  5 N {  /     .G`o&('Take setting with origin in centre of symmetry')(a1)('Take Reset Niggli Reduced Cell with a < c.')(/, 'No cell reduction possible.')(/, 'WARNING : a & c are very similar.', /)(' 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('-'))__|jX#('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)(//, 'Transformation matrix for Niggli cell : ', /, (' ', 3F4.1))(//, 'Cell parameters after reduction :', /, 6F10.4)('No cell reduction; keep original cell parameters :', /, 6F10.4)(/, 'WARNING : axes a & b are very similar:', 2F10.4)(/, 'WARNING : axes b & c are very similar:', 2F10.4)('Axes are changed to ', A6, 6x,'new axes: ', 3F9.4)('too many atoms for Niggli option; stop job')(//, 'Atoms in asymmetric unit of new space group :')(A2, A4, 5X, 3F9.5)(/, '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.')(//,'**WARNING** REDUCED FORM MAY NOT BE CORRECT')('ERROR - PROGRAM FAILS AT END OF SUBROUTINE PLA317')('NIGGLI ', A, 2X, 6F15.6)+++ A+++ B+++ C+++ D+++ E--- A--- B--- C--- D--- E--- F(//,'**ERROR** Failed Main Conditions for Reduction')(//, '**ERROR**SUBROUTINE NORM FAILED TO TYPE CELL')(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)Ш+ШlШΫgܫ7EOO('Transformation of axes into standard setting ', A, ' : ', A, /, 'New axes :', 3F8.4, 5X, 'beta=', F6.2)('Division by 0; no transformation performed.')HI.ZiP[jusfYshelxs.insshelxs.hklshelxs.lisshelxs.res( 'Crystal Structure Solution - Stripped Version of SHELXS-86', /)CELLLATT(/, 'V =', F10.2, 5X, 'At Vol =', F6.1, 5X, 'F(000) =', F8.1, //, ' Cell Wt =', F10.2, ' Rho =', F7.3, /)OMIT(':: Problem in SHX86')KEEP(/, ':: Cannot OPEN File Number', I5, /)PPPss.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)',/)ff@Version - A.L.Spek, Utrecht UniversityData Read From: SETDISPMETAMONBETAPERPABSPSILSRMSMMSAAVESUBHELP('*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')('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)('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)(I5, 3F10.2)(25('*'), ' REFLECTION H=0,K=0,L=0 DELETED ', 25('*'))A333?HA33CffF9A8A(' 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)(':: Note: SCALING GROUP', I3,' Used for SCALING GROUP', I3)(/, '>>>> SCF = 1.00 <<<< ', /) (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)ZR (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, /)HELENA.... ,SET NR :('Scale Degree =', I3)333@(//, ':: 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,/)('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)           SKIPCOMPID-sFORMULAEXEC=iA̐AhAASYMABSGAUSSABSTOMPAABSNONESPGRZ SHELXSTEXP86SIR9720042011DIRDIFORIENTPHASEXPATTYSHELXDFLIPPERSHELXTSIR2011EXOR s.resREFINEEXORSEXORDELTREFSHELXLCGLSISOANISOHATSWEIGHTADDSYMHFREEMULABSSQUEEZETWINMATHDIFRENAMERENURPLUTOPLATONCONTOUREOFEDITRES 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')LOGLRESSHXLPStm/sg/shelxl/shelxl.lsttm/sg/shelxl/shelxl.lpsSP(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)TREEPRINTRELINKREPORTPRUNEREMOVEBROWSELPSPSLASERFACETHMXSTLMCHIRTEMPSIZEXTALNQAsh -c ' ' tm/sg/pn/shelxl.cif cp /_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, /).s.dbftm/spgr/.spgrlatt/latt.trmRun XTALxtalxtal.ins('TITL ', A, /, 'CELL ', 6F10.4)('FACE ', 3F5.0, F10.5)('XTAL') xtal.ins(':: 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 | moremkdir .faces('MU', F10.2)('FACE', 3F5.0, F8.5)s.logAPPEND(A, 1X, A, ' : ', A)('Current Mu =', F8.3, ' mm ^ -1')xA('Faces : nr h k l d (mm)')(I4, 3I3, F10.4)('MU/FACE [Return = Quit]', A).lis2lps.lpsrm lps.lpsDirectory = Remove (y/n[n])rm -r ('Current Directory ', A, ' Removed')(/, '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)tm/sg/reportln -s -f ../shelxl/shelxl.cif shelxl.cif -t shelxl.cif > tabl.logrm tabl.logrm -f shelxl.cifcp ../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.eld .spfmv shelxl.chk .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.')tm/sg/.save_nrBACKtm/sg/pnRelink to : rm -f ln -s /usr/sbin/unlink OSTYPEosf1(I3.3)laser s.log (y/n[n])laser s.logALLdu -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)000(' 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.lis(I2.2)PLAHTMhttp://platon/file:pl.htmlsh -c "rm nsk.x 2> /dev/null" -remote "openURL()" 2> nsk.xnsk.x(/, '(Startup) Browser', /) & @A@(I3, ' : ', 9I5)Run PLATON/CONTOURtm/sg/contourcontour.hklln -s ../s.hkl contour.hkl../s.resln -s ../s.res contour.res('Error: File s.res not found in Compound Directory')DF -w contour.resFO -x contour.resSQ -y contour.resPT -i contour.resRun PLATONtm/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.resREM TRMXaddsym.ntrcp addsym.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.lpsADPtm/sg/adp adp.spf -a adp.spf CSDtm/sg/csd csd.spf -b csd.spf tm/sg/asymcp ../s.res .cp ../s.hkl . -l s.resRun RPLUTOtm/sg/rplutocp ../s.res pluto.datrpluto plutotm/sg/renumcp ../s.res renum.ins -R renum.ins > renum.logcp renum.res sort.ins -g sort.ins > sort.logcp sort.res ../s.ressort.resAFIXcp s.res ../s.resRun PLATON/RENUMtm/sg/tm/sg/pn/.s.dbf touch /s.resrm 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.res\8!D!9!8 ipl.logrm ipl.spfrm ipl.logipl.lisrm ipl.lisrm ipl.eldMol.WtZ('Error - SFAC-Element ', A, ' Not in Formula') Weightmu((F8.0)Run PLUTONtm/sg/pluton('AFIX 0')('HKLF 4')('HKLF 4 1', 9F8.4)('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')('PLOT DISPLAY')satom.newQ cp satom.new ../s.resmv satom.new satom.nwRun Hdiftm/sg/hdifln -s -f ../s.hkl shelxl.hklshelxl.ins('TITL ', A, ' - HATOM')H ('L.S. 0', /, 'OMIT -3 ', F10.1, /, 'FMAP 2 ', /, 'PLAN 30 ') shelxl > shelxl.logshelxl.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))shelxl.resunknown(A, I3, 4F10.4, ' 10.05')('BLOC -1 H501 > ', A)('L.S. ', I5)../pn/s.resBLOC(A, ' 2', 3F10.4, ' 11.0 0.05')('Exorcised: ', A, 4F10.4)cp ../pn/s.res shelxl.rescp ../pn/s.res save.resRun PLATON/TwinRotMattm/sg/twinrotmatshelxl.fcfln -s ../shelxl/shelxl.fcfshelxl.cifln -s ../shelxl/shelxl.cifrm -f shelxl.hkp -M shelxl.cif -L shelxl.cifshelxl.hkpRun PLATON/SQUEEZE(/, '>> Automatic PLATON/SQUEEZE procedure', /)tm/sg/squeezesqueeze.hklln -s ../s.hkl squeeze.hklln -s ../s.res squeeze.res -q squeeze.restm/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.log:: MIN(22X, F8.0):: MAXRun PLATON/MULABSRun Platon/ABSPSIabspabsp.hklln -s ../hklf/shelx.hkl absp.hklabsp.ins('TITL ', A, /, 'CELL ', 7F10.4, /, 'SET DISPLAY OFF', /, 'ABSPSI') -o absp.ins > absp.logabsp.logtm/.newsym.nsg.newsym.resmv .newsym.res tm/.newsym.res('SPGR ', A, ' 1 1 1 -1')P!!:!! !.!"!.Z(F10.2)('Density =', F6.3, ' for Z =', I3, A)pB('Z[', I3, ' ] ', A)Z - DefinedFORM.formula('Enter Formula (e.g. CU1C15H10) [', A, ']:', A)C1H2('New Formula:', 16(1X, A))D 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.resrm sfac.spfrm sfac.logrm sfac.resrm sfac.lisDefine Formulatm/sgtm/spgr/spgr.parrm tm/spgr/spgr.parAnalyse Space Group Extinctionstm/spgrmkdir tm/spgrln -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 > logrm log./tm/spgr/.spgrffAAAA(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/(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_nrmv tm/.newsym.res tm/sg/.newsym.resmv tm/.newsym.sav tm/sg/.newsym.savtm/sg/shelxlln -s -f ../s.hkl rm -f diff.lisdiff shelxl.res save.res > diff.lisdiff.lisshelxl.res and s.res differ ! Use shelxl.res (y/n[y]cp shelxl.res s.res=ZERR(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)('MOVE', 4F8.2)('HKLF', I5, /, 'END')('HKLF', I3, ' 1', 9F8.4, /, 'END') shelxl.inscp shelxl.ins > shelxl.logshelxl.log ** mv .res shelxl.resWARNINGABSOLUTEEXTINCTIONSHELXL WARNING:REFINEMENT UNSTABLEBAD AFIXExtiracemicNOT BONDED.cif shelxl.cif.fcf shelxl.fcf.lst shelxl.lstREM (F11.0)(':: DELETE ', A, ' <<<')?('Click SKIP or Enter nr. of diff_map peaks to be ', 'appended for PLUTON [', I3, '] ', A)cp shelxl.res ../pn/s.rescp shelxl.res save.rescp shelxl.lst ../pn/shelxl.lstnew.cifmv new.cif shelxl.cifcp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcf_symmetry_space_group_name_H-M_symmetry_space_group_name_H-M '_symmetry_space_group_name_Hall '_exptl_absorpt_correction_typeABSTABSPMULADELA_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)Run SHELXL/@A@33A5"5"5"5"5"_N"5"5"@A"_N"5"5"5"@"5"5"5"5"5"?"valid.chktm/sg/valid/valid.chkALERTLevel_ALevel_BLevel_CMean 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)`ALAffVAWeight33CARecommendedFlack(20X, F9.0, 11X, F8.0)parameters(34X, I6)BASF(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.resRun ELTREFtm/sg/eltrefB F P SIS CLln -s -f ../s.hkl s.hkls.hklshelxl.hkl(3I4, A)PLAN('BLOC 1 -1 ', A)Fo > 4sig(6X, F8.0)(I1, ',', I3, ',', I1, 1X, A, 2F10.4)(A, I2)cp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcfRun DIRDIF/EXORDtm/sg/shelxl/exord/exord(/, '===>> run exorcise - dirdif08', /)atoms('ATOMS drdf')MOLEHKLcrysin('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.hkl PHASEX > df.log 2> df.logdf.logERRORDRDF.resdrdf.res('TITL ', A, ' - EXORD', /, 'CELL ', F7.5, 6F10.4)('SFAC ', 16(A, 1X))('UNIT ', 2I5,14I4)cp s.res ../../s.res(7X, I2)Run Phaseexorrm -r exor('ERROR in PHASE SOLUTION STAGE ')_""""" "-":"G"T"Run SIR/EXORStm/sg/shelxl/exors/exors(/, '===>> run exorcise - sir', /)sir.frg('C ', 3F10.4)sir.sir(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', /, '%fourier', / 'fragment sir.frg', /, '%continue')ln -s ../../s.hkl s.hklsir.hkl sirsir.outsir.ins('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)('FVAR', A)rm sir.binrm sir.plttm/sg/shelxl/exor/exorln -s -f ../../setup/s.bin s.binln -s -f ../../s.hkl shelxl.hkls.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.insrm s.reses_log:: RVAL(8X, 2F10.3, 2I10)Run PLATON/EXOR6Run SIR2004Run SIR2011Run SIR97RANDOM('fosquare', /, 'refl sir.hkl', /, 'format (3i4, 2f8.0)')RANDOM ('%normal', /, '%invar', /, '%phase', /, 'random', /, 'maxtrial ', I10)(/, '===>> run SIR (structure determination)', ' mode = ', A, ' - maxtr = ', I5, /)(/, '===>> run SIR (structure determination)', ' mode = ', A, /)('%continue')ln -s ../s.hkl s.hklends in errorsir.res('TITL ', A, ' - SIR97')('TITL ', A, ' - SIR2004')('CELL ', F7.5, 6F10.4)sir.pltRun SHELXTln -s -f ../s.hkl shelxt.hklshelxt.ins('TITL ', A, 1X, A, 1X, A, /, 'CELL ', F7.5, 6F10.4)('===>> run SHELXT (structure determination)') shelxt > sjob3.logrm sjob3.logshelxt_a.resRun FLIPPERln -s -f ../s.hkl flip.hklflip.ins('SFAC ', A, 1X, 5F12.5, ' =', /, 8X, 4F12.5, ' =', /, 8X, 5F12.5)('FLIP 5 250 2 AUTO')('===>> run FLIPPER (structure determination)', ' mode = ', 2A, A) flip.ins > sjob3.logflip.resRun 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 shelxd > sjob3.logRun DIRDIF08('CRYSIN DRDF', /, 'TITLE ', /, 'CELL ', 6F10.4, /, 'CELLSD ', 6F10.4, /, 'SPGR ', A)ln -s ../s.hkl drdf.hklrm -f modelrm -f atmodln -s ../../../.model modelmodelatmodNo Model Found. ORBASE run in ASCII Window ORBASE > df.log 2> df.log('TITL ', A, ' - DIRDIF ', /, 'CELL ', F7.5, 6F10.4)Run SHELXS97Run Stripped SHELXS86/TREFln -s -f ../s.hkl shelxs.hklFMAP(A, 2I5)(I9)(A, 1X, A, /, 'OMIT ', I3)('===>> run SHELXS (structure determination)', ' mode = ', 2A, ' OMIT =', I2, A) shelxs > sjob3.logTREF (/, ':: No Data for Fourier', ///)('Q000 1', 3F8.4)('HKLF ', 2F6.2, 9F7.3, /, 'END ', //)(//, 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))(//, I6, ' Subset Reflections and', F8.0, ' Unique TPR for Filter')(/, I6, ' Large E-Values Refined Using', F9.0, ' Unique TPR', /, I6, ' Reflections and', F9.0, ' Unique TPR for R(alpha)')(/, I8, ' Negative Quartets Found,', I5, ' Used')(//, 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)hklf/.patt(4X, I3)tm/sg/setup('SFAC ', 17(1X, A))('UNIT', 2I5, 14I4)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.binlattmkdir 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 > loglatt.trmrm tmln -s 00 tmlatt/latt.parlatt/trmx.lis('0', I1)/000/000Create Transformation Directory # tm = tm.newsym.nsgmv .newsym.nsg tmmv .newsym.res tmmv .newsym.sav tmln -s -f tm/.s.dbf .s.dbfls -ld > .exist 2> .error.errorls:.existrm -f .error/binmkdir 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.hklRelink to NoAbsCorRun 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.logRun 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/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.logCompound = A('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:(A, ' = [', F8.4, '] ', A)rm -r latt('Enter Wavelength [0.71073]: ', A)g5?Cell Data Entry/Verification.compid(/, 'Current Directory ', A, ' Removed')General 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', /).res shelx.ins.ins .hkl shelx.hklShelx-data from ('No HKL data found').fcf shelx.fcf.xxx .cif shelx.cif Create & Init (s-version=Reflection data from Files & Initmkdir hklfln -s /dev/null hklf/shelx.hklo: #<('CELL Record Error')('ZERR Record Error')mv 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])(/, ':: 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%t%%%%%%%Q%%%%?%%%%%%%%%STARTHELENAtm/sg/.newsym.resmv tm/sg/.newsym.res tm/sg/pn/s.restm/sg/.newsym.savmv tm/sg/.newsym.sav tm/sg/pn/newsym.savPHASEEXOR(/, ':: FROM ', A, ' TO ', A)Datareduction program HELENA. SHELX(S/L)-style reflection file is setup.Begin: 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].Specify Molecular Formula (e.g. C10H21Hg1Br2 or a crude approximation C1H2)The 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 defaultAlternatives are the programs SHELXS97 (TREF/PATT), SIR97, SHELXD and ORIENT.The SHELXL function initiates a full-matrix least-squares refinementThe HDIF function will pickup H-atoms from the difference Fourier map(C) 1991-2014 A.L.Spek - Version: 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))('Temp(K)', 8X, I6, 3X, 'Form ', 2I4, 14I3)('a ', F8.4, '(', F6.4, ') Unit ', 2I4, 14I3)('b ', F8.4, '(', F6.4, ') Cont ', 2I4, 14I3)('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)('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)('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)C('Resid. Dens. Extrema:', 2X, 2F6.2, 2X, ' Mean & Max Shift/Err: ', F5.3, F7.3, ' S', F6.2)HJtm/sg/addsym/addsym.nsg(5X, A)('THmin,THmax =', 4F5.1)ff@('Hmin, Hmax =', 4I5, 14X, 3I3)A('Kmin, Kmax =', 4I5, 3X, 'TWIN', 7X, 3I3)('Lmin, Lmax =', 4I5, 14X, 3I3)(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, ')')('Av Abs(E**2-1)', F5.2, 2X, 'PATT TYPE ', A, 2X, 'U =', F6.3)latt/latt.lissh VALIDATION :(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)s[Ov&w&,', F5.2, /, 15X, 'texture { pigment { color ',A, '}', /, 15X, 'finish { finish_all } } }')('ATOM', 2X, I5, 1X, A, 4X, I5, 4X, 3F8.3, 2F6.2)DEF-FILE ACTIVERES=povrayPOVEXE +P +D +A0.3 +W+H+IrasmolRASEXE.ras &309(':: VIEW instruction NOT ALLOWED before', ' ATOM, CELL or ANGSTROM card')XRYRZRAL(':: ATOMS superimposed in this VIEW: VIEW MATRIX ', 'NOT changed')(':: Less than 9 numbers on MATRIX card')MIXOYOZOUNCU(':: Too few direction vector components')LI(':: Less than 2 ATOMS specified')(':: One or both ATOMS unacceptable')PEBI(':: 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')(':: Automatic NOMOVE set because of (partial) disorder')RADIINOMOVTOL(':: 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')('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)')(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)(':: ATOM Name/Type ERROR for: ', A)BODASTAPNOR(':: 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').new('CREATED BY PLATON ', /, 'STRAW COLOR')('LABEL')('VIEW UNIT XROT', F7.0, ' YROT', F7.0, ' ZROT', F7.0)('VIEW INVERT')('PLOT CAL')('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')(4I12)CHDHZOMOUTUNIORI(':: 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)('Multiply Problem with ARU = ', F10.2)(':: 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, ')')311('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)(':: No Substitution: Unsuitable New Label: ', A)('RENAME', 2(1X, A))(':: No Substitution: Unsuitable Old Label: ', A)Rename (NewName/Quit[])(/, 'Rename ', A, ' (NewName/Quit[', A, '])', $).+(*(G&(+(+(G&(G&(G&(G&(G&(G&(+(*(*(*((2A, I2)(':: No Substitution: New Label: ', A, 'for: ', A, 'conflicts with label in list', A) 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')308±(S((&((((((b(0(|(((':: No CELL card given, Angstrom data assumed')(':: New Cell', 3F8.4, 3F7.2)(/'>>> 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 PROBLEM(((,((q((h((((zls -l s.log > lsl.lislsl.lis s.logrm lsl.lisls -l > pwd > (A, ' Resolves to File: ', 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, /)shelxsSHSEXExsshelxdSHDEXExmsir97SIREXEsir2004SIR04EXEsir2011SIR11EXEdirdifDIREXEcqbatchQUESTEXECHECKDEFneditEDITORviPSLASERghostviewPSVIEWERgv --orientation=seascape -seascapePWD('>>> No Usable environment variable value for PWD !!')HOME/s/-F(/, '>>> COMPOUND FILENAME SHOULD BE LOWER CASE !!', /)('UNSUITABLE FILENAME or NAME > 10 CHAR: ', A)NAME > 10 CHARhklf/shelx.hkl_shelx_refln_list_code34568_refln_F_squared_calc_comp1# h,k,l, Fo# h,k,l, 10*FCRYSTALS# h,k,l, Fc-squared_refln_intensity_measCrystalStructure_refln_F_squaredloop_squaredCOMPAREFILE(3F4.0, 2F8.0)9I)J)J)dJ)DJ),J)9I)}J)8J)I)platonplutoncifchks helena stidy flipper ('PLATON-Version=', I10)(' ==== >>> Cannot do -u !!! - CIF not Recognized', /)(' ==== >>> Cannot do -u !!! - no check.def found', /)PLOT ADP COLORCALC SQUEEZETABLE SUPCALC SOLVASYM GENERATECALC GEOM CSDCALC ADDSYM SHELX NOSFASYM AVF VIEWCONTOUR DI TNCONTOUR FO TNCONTOUR SQ TNCONTOUR PT TNCALC GEOM SHELXCALC GEOM RENUM SHELXPOWDER IOBSROTMATPOWDERASYM AVF VALIDASYM VALIDTABL ACCCALC VOIDCALC ADDSYM EQUAL SHELX NOSFCALC 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')(/, ':: Warning: no ATOMS given yet')S)S)-S)> ..... more (Y/N[Y])?HETA(12X, A, 11X, 3F8.0)('Atom ', A, ' - Skipped')CNANISOUADDCRYSTCOMPND(/, ':: PDB Type File Format Assumed (HEADER/CRYST)', /)('W: CIF Data_Record with no Data: Skipped', //, ':: New Data Set ', A, /)TITL stop_R(':: OVERFLOW PROBLEM in RECORD:', /, A, /, A, /, '... etc ...', /, ':: RECORD TRUNCATED to 80 Characters', /)('OVERFLOW', /, A)ANGLETORSICONTACTSHELXL-97APEXSHELXL-20-20CRYSTALSTRUCTUREJANAWINGXLAUEGAMOAGNEUTRONSYNCHROTRONFSQD\, fD'DUMGRDUPABTRICLINICMONOCLINICORTHORHOMBICTRIGONALTETRAGONALHEXAGONALCUBICRHOMBOHEDRALHALL . R('R =', F5.2) *) *!)_))))W) * *) * * * * * *)I))e)) * * * * * * *)u) *)R*L)) * * * * * * * * * * *۸))+) * * * * * * * * * * * * * * *,) ) * *) *S) * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *^) *) * * * * * * * *)) * *) * * * * * * * * * * * * *)))R*R*R*R*R*R*R*R*R* * * * * * * * * * * * * * * *&) * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *))) * * * *) * * * * *v)))) * * * * * * * *S)>)?)) *l)))j)p)) *)D)u)9)) *) ) *u)))a)) *)))!) * * * * * * * * * * * * * * * * * * * *)W) * * * * * * * * * *F)F)R*) * * * * * * * * * * * * * * * * * * * * * * * * * * * * *)d) * *)) * * *) * * * * * *)) * * * * * * * * * * * * * *R*R*R* * * * * * * * * * * * * * * * * * * * * * * * *) * * * * *c))R* * *) * *R)S))g))))-) * * * * * * *) *) * * * * *R*)))) )C)})) * * * * * * * *)) *R* * * * * * * * *) *)&) *c) *R* * * * *) * * * * * * * * * * * * * * * *K)) * * * *) * * * *))) * * * * * * * * * * *R* * * * * * * * * * * *)) * * * * * * * * * * * * * * * * * * * * * * *5)))R*R* * * * * *X) *o) * * *R*R*R*R*R* * * * * * * * *u))R) *) * * * * * * * * * * * * * * *n)) * * *!)u)E)-)-)Q))9)E)])i)A *\ *w * * * * *P*P*P*P*P*P* * * * *P*P* *P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P* *P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P* *P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P* *P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P* * *% *I *m * * * * *P**]*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*l*{**P*P*P***P*P*P**P*P*P*P*P*P*P*P*P*P*Z*i*x**P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P***P**P**P*P*x*x*P*P*P***P****P***P*P**9*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*m**P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P**P****x**P*P*P*P*P*P*P*P*P***9***P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P* *P*P*P*P*P*P*P*P*P*P*P*P*P***P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*P*{**CALC [(8X, F7.0, F8.0, 4X, F4.0, 33X, F7.0, F7.0, 4X, F6.0, 5X, F7.0, 20X, F8.0)(8F8.4)+0.0000P](I)I^2P)P]SHELDRICK+(+ (+SU(FO^2^)(':: Problem with Weight Formula:', /, A))_vrf__pd_('W: Keyword ', A, 'Not in PLATON/CIFDIR')_platon_squeeze_void_content_platon_squeeze_detailsTWIN# SQUEEZE(':: Record Longer than 80 Bytes found,', ' 2048 Bytes Assumed: ', A, ' ...')curlCURLEXExraysoft/update_history_platon.htmlcurl.htmlxraysoft/update_history_platon.html -o curl.html', 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)(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')('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, /)),3F7.4,F7.2,A)('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)('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)('SPGR P1')('SPGR ', 5A)('SCAT', 16(1X, A))('TEMP ', I5)('SFAC ', A, 7F10.5, ' =', /, 7X, 4F10.5, F10.3, 2F10.5)('NEUT')('DISP', 1X, A, 2F10.3, F10.1)('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('-'))('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)(':: 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,']')(/, '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)('REM TRMX', 9F7.3, 1X, A, I3, /, 'REM SPGR ', A)('INORGANIC')('ORGANIC')-.('SET IPR 209', I3, /, 'CALC SHELX ', A, /, 'END')NOSF('UNRESOLVABLE ARU-PROBLEM - SQUEEZE ABORTED')FROMNPPSTEREO RGSTEREO RBSTEREOSTEREO SMONOVIEW UNITUMENU OFFRELINK BACKRELINK FORWARD%CALL ADDSYM PLOTIOSLIEXCLUDE HINCLUDE HEXCLUDE CHINCLUDE CHEXCLUDE DHINCLUDE DHVIEW MINFSADDSYM SHELXIOSWLIANOM 1.5418SOLID STICK VIEW XOADDSYM EQUALSIGLIANOM 0.71073ROD VIEW YOLSLIANOM 0.56086CPK CPK STICK XVIEW ZOSHELXS86SELECTMU 1.5418STRAW NVIEW AFACESHELXS97 TREFSHELXS97 PATTREVERSEMU 0.71073LABEL ONVIEW BFACEDIRDIF PATTYDIRDIF ORIENT('STLM', F10.2, 5X)SIGMAMU 0.56086(10(A, 1X))VIEW CFACEFIT 1 2SIR97SIR2004SET IPR 656 1VIEW INVERTLIST CELLF3DSET IPR 656 2('NTRY', I10)INOEXPANDRR 1('SHELXL ISO', I3, 1X)SET IPR 656 -1('NLOOP', I10)('>> Labels may be moved by ''clicking'' on them', ' (When in LabPosOn-Mode)', //)WRADII BONDSLIST ARU('RCELL ', 3F10.6, 3F9.2, F10.5, A)RR 2('SHELXL ANISO', I3, 1X)SCALRESOLUTIONSET IPR 656 -2('NSOLVE', I10)UNIT ONUNIT OFF('CELL', F9.5, 3F9.4, 3F8.2, F12.2, A)LIST SYMMRR 3PLATON CSD('DELTA', F10.3)ARU RESTORE('ARU NONE ', I5)LABEL ARUUNLABEL ARULIST ATOMSLIST UIJRR 4('PERC', F12.3)GJOIN RADII INTER HBONDSJOIN RADII INTER XBONDSLABEL UNITUNLABEL UNITPLOT POVLIST FLAGSRR 5('SHELXL HATOM', I3, 1X)CONTOUR PT('ZROT ', F10.2)SLOPE('UISO', F10.3)SCATTERARU NONE 1555ARU UNIQUE('PACK RANGE', 6F6.2)LABEL ATOMUNLABEL ATOM('SET WINDOW', F8.2)RR 6('SHELXL WEIGHT', I3, 1X)CONTOUR DFLOGLOGLINEARLABEL OFFPORTRAIT('Coordination Radius =', F6.1, A)RR 7CONTOUR FONUVALSTANDARD('CROTY COLOR', F8.2)ENTRY('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)CALC ADDSYM PART 1CALC ADDSYM PART 2('VIEW CUR ZROT', I5)RESETSET META PSSET META HPGLYASYM VIEWBROWSE PSREDUCED('VIEW CUR YROT', I5)XXROT 10YROT 10ZROT 10CALC ADDSYM ('VIEW CUR XROT', I5)('ENTRY', I6)('TolA =', F6.2, ', TolM =', F6.2, A)PLATON ADDSYMPLATON SOLVBROWSE LPSBOX OFFBOX ONOMIT OUTSIDE -0.1 1.1 -0.1 1.1 -0.1 1.1OMIT OUTSIDE 0SET REVERSEBROWSE LISCONTINUEPLOT PDBRENUMUPDOWNCONVERGENOEPSU,,~,,,9!,]),1,7,?,)H,?Q,W,k_,Th,m,t,|,h,P,5,,,,ܶ,i,l,, ,',C,_,{,,,,?,[,w,l,l,x,,,/,K,g,,,,,l,E,x,l,,,l,,*,@,V,,,,,,,G,`,,,,( ,^ , ,, ,, ,i ,i , , ,M ,_,,,3,v,,,,/,Y,o,,,,,,u,,,,,F,,, ,,M,f,, ,",^,w,,,,,,,,1,,f,,,,*!,,',[,',,,,,;,h,,,*!,,*!,.,,,*!,(,P,s,*!,) ,8 ,p ,*!,*!,*!, , , ,!,N),R!,u!,_",",#,#,#,_",#,$,1$,q$,N),N),$,$,&,2',N),K',Z',',N),n(,}(,(,N),N),N),N), ),"),8),1,v),),P+,),s+,+,+,+,+,',,],,1,1,,,,,,,@/,/,/,/,0,0,1,0,0,21,1,1,\1,1,1,1,1,7,1,1,2,1,2,3,*3,2,M3,p3,3,7,7,3,4,4,K6,6,7,7,7,6,7,7,(7,7,7,7,h7,7,7,7,7,?,7,7,8,7,I9,b9,v9,9,9,:,:,?,?,:,;,2;,=,R=,H>,?,?,u>,>,>,>,?,?,?,)?,?,?,?,?,H,?,A,lB,A,C,2C,FC,|C,C,C,D,KD,H,H,zD,D,yF,F,F,H,H,,G,YG,wG,G,G,H,H,H,0Q,BH,I,0J,J,J,J,J,K,1K,MK,K,K,0Q,K,0Q,L,*M,M,M,0Q,0Q,M,N,O,'O,mO,0Q,0Q,O,O,P,W,XQ,Q,oR,R,R,8S,VS,S,S,S,UT,T,W,T,T,U,*U,U, V,W,W,7V,W,eV,V,W,W,W,V,W,/W,\_,X, Y,9Y,\Y,Y,Y,Y,Z,EZ,^Z,\,|\,\_,\_,\,\,\,],\_,\_,\_,],\_,#^,5^,\_,\_,\_,m^,^,^,Eh,_,_, `,T`,`,`,a,a,;a,c,d,,e,Eh,Ye,e,e,e,e,Eh,Eh,Eh,f,Eh,f,f,Eh,Eh,Eh,'g,Mg,zg,m,mh,h,h,i,h,h,i,7j,Pj,j,j, k,m,m,8k,Qk,tk,k,m,m,m,k,m,l,m,m,m,m,m,l,l,t,m,&n,bn,o,t,t,o,o,%p,ap,p,p,t,q,1q,Jq,mq,*r,Cr,t,t,pr,t,fs,s,t,t,t,s,t,s,t,t,t,v|,u,Pu,Tw,x,v|,v|,,i,>,>,>,>,>,,S,i,y,, ,,,>,O,h,|,>,,>,ێ,,9,>,,,>,>,>,*,,N,,,,,,ْ,,N,,,N,,,,Ȕ,ܕ,,1,,@,,,,,H,,,,a,,,,u,,,,,,,,),j,,,,,,,, ,,[,t,,,ǝ,,[,ܞ, ,,,,Ÿ,֠,~, ,v,,v,v,v,Q,t,,Ŧ,,,V,~,~,,,,7,~,P,,~,,,H,~,~,^,~,,Ͷ,,,%,,,,1,s,,Z,,,+,b,Ͷ,,,,M,Ͷ,f,,Ͷ,,ٵ,,Ͷ,*,M,m,,Ͷ,,Z,,,m,,,,,,¹,{,Z,i,,Z,Z,B,[,t,,ɽ,,/,Z,k,,Ѿ,Z,,7,,$,=,,,,,\,\,\,\,\,\,,,,,,,Y,,,z,z,z,,,,,,,,,,,1,G,],s,,('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', /)('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.')(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)('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)('IM = ', I10)('NG = ', I10)(/, 'NOTE: Atoms preceded by > * or < indicate ', 'disordered positions (SOF : < 50%, 50%, > 50%)', /)(/, '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) 01 (':: 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')('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, /)(/, '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)(':: 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-Network ', ': Det =', I2)(':: Base Vectors: ', 3(I5, ' : ', 3I3, ' , '))(':: Resd', I3, ' - Infinite (Type', I1, ') 3D-Framework' , ' :: Det =', I2, ', Base Vectors: ', 3(' #', I1, ' =[', 3I3, '], '))(/, ':: Maximum number of Polymeric Residues Exceeded')(':: ARU-Pack Problem :', 2F10.2, 4F5.0,/, ':: IPR(210) Reset to ZERO i.e. no SQUEEZE etc.')('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')('Input Atoms Moved')('Donor --- H....Acceptor [ ARU ]', 6X, 'D - H', 6X, 'H...A', 6X, 'D...A', 2X, 'D - H...A'),F7.1,'(',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)', /)(/, '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)"('HBON ', 3(A, ' '), 4F8.4, ' = ', /, 5X, 2F10.4, 2F10.2, F12.0)('HBON ', A, '[', F8.2, ']', 3F7.4, 1X, A, '[', F8.2, ']', 3F7.4)(//, '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).')4X,(':: No Metal-Metal Distances within ', F5.1, ' Ang. for ', A)('Analysis of the Coordination Geometry')('Distance Scan for Element ', A)('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)LU2 - 78(/, 'Angles (Degrees) At1...V...At2 with Vertex V = ', A, /, 132('-'))(/, '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)')(//, '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, 3X, '::: 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))(/, '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').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)(A, /, 132('='), /)('van der Waals (or ion) Radii used in the Analysis', /, 80('='), /, 16(3X, A))(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.(':: 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('-'))(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).slv &(/, 'Problem, IPR(210) set to zero')VOID Array too small; raise NVD for larger versionBond Overflow: NBOND .GE. NP23('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('-'))303('NONB ', 2(A, 2X), 2F8.4)(I1, 1X)(I2, 1X)(I3, 1X)(':: MAXPATH = ', I4, ' EXCEEDED')B( ':: 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')PLAEXEshelxlSHLEXExlshelxtSHTEXExtfirefoxNETEXE#*********1111111_029_050_091_195_196_910_911_920_921_950_951_952_971_972_975_976P7P7P7P7P7P7P7P7P7P7P7P7P7P7P7P7P7P733 P7P7 P7P7 P7P7 P7P7 P7P7P7P7P7P7N NO 4 4TR7TR7XR7XR733RADUIJV(4V(4,4,4,4,4t,4t,4,4,4|4|4v4v4y4y4R7R744 ,4,4 R7R7 BEES7S7 4 444INVXR XROYR YROZROS7S766S7S7T7T7T7T7T7T7y6y6 T7 T744Y(4Y(4/'4/'4ACCLOCNHASUPT7T7o5o5T7T7U7U766U7U7H 6 6U7U74466C V7V7U7U76565ADP ALONCOLOENVEHATOHETELABELSPLMARGNET NEWMNOHANOLANOPAOCTAPAREPLUTPOLYRESDRINGSTERTAPETME \V7\V7`V7`V7dV7dV7^5^5hV7hV7lV7lV7pV7pV7tV7tV7xV7xV7 |V7|V7 b5b5 h6h6 V7V7 V7V7V7V7V7V7V7V7V7V7V7V7m5m5?6?6V7V7V7V7V7V7V7V7V7V7V7V7V7V7XR XROTYR YROTZR ZROT44 4 4Y7Y7Y7Y7 Y7 Y7Y7Y7Y7Y7Y7Y7ANGLSET TORSY7Y7h@4h@4w4w4 4 4Y7Y7Y7Y7ARU ATOM ATOMSFLAG UIJ lZ7lZ7qZ7qZ7vZ7vZ7{Z7{Z7e|6e|6Z7Z7D-H D-H.D..AH..AY7Y7+4+455[7[7[7[7 [7 [7$[7$[7Y7Y7AgCoCrEuFeIrMnNiPdPtRuSbTiV [7[7[7[7[7[7[7[7[7[7[7[7\7\744\7\744 \7\7 \7\7 \7\7 \7 \7 \7 \7\7\7ELD EQUAEXACPARTSHEL`]7`]7d]7d]7h]7h]75566l]7l]733p]7p]7! 4^74^74433AVF EXPANDGENERALIST THM VALID VIEW ZONEH ZONEK ZONEL |^7|^7^7^7 4 4^7^7^7^7^7^7^7^7^7^7^7^7^7^7 ^7^7 CALC CROTXCROTYCROTZDELF END EXIT FACE GRID MU MUR NEXT PLOT XROT YROT ZROT _7_7_7_7_7_7_7_7_7_7_7_7_7_7_7_7_7_7_7_7 _7_7 _7_7 _7_7 _7_7 _7_7_7_7L0MAL1MAMU RADITMAXTMIN44 4 4@a7@a7Da7Da7Ha7Ha7S 5S 5La7La7Pa7Pa7Ta7Ta7 ****EPS Q (b7(b744,b7,b7 4 4330b70b7u*4u*4TN(4(4 z6 z6q(4q(4J$6J$666 z6 z6l$6l$6[$6[$6b7b7 CL CPSD DI DOWEXIFO FS PLAPLOPT QUISQ U UP c7c7~+4~+4c7c7c7c7c7c7c7c733c7c766c7c7 c7c7 ,4,4 44 c7c7 c7c7c7c7c7c72'42'4[5[5c7c7c7c7c7c7S7S7T7T7T7T7T7T766 T7 T7|4|4v4v4y4y444END EXIT FROM NPP NUVAL NUVALUSET SIGMA SLOPE WGHT pf7pf7vf7vf7|f7|f7f7f7f7f7f7f766f7f7f7f7 f7f7 66 f7f7 RESO4^74^7 4 4S 5S 5g7g7Y7Y7%6%655IOSLIOSWLINELOGLNPP SCATSIGLSTANVARI4^74^744 4 4h7h7h7h7h7h7h7h7f6f6h7h733 h7h7 [5[5 h7h7 h7h7 h7h7 4 433F4132 Fdd2 I-42d I41 I4122 I41cd I41md (j7(j7.j7.j74j74j7:j7:j7@j7@j7Fj7Fj7Lj7Lj7CONFHTABMERG44>6>6+4+4)6)6j7j7443535#Q6#Q6$ 5$ 5( 5( 5 j7j7 8484 j7j7 55 ?6?6.:6.:66666%6%6Q76Q76FSUMINORORGASIR SIR2SIR9 5 566336666l7l7( 5( 5l7l7Ha7Ha7l7l7 &5&5 Y7Y7 r 5r 5 p]7p]7 l7l7l7l7l7l76666v 5v 5Q76Q76CELL EXOR FORMULHDIF HFIX SPGR TRMX Z q5q5?6?6dn7dn7x6x66666vf7vf7jn7jn7pn7pn7vn7vn7 h6h6 |n7|n7 44 J6J6 r6r6K4K4b6b666#6#666n7n7n7n7^7^7n7n7ARU HFI LAB LABLOMI REN RENA4^74^7p7p744 4 4p7p7&4&4p7p7p7p7p7p7 55 33 p7p7 p7p7 }*4}*4FULNOPNUM 6 6V(4V(4,4,4q7q7,4,444q7q7q7q744 Y(4Y(4 y4y4 66 REDU4^74^744 4 4h7h7h7h7h7h733r7r7h7h7h7h7 ANCYEMNUs7s7s7s7s7s7V6V65544Q6Q6s7s766w(4w(4 66 Dyo:'7B?z@FOGBB}B#tI/}?y@33>)\>#t`#t@ff>@?L>>fff?@@zD A>?@4CyD333?Bff??BCB??B̌?333@BBR@p? ף; ף< BB=?PG$tI?OG D #<`D@@8>L=L?AOALCApAPL5?KJ̽?HB@zCff&? Bff?33?@ @4BpB}&\?z?@A> #>CAA#tI?׳?Bq=?u?&?R^?{?Q??\?H???Q?<F@f3C #G?Ѹw+2?PǦD<AA`AAC?3 ?@G?r?^?. ̼@?33?z AzpA4DDDDI@CP= ?ffAB33CB`;*CH>75>ffoA>L>p}?@?;>*>`jHEr1?o;o)\=b?Hz?0A|BB ? ף<KKHC>33AX?o:B]@AfffAKϕN>yzA#0ܛ?D@~Z! @x&!a@(\B7@@@y&1?]wb @7ܘ@bBW"?]x}??mR @moB@L!u?SUh ?@?4 ?u=\> ף=ff@33@o;Bp@B)\Ab>i|@aDM=D?l%@;?=̽(knN>?Y@г?$]?7.BFFPCOGL<@E33= B{8 #;UUU?hA.eB ?5<?33?\yDOGyD@@>N}a+z8?AA(>=̌MbP?33@BD33@B}A< ף>BQ=ff@,@33S@y@33@ff@@@@A33 ABӛ>ư>Hz>Hz@Cl?+?{Gz?& .>h㈵rZ| ?iUMu>h㈵>Q?.@~jth??tE)!XU?sVU?@G ?1ZGU?@@$tɚ #:+?*?>|Io*?fff@ C>B)\?(? &?CQ??}&X94<B #=@C>?@T?Q?*? ?ڬ*?h*>&SU?`??5??I@Qx? ׃?BBAA?C CLB5<CCC(k)\>9<PAAaEA33CA L4<ŧ6MUBCffAdADAI?.eB-?ff@@ >A?̜ABAJ ?EIA@A%?[ɟ-<>E?)\?BBaDKByD@x׾LHCyDaAu<A.BABA@ A33A)A8AffFATA33cADBtBF\B$Bŏ=BBBm[?w<4CC̬?\?C C\Q9p=?33@AAffA33@@ffAHAxA~>*?@,BAG?ABBffF@ Y??q= ?GUU@??@׳]?t?BffBc}B:8-f?.?nÞS?@%ڡ?xV4?he99KH9{?ZGQ8?Ga>ff6@ffV@0@)@w?333>CI/? ?.eBRj?fB>?FxB4genrl.f('Sample Size =', I10)('CC =', F10.4)('Est. Intercept =', F10.4)('Est. Slope =', F10.4)(5(9X, F16.3))(F15.3)(A)('Argument outside 0 to 1 range')('The hypergeometric series is divergent')('Warning! check the accuracy')GEN033 exceeding maximum iterations.IN RANDOM- CELL VOLUME COMPLEX!!50 CYCLES OF JACOBI ROTATIONS SHOULD NEVER BE NECESSARY.P(I2)(I3) - 0.0000 0.0000- 0 1.0000 1.0000- 1-1.0000 -1.0000- -1(/, '** ^C Ignored - s[default]', $)EXTITITL=EOF ?,+ #<('%!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')('W: ENDFILE PROBLEM FOR UNIT ', I5)('W: REWIND PROBLEM FOR UNIT ', I5)()(A, $)(/, A, $)(/, 'STOP: ', A, /)UNKNOWNDELETE('** Problem with REWIND on UNIT', I4)(' Too few points, funct=y(1)')PATH`@`A@@?> BB??o:B >z7?r1?'7?ư>@-DT! @?u<7~ox?V瞯?9B.?$@eTUUUU?AApq?|YY?UUUUUU^^^^^^?\>H>w?w5<B75??=.-DT!@}&35`P= A`P #<3½|@GHCICY@@@@ BA@@@|BBpAA`AAgCCBBA0AACDCCCBBPAE;FED2D@zDCBABA`BL>Bo:.eB_p0w+2̽r??@p@>A@RBCgAA@>@BBRAC@lCXD@CADlElF@Dl"FsGTUU@IBBXBA>C DXC/El"DF/FlDGGHGpwIpIpwK @@ A?BC@lD@lEA@-B @;C@lBČD@BEl"EFHEI?PERT! @t =-1-1)sgsm.f(I3):1R [] SAVESYMMUNKNOWN(9F5.2, 3F10.5)DELETE(/, ':: Error in SYMM line syntax !!, ', /, ':: Line ignored: ', A, /)\2k2}2܄2܄22܄2܄22܄2܄2܄2܄2܄2܄2P2܄2„2(':: 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, /)) /P22222Y2W22222 222m2|2222.2{2222222222222K2222222222222222222;2v22֚22::1 :2 :3 :A :B :C :N ('SPGR ', A, '.', A, 61X) (I5)(//, ':: Space Group Symbol not Known ', //, ':: No GENERATORS for this non-standard Space Group ', A, ' available ...', //, ':: Please supply generators explicitly with LATT/SYMM', ' instructions.', /)(':: Origin shift not compatible with inversion on 0,0,0')(':: Cannot Transform Lattice: ', A)(/, 'E: SYMM TRANSLATION n/a:', 3F8.3)/(':: Unknown LATTICE Type:', 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.')('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', /)- -(F7.5)2(I4, 5X, A)('Error at Label 20 in routine SGSM/SG11');(/, '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 <<====')(A)(' - 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))1#?223232H2q2222222233'33@3i333833,3P3HALLLATTSPGRSYMM77777777@A #< A?= ף;B?Cfff?Aggip.f(/, ':: 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.', /)ON OFF (':: UNKNOWN DRIVER REQUEST (IGNORED)! :', A, A)(':: UNKNOWN MEDIUM REQUEST (IGNORED)! :', I3, A)PDELETE(/, ':: Meta-Plotfile on File ', A, '.', A, /, 26X, I6, ' Vector(s),', I6, ' Plot(s)')(/, 'Current Graphics Settings: Online Display >> ', A, '; DISPLAY ', ' CODE = ', A)('===(See HELP GRAPHICS)===: Meta File >> ', A, '; META FILE CODE = ', A, /)('>> LU98-NOT OPEN YET !!')(6(2I5, 1X, A1))(I3, ' w s n')('PU;PA',I5,',',I5,';')('PD;PA',I5,',',I5,';')(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,';')(A)(/, ':: PLOTTING INTERRUPTED!!', /)(6(2I5,1X,A1))(I3,' w s p')('PU;SP 0;'/'AF;')('Should META-file remain opened for this plot?', '(A/Y/N[Y])', $) .UNKNOWN('%!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,';')('%%Pages:', I5, /, '%%EOF')(/, ':: Meta-plotfile on File ', A, '.', A, /, ':: # Plot(s) =', I5, ', # Vector(s) =', I8, /)?yzD?o:6<@@ #> WORKING 1Error: Unknown function call in xwin_ : IND= %d Xwin: color %s not in database Could not even find suitable replacement color! 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(Opt. Excl. Atoms from SF-Calc)SGRDTUPCIF Construction/Syntax Error, Inconsistent or Missing Data. Indicator that the Structure Model may be Wrong or Deficient.Indicator that the Structure Quality may be Low. Improvement, Methodology, Query or Suggestion. Informative Message, Check. A = Most Likely a Serious Problem - Resolve or Explain B = A Potentially Serious Problem - Consider Carefully C = Check. Ensure it is Not caused by an Omission or OversightG = General Info/Check that it is not Something Unexpected Create Data_RedSetup PhaseDetRefine Finish Isotropic Aniso Hatoms Weight_Refshelxs86 shelxs97 sir97 sir2004 dirdif08 shelxd shelxt sir2011 ORTEP 1PLUTON 2Contents 3Style 4View 5GeomTy 6Aux 7ORT_SP1 8ORT_SP2 9PLATON 10PLA-SP1 11PLA-SP2 12GEOM 13ASYM 14HELENA 15ABSCOR 16SYSTEM-S 17S-SUB 18S-SHXL 19LEPAGE 20POWDER 21Contour 22CON-Sup 23SOLV 24TwinRoMt 25ADDSYM 26S/EXOR 27RDF 28BIJVOET 29POLYHN 30Flipper 31ANALoVAR 32AnomDisp 33FCF-Comp 34 Incl-HAtomsBWC Res ARUSolid-StyleRod -StyleCPK +StickStraw-StyleDeleteAtomsRenameAtomsMoveLabel Label -Hat+LabelSize >UnitCellBoxResd012.. H-Bonds-X PackRange Stereo OptsCRotY >> <<-RotZ+>> <<-RotY+>> <<-RotX+>> ViewOptionsDecoration Met Pov Ras EndNoDisorder NoMove Stick-StyleAtomSort Organic Round ParenthesesListRadii Mono HFIX ANISCell DimensOptionMenusProbabilityRaster3D Hetero El.sEnvelope ElOctant El.sViewMin EPS-File StyleA BwcStyle ToMainMenu DisplayTextENTRY-LIST NewText NewText MoveText PLUTON EndTextSize Distance Angle Torsion GeomCalc Reset EndSelPattern Bonds Fo-Fc-Map Fo-Map Color SQUEEZE-MapZoomCenter NextRing Zoom DeleteText NextPlane ViewUnit ViewMin ViewXO ViewYO ViewZO ListCell ListSymm ListAtoms ListBonds ListTypes ListLines ListARU ViewAFace ViewBFace ViewCFace ViewInvert ViewLine ViewPerp ViewBisect LabelARU Auto-Plot LabelCell OmitOutsideLabelAtom Resolution>InclZombie CalcCoordn LablFullNumDisAnglTorsJoinDashDetInclude RR1Include RR2Include RR3Include RR4Include RR5Include RR6Include RR7Include RR8Include RR9NFTPercImplJoin-ExpandFITbyCLICK LsplDistEndExcludeARU Def-Cntr-LvOmitFromSFCMaxRingSizeSHELXL-CGLSSHELXL-LS Anis AllLabel-AliasOvrlpSHADOWX-LineWidthTwo-Ax-CritSub/SupCellXR YR ZR D-H..H-A CalcAbsCorrReflListingLstCellSymmPrev NextLstAtomsUijLineWidth ScaleDegreeLstFlagRadiRemoveTree CSD-Search R-PLUTO AutoRenum InclDisContNoSubCell TMA-Hincl (UAE)WLSPL AltLablPackDebugOutputSetWindSizeMenuOff LabelCg DefineToEndObsCalcDeltNrLinesNormNrLinesToMeLstRadBondsPerspectiveStepSize Max2Axis LstARU RCelReverse-B&WTola ADP-PLOT Tolm Uiso Ohashi-Vol Show-Mol Void0123...DotsContourMinDistCritLtReferenceCoordRadDefUnitFill ColorType UnitSymPackAutoEXTIrefRoundCell DspTwinMat1DspTwinMat2DspTwinMat3DspTwinMat4HKLF5-GenerMerg 4 InputLambdaLsplWithEndPovrayStyleADDSYM-PLOTADDSYM-SHX ADDSYMExactNonFitPerc TolMetric TolRotAxis TolInvers TolTransl DeltaI/SigIDeltaTheta NRefSelMin HKLF5-CritIMinQPeakHgtMinQPeakDisQ-Peak-InclKeyInstructListDetailsADDSYMElmntDisplAllLabHorVerRatioPovrayResolEPS-TwinLatFullListingADDSYMEqualTwinRotMat HKLF5-CritTMaxIndexUVWKeepMon-I-nDispl-d-valDispl-ThetaSelectTMat1SelectTMat2SelectTMat3SelectTMat4Normalize RDF-radius RDFwidthParEPS-TwinLawRacemicTwinPNG Fourier3D Nr-SectionsNr+SectionsSigmaCriterExclDisOperAngle2LinesDefineCgEndUisoMax CremerPopleMaxNumRingsZone-H,K,L NpeakFmap BondValenceApplySlope Polyhedra PolyShade FCF-Calc InclAtoms ResdSort VoidAxes SirWindow ListRefl PLATON EXOR UisoHRadiusExclude H PDF-ListingConverged IcalFromCIFIcalFromFCFInc H CH DHOutlierCritNU-Value Gaussian LabelHetAtsContinue NPP-BijvoetInclWghtParNorProbPlotScatterPlotLogLog-PlotLinear-Plots.u.-Bar HKL-DisplayNoExpand Show Ntry Nloop Nsolve Delta Perc Uiso Structure PageHeader AnomDispPltMuPlot Anom-CuKa Anom-MoKa Anom-AgKa Mu-CuKa Mu-MoKa Mu-AgKa Incl C-H..XGenerRandomTPP-BijvoetStudent-T Displ-q-ValCPI-File ReducedCellI/s-log(I) I/sw-log(I)VarAnalysisParsonsDiffBijvoetDiffBtDiff-Th BtDiff-Fc2 BtDifSig-ThBtDifSigFc2s(I)-log(I)log(s)-logIADDSYMPart#NoMolFitInv --LNANTRAKAEHL TITLMESSREM ANGSROUNFIT LSPLRINGNOMOPSIDDOACLINEENDSPLOTYES NO CALCEND INCLEXCLSTOPHELPSAVEUIJ SUIJU ATOMLISTCELLCESDSYMMSPGRLATTDISTANGLTORSHBONBIJ SBIJB TRNSFVARPAREQUITSET AFIXSFACUNITWGHTVIEWBOX EXITBONDZERRGEOML FMAPINFOTABLRADIBLOCMENUOMITGRIDDFIXJOINDETADEFIHKLFRADNTRMXPARTINORORGARTABSIMUENTRELLIORMAEXTISETUEXORABSGFACEABSTABSXLEPAASYMABSPABSSCONTRESTVALIEXPTPLUTMOLEPLANTWINSPECMERGSUMPRESISHELMORETIMECGLSACTADAMPDISPSLIMSIZEEQIVEXYZEADPBONDFREEBINDSAMECONFMPLAFLATCHIVDELUISORSADIANISCONNHFIXLAUEBUMPTEMPDEFSABSCSWATEMPILAMIHOPEDMATSKIPWPDBBASFMOVEFRAGFENDHALLHTABMULAHKLTXTALHINCHEXCFILERENASYSTDELREXP1ARU VARIFCF2PORTPOWDFSUMSCALCRYSROTMCAVISHXADELECOLORESESCATSTIDBIJVFLIPSTRUFROMSTRACELACELBCSUACSUBCIF2NOEXRESDANOMMU XTPLABINANSCANSRNEUTPRIGRIGUSTIRTWSTWIGLXNPDHYBRBYPA GEOMTMA INTRINTENOTMNOANNOTONOLSNOSTNORINOBONOMONOSYNOBPEWLSTOLACOORMETAAWLSHBONUWLSSHELOMEG SPF FIVEALL TOLPTOLRNOTHVOIDPROBPSTELISTEXPADISTTOLEMISSSOLVTOLMNODIBONDANGLTORSCSD SQUESAR FCF DIFANEWSNOCHPDB HINCNONSNONAMAXDWLSPFCALADDSDELANOSODISOGENEEXPEMAXRMOLSRENUPLOTRDF GRIDF3D NOSFCYCLDIFFICHX SPF RES CIF PDB C3D H C O N ClS BrP I CuNiAcAgAlAmArAsAtAuB BaBeBiBkCaCdCeCfCmCoCrCsD DyErEsEuF FeFmFrGaGdGeHeHfHgHoInIrK KrLaLiLuLrMdMgMnMoNaNbNdNeNoNpOsPaPbPdPmPoPrPtPuRaRbReRhRnRuSbScSeSiSmSnSrTaTbTcTeThTiTlTmU V W XeY YbZnZrRsCgZaZbZcOwQ X HwZ OrOaObOc?ӗ999?ٿgJQ0:_ۿ?R>'张p X @tVZ `?;<=>86ERueQee|zZcafegdfyzyz ]d Re ]d /Rd*#] Re 1  /Rd /Rd /Rwk&#](d \ Q wwSd O?!, "e"!S]h!9 Hb V  ''% =7(C t%N& d,   $q #w':!Y$~F"!%%(')\A( %& 5%"&  5%x  c;%"l W ;0246Ed :BD# ];%$&(69X.6DQ;<b_a_Z\^ `c;%0Vka_NPRTW;GHIJKSTUVWXY c;%;<=>?GHIJKLMW ;789:PQRLMNO 1c;%+,-.PQRLMNO1W ; DA[FE1 !`1;%8OFE1 !T%;0246Ed#eV%')* 5$&(69X#YJ'(5@|D _R"054p8 SR $5% |eNOs>?@A1;%pYNOg>?4A%;W  ^fl#r!;c~ RZ`#f!;tMjY  s[;hAz^MO ;bfCF@5fCF4 5mnolpz{}ghabct`dz{qzg h~~$p~hxvwy{|du~ h%J%J>?A>?A.'U ne"ab e(~(~/oNO,#oBC ,%?>Aerstyuvwx= ji{gh%325qfghmuvwx1ji gh%[\Zj%[\Zj IJKm&$ \ @, IJK aP 4 ,<:L;HW)*+,G_vdgXPQRS=K-<:L;<W G_wbcgLDEFG=K-56789MBIC42356789A6IC423TUV,HUV ,vy]~gz,wsy][n{yx,@hi k]4\]_Q }u{}u,x,, ,,,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 ??????????????????????????*?>>*>>>?????????????????????@???@???@@???@??????@??????@@???@@???@@?@??????@????@????@?????@???@???@@????@??@????@@??@???@???@@@@??@???@@@??@?????@@@???@@@??@@???@?@@?@?@??@??@@@?@????@???@???@@???@@???@?@@?@????@?@??@?@@????@@????????@@@@???@@@??????@@??????@@@@?@?@?@@@??@@?@?@??@@???@???????????????????????????;>???;>???;>;>;>*;>?;>;*?;>?;;>?*?;>;>;>?*?;?;>;>*;>?;>;*?;>;>;>;;*?;>*?;>;*;>;>;;*??;>;*?;>*?;>;>;>;*?;>*;;>;>*?*;>>???>???>>@??>??>?@?>????@>??>>??>?????????????>>?>???????>???>>?@?@?@?>>>@?@??>??>>??@@?>>????@?>@>>?>??>>??????>>?????>?>?????????????????????????@??@?@@?@@@??????????????????? @?@ @ A AAHBB@zA Bz'B=B33PB\`BHnB\{BpBB <=>?@AbY??g5??CuKaGaKaMoKaAgKaHKL:H+K=2N CHKL:H+L=2N BHKL:K+L=2N AHKL:H+K+L=2N IHKL:-H+K+L=3N oRHKL:H-K+L=3N rR0KL:K=2N bx0KL:L=2N cx0KL:K+L=2N nxH0L:H=2N ayH0L:L=2N cyH0L:H+L=2N nyHK0:H=2N azHK0:K=2N bzHK0:H+K=2N nzH00:H=2N 21x0K0:K=2N 21y00L:L=2N 21z0KL:K+L=4N dxH0L:H+L=4N dyHK0:H+K=4N dzH00:H=4N 41x0K0:K=4N 41y00L:L=4N 41zHHL:L=2N cxyHHL:H=2N HHL:H+L=2N HHL:2H+L=4N H-HL:H+L=3N H-HL:-H+L=3N 00L:L=6N 61zHH0:H=2N H-HL:L=2N HHL:L=3N H-2HL:L=2N -2HHL:L=2N H-2HL:L=3N -2HHL:L=3N 00L:L=3N 31zH-HL:H=2N HKL:H=2N 2XHKL:K=2N 2YHKL:L=2N 2ZHKL:H=3N 3XHKL:K=3N 3YHKL:L=3N 3Z-HKL, H-KL=3NtwR-HKL:K2,KL4P2tw2-HKL:H2,HL4P2tw2-HKL:H2,HK4P2tw2HKL:H+2L=3N -1 2/m mmm 4/m4/mmm -3 -3m1 -31m 6/m6/mmm m-3 m-3m ABC BA-C CAB -CBA BCA A-CB C-BA A-B-NPlutonAutoOrtep-PlotNewmanPlotRing-PlotsPlane-PlotPolyhedra ContourDifContour-FoAutoMolFithkl2PowderSimPowderPRadDistFunPatterson ShelxtPlotPlutONativCalc All Calc IntraCalc InterCalc CoordCalc MetalCalc Geom Calc HbondCalc TMA l.s.-PlaneDihedAngleAngleLinesAngLsplLinCremerPoplBondValencHfix - resCalc Solv Calc K.P.ISqueeze Hybrid CalcFCFsqdContoursqdSolv F3D Solv Plot CavityPlot FLIP MENU Flip Show Flip Patt Flipper 25Structure?Addsym Addsym-EQLAddsym-EXTAddsym-PLTAddsym-SHXNewsym Nonsym LePage DelRed Molsym SPGRfromEXAsym ASYMaverFRLePageTwinTwinRotMatMULscanABSABSPsiScanABSTompa ABSGauss ABSXtal ABSSphere ShxAbs AnomDisValAnomDisPltMuPlot XtlPlanAglXtal HabitValidationAsym-View FCF-Valid DifFourierANALofVAR ByvoetPairAsym-ExpctAsym-ValidSupplMaterExpect-hklCSD-Cell CSD-Quest StructTidyStrainAnallocCIF-accSystem-S fcf2hkl Expand2P1 FCF-Gener HKL-Gener HKL-TransfExor-Res Anis-Res Rename-RESAuto-RenumCreate-spfCreate-resCreate-cifCreate-pdbcif2shelxl_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 _atom_site_label_component_6 _atom_site_occupancy _atom_site_refinement_flags _atom_site_restraints _atom_site_symmetry_multiplicity _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_U_iso_or_equiv _atom_site_Wyckoff_symbol _atom_sites_Cartn_tran_matrix_11 _atom_sites_Cartn_tran_matrix_12 _atom_sites_Cartn_tran_matrix_13 _atom_sites_Cartn_tran_matrix_21 _atom_sites_Cartn_tran_matrix_22 _atom_sites_Cartn_tran_matrix_23 _atom_sites_Cartn_tran_matrix_31 _atom_sites_Cartn_tran_matrix_32 _atom_sites_Cartn_tran_matrix_33 _atom_sites_Cartn_transform_axes _atom_sites_solution_primary _atom_sites_solution_secondary _atom_sites_solution_hydrogens _atom_type_analytical_mass_% _atom_type_description _atom_type_number_in_cell _atom_type_oxidation_number _atom_type_radius_bond _atom_type_radius_contact _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_real _atom_type_scat_source _atom_type_scat_versus_stol_list _atom_type_symbol _audit_creation_date _audit_creation_method _audit_update_record _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _cell_formula_units_Z _cell_length_a _cell_length_b _cell_length_c _cell_measurement_pressure _cell_measurement_radiation _cell_measurement_refln_index_h _cell_measurement_refln_index_k _cell_measurement_refln_index_l _cell_measurement_refln_theta _cell_measurement_reflns_used _cell_measurement_temperature _cell_measurement_theta_max _cell_measurement_theta_min _cell_measurement_wavelength _cell_special_details _cell_volume _chemical_compound_source _chemical_conn_atom_charge _chemical_conn_atom_display_x _chemical_conn_atom_display_y _chemical_conn_atom_NCA _chemical_conn_atom_NH _chem_conn_atom_number _chemical_conn_atom_type_symbol _chemical_conn_bond_atom_1 _chemical_conn_bond_atom_2 _chemical_conn_bond_type _chemical_formula_appendix _chemical_formula_analytical _chemical_formula_moiety _chemical_formula_structural _chemical_formula_sum _chemical_formula_weight _chemical_formula_weight_meas _chemical_melting_point _chemical_name_common _chemical_name_mineral _chemical_name_structure_type _chemical_name_systematic _computing_cell_refinement _computing_data_collection _computing_data_reduction _computing_molecular_graphics _computing_publication_material _computing_structure_refinement _computing_structure_solution _database_code_CAS _database_code_CSD _database_code_ICSD _database_code_MDF _database_code_NBS _database_code_PDF _database_journal_ASTM _database_journal_CSD _diffrn_ambient_pressure _diffrn_ambient_temperature _diffrn_attenuator_code _diffrn_attenuator_scale _diffrn_measurement_device _diffrn_measurement_method _diffrn_orient_matrix_type _diffrn_orient_matrix_UB_11 _diffrn_orient_matrix_UB_12 _diffrn_orient_matrix_UB_13 _diffrn_orient_matrix_UB_21 _diffrn_orient_matrix_UB_22 _diffrn_orient_matrix_UB_23 _diffrn_orient_matrix_UB_31 _diffrn_orient_matrix_UB_32 _diffrn_orient_matrix_UB_33 _diffrn_orient_refln_angle_chi _diffrn_orient_refln_angle_kappa _diffrn_orient_refln_angle_phi _diffrn_orient_refln_angle_psi _diffrn_orient_refln_index_h _diffrn_orient_refln_index_k _diffrn_orient_refln_index_l _diffrn_radiation_detector _diffrn_radiation_detector_dtime _diffrn_radiation_filter_edge _diffrn_radiation_inhomogeneity _diffrn_radiation_monochromator _diffrn_radiation_polarisn_norm _diffrn_radiation_polarisn_ratio _diffrn_radiation_source _diffrn_radiation_type _diffrn_radiation_wavelength _diffrn_radiation_wavelength_id _diffrn_radiation_wavelength_wt _diffrn_refln_angle_chi _diffrn_refln_angle_kappa _diffrn_refln_angle_omega _diffrn_refln_angle_phi _diffrn_refln_angle_psi _diffrn_refln_angle_theta 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CONFVIE SOL STI UNL INC EXC UNI PAC SCATFIT ABINANSCANSRNEUTPRIGRIGUSTIRTWSTWIGLXNPD AUE NEN NWW SWS SENU MSBLACK RED GREEN BLUE YELLOW ORANGE VIOLET BROWN COPPER BRASS BRONZE SILVER QUARTZ GOLD MICA STEELBLUE VOID CONTOUR NET SHADE SEGMENT DOTS BLACK CROSS GLOBE PARALLEL MERIDIAN HORIZONTALVERTICAL MESH DIAGONAL SLANT TEXTILE VOID Ac3O -2 2.24 0.37bAc3O -2 2.29 0.35pAc3F -1 2.13 0.37bAc3F -1 2.10 0.40pAc3Cl-1 2.63 0.37bAc3Cl-1 2.60 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/?ff@A33;ACC0ENCE`)EEFEBPFCPEFxFG@EQH@FPF#D*EEF0F`E@DpE/?Fp-FEADF@XE@FqE ף?0YFHF"F9EFDEE @LFffBD3FffnBFE$BFFGFEEFEFXFFE }F@EHFDZE@EDECEIEpE 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T6z?@,Ԋ?Lk?*?@P?~?UhH?,ߘ?7?[?$4?D???|ض??l_M?'˃? 1 ?@e&?*.?j?͓?Zw?~@d?E?Sष?v?g@WF?1 e?_@t?JEy?a`~?|~??&`?[HN@?s@ʙ?YL ?u:?X?Cv?i@֓y?I0}?ễ?[HN@?8ג?YO?\<Δ?( ?==============================================================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: ==============================================================SHELXL20xy: 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 ==============================================================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_p.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_p.cif file. -Optionally inspect the improved peak list on name_sqd.sqz. C?2U?Ǻ?i??? ? @ @??ET?rH??>?S>>??5^>?}???{?q= ?B TBC TCBSS TSH T ?->?O>)\>#??M>?C>{>>?J > ?1,>7A>?Hz>?J >Nb?1,>D> ?S>?>>>=->?F=}>n>z>Zd;>BB TBB BC TBC CC TCC BC" TBC"B CC" TB TCC"C CB TC TCB ???4?V ??>>T>BTCESH??4?>X9>o>?~j>??>4?X9>o>?~j>??u>Z>??u>Z>?T%?T%?r? 0> 0>h=BB BB CR TC TC C B S S CC CC TCCBC BC TBC+X+Y+Z+A+B+C PABCFIR??????????????????????????????   ""== A B "3 9  9")) ) ". ."  $ $  "" " " "$  $ "# "      "   "  "   "   "  "  1 U   yb *V6Q}  ~"&R.e-$~:fyb ~"&~y>j.yU JZ" ~" N!amothc=BA).39 !"#$?ͯ>LOx>D={<'f=< ;hc;B;>:߆:D:??@@@@@@@AA A1234567890>>>? ?@?`?L>ڬ*?8r?            abcL[\MABCND-123456/  H0123456789.-+XYZ,=/ - ABSPSI absp/absp.lis - LATT latt/latt.lis - SPGR tm/spgr/spgr.lis - SHELXS86 tm/sg/shelxs86/shelxs.lis - SHELXS97 tm/sg/shelxs97/shelxs.lst - SHELXD97 tm/sg/shelxd/shelxd.lst - SIR97 tm/sg/sir/sir.out - SIR2004 tm/sg/sir2004/sir.out - DIRDIF08 tm/sg/dirdif08/lis1 - - - SHELXL97 tm/sg/shelxl/shelxl.lst - PLATON tm/sg/platon/calc.lis - ADDSYM tm/sg/addsym/addsym.lis - SOLV tm/sg/solv/solv.lis - CALC tm/sg/calc/calc.lis - ASYM tm/sg/asym/asym.lis - SQUEEZE tm/sg/squeeze/squeeze.lis - VALID tm/sg/valid/valid.chk - LOG s.log ((& $'#&&%&"""($% % - ABSPSI absp/absp.ps - - PLUTON tm/sg/pluton/s.ps - PLATON tm/sg/platon/platon.ps - ADP tm/sg/adp/adp.ps P41 P43 P4122 P4322 P41212P43212P31 P32 P3121 P3221 P3112 P3212 P61 P65 P62 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6U;;U^ggUhEEWW c -1 2/m mmm 4/m4/mmm -3 -3m1 -31m 6/m6/mmm m-3 m-3m -3m Triclinic MonoclinicOrthorhombic Tetragonal Trigonal Hexagonal Cubic amotrhc 1 -1 ..2 ..m..2/m .m. .2..2/m. m.. mm2 m2m 2.. 2mm 2222/m.. mmm m- 2- 2/m- m+mm2+- m2m- 2+ m2m+222+- 2/m+mmm+- 4.. 4mm 422 -4.. -42m -4m24/m..4/mmm .3. .-3. 23 m3 3m .32 -3m 432 -43m m3m 3.. -3.. 6.. -6.. 6/m 3.m 3.2 -3.m 3m. 6mm -6m2 32. -62m 622 -3m.6/mmm .3. .32 .-3. .3. .32 .-3. .3. .32 .-3.  *4@LRa R *  R  !!R-2?@@@@@@AABBCDDEFG^|z`dvrH '(?(?@HIZ[ij(?  !"#$%&'()*+,-./01;E5LThxM!| L| P% O I !5O2+   D 9 E X: z  $**"(sTm{#%e ) fj; : X 1234567890.XYZ ,+-/[]A BCIHKLPABCFIRPIRFABCP 1 1 P 1 SA 1 1 A 1 B 1 1 B 1 C 1 1 C 1 I 1 1 I 1 F 1 1 F 1 R 1 1 R 1 P -1 2-P 1 SA -1 2-A 1 B -1 2-B 1 C -1 2-C 1 I -1 2-I 1 F -1 2-F 1 R -1 2-R 1 P 2 3 P 2y SP 1 1 2 3 P 2 P 2 1 1 3 P 2x P 21 4 P 2yb SP 21:A 4 P 2yab P 21:C 4 P 2ybc P 21:N 4 P 2yn P 1 1 21 4 P 2c P 21 1 1 4 P 2xa P 1 1 21:A 4 P 2ac P 21 1 1:B 4 P 2xab C 2 5 C 2y SC 2 1 1 5 C 2x I 2 1 1 5 I 2x C 21 5 C 2yb A 2 5 A 2y I 2 5 I 2y I 21 5 I 2yb F 2 5 F 2y A 1 1 2 5 A 2 B 1 1 2 5 B 2 I 1 1 2 5 I 2 B 2 1 1 5 B 2x C 2 1 1 5 C 2x I 2 1 1 5 I 2x P M 6 P -2y SP 1 1 M 6 P -2 P M 1 1 6 P -2x P C 7 P -2yc SP C S 7 P -2ybc P A 7 P -2ya AP N 7 P -2yac AP N S 7 P -2yabc P 1 1 A 7 P -2a P 1 1 B 7 P -2b P 1 1 N 7 P -2ab P b 1 1 7 P -2xb P n 1 1 7 P -2xbc P c 1 1 7 P -2xc C M 8 C -2y SA M 8 A -2y I M 8 I -2y A 1 1 M 8 A -2 B 1 1 M 8 B -2 I 1 1 M 8 I -2 B M 1 1 8 B -2x C M 1 1 8 C -2x I M 1 1 8 I -2x C C 9 C -2yc SA N 9 A -2yac I A 9 I -2ya I C 9 I -2yc A A 9 A -2ya A 1 1 A 9 A -2a B 1 1 N 9 B -2bc I 1 1 B 9 I -2b B 1 1 B 9 B -2b A 1 1 N 9 A -2ac I 1 1 A 9 I -2a B B 1 1 9 B -2xb C N 1 1 9 C -2xbc I C 1 1 9 I -2xc C C 1 1 9 C -2xc B N 1 1 9 B -2xbc I B 1 1 9 I -2xb P 2/M 10-P 2y SP 1 1 2/M 10-P 2 P 2/M 1 1 10-P 2x P 21/M 11-P 2yb SP 1 1 21/M 11-P 2c P 21/M 1 1 11-P 2xa C 2/M 12-C 2y SA 2/M 12-A 2y I 2/M 12-I 2y A 1 1 2/M 12-A 2 B 1 1 2/M 12-B 2 I 1 1 2/M 12-I 2 I 1 1 2/B 12-I 2b I 1 1 2/A 12-I 2a 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21 31 P 2ac -2 SP B A 2 32 P 2 -2ab SP N A 21 33 P 2c -2n SP 21 C N:B 33 P -2n 2ab P N N 2 34 P 2 -2n SC M M 2 35 C 2 -2 SC M C 21 36 C 2c -2 SC C C 2 37 C 2 -2c SA M M 2 38 A 2 -2 SA B M 2 39 A 2 -2c SA M A 2 40 A 2 -2a SA B A 2 41 A 2 -2ac SF M M 2 42 F 2 -2 SF D D 2 43 F 2 -2d SI M M 2 44 I 2 -2 SI B A 2 45 I 2 -2c SI M A 2 46 I 2 -2a SP M M M 47-P 2 2 SP N N N:1 48 P 2 2 -1n P N N N 48-P 2ab 2bc SP C C M 49-P 2 2c SP B A N:1 50 P 2 2 -1ab P N C B:1 50 P 2 2 -1bc P C N A:1 50 P 2 2 -1ac P B A N 50-P 2ab 2b SP M M A 51-P 2a 2a SP N N A 52-P 2a 2bc SP M N A 53-P 2ac 2 SP C C A 54-P 2a 2ac SP B A M 55-P 2 2ab SP C C N 56-P 2ab 2ac SP B C M 57-P 2c 2b SP N N M 58-P 2 2n SP M M N:1 59 P 2 2ab -1ab P N M M:1 59 P 2bc 2 -1bc P M N M:1 59 P 2ac 2ac -1ac P M M N 59-P 2ab 2a SP B C N 60-P 2n 2ab SP B C A 61-P 2ac 2ab SP N M A 62-P 2ac 2n SC M C M 63-C 2c 2 SC M C A 64-C 2bc 2 SC M M M 65-C 2 2 SC C C M 66-C 2 2c SC M M A 67-C 2b 2 SC C C A:1 68 C 2 2 -1bc C C C B:1 68 C 2 2 -1bc A B A A:1 68 A 2 2 -1ac A C A A:1 68 A 2 2 -1ac B B C B:1 68 B 2 2 -1bc B B A B:1 68 B 2 2 -1bc C C C A 68-C 2b 2bc SF M M M 69-F 2 2 SF D D D:1 70 F 2 2 -1d F D D D 70-F 2uv 2vw SI M M M 71-I 2 2 SI B A M 72-I 2 2c SI B C A 73-I 2b 2c SI M M A 74-I 2b 2 SP 4 75 P 4 SP 41 76 P 4w SP 42 77 P 4c SP 43 78 P 4cw SI 4 79 I 4 SI 41 80 I 4bw SP -4 81 P -4 SI -4 82 I -4 SP 4/M 83-P 4 SP 42/M 84-P 4c SP 4/N:1 85 P 4ab -1ab P 4/N 85-P 4a SP 42/N:1 86 P 4n -1n P 42/N 86-P 4bc SI 4/M 87-I 4 SI 41/A:1 88 I 4bw -1bw I 41/A 88-I 4ad SP 4 2 2 89 P 4 2 SP 4 21 2 90 P 4ab 2ab SP 41 2 2 91 P 4w 2c SP 41 21 2 92 P 4abw 2nw SP 42 2 2 93 P 4c 2 SP 42 21 2 94 P 4n 2n SP 43 2 2 95 P 4cw 2c SP 43 21 2 96 P 4nw 2abw SI 4 2 2 97 I 4 2 SI 41 2 2 98 I 4bw 2bw SP 4 M M 99 P 4 -2 SP 4 B M 100 P 4 -2ab SP 42 C M 101 P 4c -2c SP 42 N M 102 P 4n -2n SP 4 C C 103 P 4 -2c SP 4 N C 104 P 4 -2n SP 42 M C 105 P 4c -2 SP 42 B C 106 P 4c -2ab SI 4 M M 107 I 4 -2 SI 4 C M 108 I 4 -2c SI 41 M D 109 I 4bw -2 SI 41 C D 110 I 4bw -2c SP -4 2 M 111 P -4 2 SP -4 2 C 112 P -4 2c SP -4 21 M 113 P -4 2ab SP -4 21 C 114 P -4 2n SP -4 M 2 115 P -4 -2 SP -4 C 2 116 P -4 -2c SP -4 B 2 117 P -4 -2ab SP -4 N 2 118 P -4 -2n SI -4 M 2 119 I -4 -2 SI -4 C 2 120 I -4 -2c SI -4 2 M 121 I -4 2 SI -4 2 D 122 I -4 2bw SP 4/M M M 123-P 4 2 SP 4/M C C 124-P 4 2c SP 4/N B M:1 125 P 4 2 -1ab P 4/N B M 125-P 4a 2b SP 4/N N C:1 126 P 4 2 -1n P 4/N N C 126-P 4a 2bc SP 4/M B M 127-P 4 2ab SP 4/M N C 128-P 4 2n SP 4/N M M:1 129 P 4ab 2ab -1ab P 4/N M M 129-P 4a 2a SP 4/N C C:1 130 P 4ab 2n -1ab P 4/N C C 130-P 4a 2ac SP 42/M M C 131-P 4c 2 SP 42/M C M 132-P 4c 2c SP 42/N B C:1133 P 4n 2c -1n P 42/N B C 133-P 4ac 2b SP 42/N N M:1134 P 4n 2 -1n P 42/N N M 134-P 4ac 2bc SP 42/M B C 135-P 4c 2ab SP 42/M N M 136-P 4n 2n SP 42/N M C:1137 P 4n 2n -1n P 42/N M C 137-P 4ac 2a SP 42/N C M:1138 P 4n 2ab -1n P 42/N C M 138-P 4ac 2ac SI 4/M M M 139-I 4 2 SI 4/M C M 140-I 4 2c SI 41/A M D:1141 I 4bw 2bw -1bw I 41/A M D 141-I 4bd 2 SI 41/A C D:1142 I 4bw 2aw -1bw I 41/A C D:3142-I 4ad 2c I 41/A C D 142-I 4bd 2c SP 3 143 P 3 SP 31 144 P 31 SP 32 145 P 32 SR 3 146 R 3 SR 3 R 146 P 3* P -3 147-P 3 SR -3 148-R 3 SR -3 R 148-P 3* P 3 1 2 149 P 3 2 SP 3 2 1 150 P 3 2" SP 31 1 2 151 P 31 2c (0 0 1) SP 31 2 1 152 P 31 2" SP 32 1 2 153 P 32 2c (0 0 -1)SP 32 2 1 154 P 32 2" SR 3 2 155 R 3 2" SR 3 2 R 155 P 3* 2 P 3 M 1 156 P 3 -2" SP 3 1 M 157 P 3 -2 SP 3 C 1 158 P 3 -2"c SP 3 1 C 159 P 3 -2c SR 3 M 160 R 3 -2" SR 3 M R 160 P 3* -2 R 3 C 161 R 3 -2"c SR 3 C R 161 P 3* -2n P -3 1 M 162-P 3 2 SP -3 1 C 163-P 3 2c SP -3 M 1 164-P 3 2" SP -3 C 1 165-P 3 2"c SR -3 M 166-R 3 2" SR -3 M R 166-P 3* 2 R -3 C 167-R 3 2"c SR -3 C R 167-P 3* 2n P 6 168 P 6 SP 61 169 P 61 SP 65 170 P 65 SP 62 171 P 62 SP 64 172 P 64 SP 63 173 P 6c SP -6 174 P -6 SP 6/M 175-P 6 SP 63/M 176-P 6c SP 6 2 2 177 P 6 2 SP 61 2 2 178 P 61 2 (0 0 -1) SP 65 2 2 179 P 65 2 ( 0 0 1) SP 62 2 2 180 P 62 2c (0 0 1) SP 64 2 2 181 P 64 2c (0 0 -1)SP 63 2 2 182 P 6c 2c SP 6 M M 183 P 6 -2 SP 6 C C 184 P 6 -2c SP 63 C M 185 P 6c -2 SP 63 M C 186 P 6c -2c SP -6 M 2 187 P -6 2 SP -6 C 2 188 P -6c 2 SP -6 2 M 189 P -6 -2 SP -6 2 C 190 P -6c -2c SP 6/M M M 191-P 6 2 SP 6/M C C 192-P 6 2c SP 63/M C M 193-P 6c 2 SP 63/M M C 194-P 6c 2c SP 2 3 195 P 2 2 3 SF 2 3 196 F 2 2 3 SI 2 3 197 I 2 2 3 SP 21 3 198 P 2ac 2ab 3 SI 21 3 199 I 2b 2c 3 SP M -3 200-P 2 2 3 SP N -3:1 201 P 2 2 3 -1n P N -3 201-P 2ab 2bc 3 SF M -3 202-F 2 2 3 SF D -3:1 203 F 2 2 3 -1d SF D -3 203-F 2uv 2vw 3 SI M -3 204-I 2 2 3 SP A -3 205-P 2ac 2ab 3 SP B -3 205-P 2bc 2ac 3 AI A -3 206-I 2b 2c 3 SP 4 3 2 207 P 4 2 3 SP 42 3 2 208 P 4n 2 3 SF 4 3 2 209 F 4 2 3 SF 41 3 2 210 F 4d 2 3 SI 4 3 2 211 I 4 2 3 SP 43 3 2 212 P 4acd 2ab 3 SP 41 3 2 213 P 4bd 2ab 3 SI 41 3 2 214 I 4bd 2c 3 SP -4 3 M 215 P -4 2 3 SF -4 3 M 216 F -4 2 3 SI -4 3 M 217 I -4 2 3 SP -4 3 N 218 P -4n 2 3 SF -4 3 C 219 F -4c 2 3 SI -4 3 D 220 I -4bd 2c 3 SP M -3 M 221-P 4 2 3 SP N -3 N:1 222 P 4 2 3 -1n P N -3 N 222-P 4a 2bc 3 SP M -3 N 223-P 4n 2 3 SP N -3 M:1 224 P 4n 2 3 -1n P N -3 M 224-P 4bc 2bc 3 SF M -3 M 225-F 4 2 3 SF M -3 C 226-F 4c 2 3 SF D -3 M:1 227 F 4d 2 3 -1d F D -3 M 227-F 4vw 2vw 3 SF D -3 C:1 228 F 4d 2 3 -1cd F D -3 C 228-F 4cvw 2vw 3 SI M -3 M 229-I 4 2 3 SI A -3 D 230-I 4bd 2c 3 SP 2 2 21 P 2221:2 P 21 2 2 P 2122:2 P 2 21 2 P 2212:2 P 21 21 2P 21 21 2P 2 21 21P 2 21 21P 21 2 21P 21 2 21C 2 2 21 C 2221:2 A 21 2 2 A 2122:2 B 2 21 2 B 2212:2 C 2 2 2 C 2 2 2 A 2 2 2 A 2 2 2 B 2 2 2 B 2 2 2 P M M 2 P M M 2 P 2 M M P 2 M M P M 2 M P M 2 M P M C 21 P C M 21 P 21 M A P 21 A M P B 21 M P M 21 B P C C 2 P C C 2 P 2 A A P 2 A A P B 2 B P B 2 B P M A 2 P B M 2 P 2 M B P 2 C M P C 2 M P M 2 A P C A 21 P B C 21 P 21 A B P 21 C A P C 21 B P B 21 A P N C 2 P C N 2 P 2 N A P 2 A N P B 2 N P N 2 B P M N 21 P N M 21 P 21 M N P 21 N M P N 21 M P M 21 N P B A 2 P B A 2 P 2 C B P 2 C B P C 2 A P C 2 A P N A 21 P B N 21 P 21 N B P 21 C N P C 21 N P N 21 A P N N 2 P N N 2 P 2 N N P 2 N N P N 2 N P N 2 N C M M 2 C M M 2 A 2 M M A 2 M M B M 2 M B M 2 M C M C 21 C C M 21 A 21 M A A 21 A M B B 21 M B M 21 B C C C 2 C C C 2 A 2 A A A 2 A A B B 2 B B B 2 B A M M 2 B M M 2 B 2 M M C 2 M M C M 2 M A M 2 M A B M 2 B M A 2 B 2 C M C 2 M B C M 2 A A C 2 M A M A 2 B B M 2 B 2 M B C 2 C M C C 2 M A M 2 A A B A 2 B B A 2 B 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 Pmcm Pmam Pnnb Pbnn Pcnn Pncn Pnan Pnmb Pbmn Pcnm Pncm Pman Pccb Pbaa Pcaa Pbcb Pbab Pmcb Pcma Pnaa Pbnb Pcam Pmca Pmab Pbma Pcmb Pmnn Pnmn Pnmm Pmnm Pcan Pnca Pnab Pbna Pcnb Pcab Pmnb Pbnm Pcmn Pmcn Pnam Ccmm Amma Amam Bbmm Bmmb Ccmb Abma Acam Bbcm Bmab Ammm Bmmm Amaa Bbmb Cmmb Abmm Acmm Bmcm Bmam Cccb Abaa Acaa Bbcb Bbab Imcb Icma Icab Immb Ibmm Icmm Imcm Imam Fddd:2 P 2c 2c P 2a 2a P 2 2a P 2 2b P 2b 2 P 2bc 2 P 2ac 2ac A 2a 2a A 2 2a B 2 2b B 2b 2 C 2c 2c A 2 2 B 2 2 P -2 2 P -2 -2 P 2c -2c P -2a 2a P -2 2a P -2 -2b P -2b -2 P -2a 2 P -2b -2b P 2 -2b P -2b 2 P -2c 2 P -2c -2c P -2a -2a P 2c -2b P -2b 2a P -2ac 2a P -2bc -2c P -2a -2ab P 2 -2ac P -2ac 2 P -2ab 2 P -2ab -2ab P -2bc -2bc P 2bc -2bc P -2ab 2ab P -2 2ac P -2 -2bc P -2ab -2 P -2bc 2 P -2ac -2ac P 2c -2ab P -2bc 2a P -2n 2a P -2n -2ac P -2ac -2n P -2n 2 P -2n -2n A -2 2 B -2 -2 C 2c -2c A -2a 2a A -2 2a B -2 -2b B -2b -2 A -2a 2 B -2b -2b B 2 -2 B -2 2 C -2 2 C -2 -2 A -2 -2 B 2 -2c B -2c 2 C -2b 2 C -2b -2b A -2c -2c B 2 -2b B -2b 2 C -2c 2 C -2c -2c A -2a -2a B 2 -2bc B -2bc 2 C -2bc 2 C -2bc -2bc A -2ac -2ac F -2 2 F -2 -2 F -2d 2 F -2d -2d I -2 2 I -2 -2 I -2a 2 I -2b -2b I 2 -2b I -2b 2 I -2c 2 I -2c -2c I -2a -2a -P 2a 2 -P 2b 2b -P 2b 2bc -P 2a 2c -P 2b 2 -P 2 2b -P 2c 2c -P 2c 2 -P 2 2a -P 2b 2n -P 2n 2b -P 2ab 2c -P 2ab 2n -P 2n 2bc -P 2bc 2bc -P 2ab 2ab -P 2 2ac -P 2 2bc -P 2ab 2 -P 2b 2c -P 2a 2b -P 2ac 2c -P 2bc 2b -P 2b 2ab -P 2bc 2 -P 2ac 2ac -P 2ac 2bc -P 2bc 2ab -P 2c 2ac -P 2ac 2a -P 2b 2a -P 2a 2ab -P 2bc 2c -P 2n 2 -P 2n 2n -P 2c 2bc -P 2c 2a -P 2n 2c -P 2a 2n -P 2bc 2n -P 2ac 2b -P 2b 2ac -P 2bc 2ac -P 2bc 2a -P 2c 2ab -P 2n 2ac -P 2n 2a -P 2c 2n -C 2c 2c -A 2a 2a -A 2 2a -B 2 2b -B 2b 2 -C 2bc 2bc -A 2ac 2ac -A 2 2ac -B 2 2bc -B 2bc 2 -A 2 2 -B 2 2 -A 2a 2 -B 2b 2b -C 2b 2b -A 2c 2c -A 2 2c -B 2 2c -B 2c 2 -C 2b 2c -A 2a 2c -A 2ac 2c -B 2bc 2b -B 2b 2bc -I 2a 2 -I 2b 2b -I 2a 2b -I 2a 2a -I 2c 2c -I 2 2b -I 2 2a -I 2c 2 -F 2uv 2cvw P 2 2 21:2 P 21 2 2 P 21 2 2:2 P 2 21 2 P 2 21 2:2 P 2 21 21 P 21 2 21 A 21 2 2 A 21 2 2:2 B 2 21 2 B 2 21 2:2 C 2 2 21:2 A 2 2 2 B 2 2 2 P 2 m m P m 2 m P c m 21 P 21 m a P 21 a m P b 21 m P m 21 b P 2 a a P b 2 b P b m 2 P 2 m b P 2 c m P c 2 m P m 2 a P b c 21 P 21 a b P 21 c a P c 21 b P b 21 a P c n 2 P 2 n a P 2 a n P b 2 n P n 2 b P n m 21 P 21 m n P 21 n m P n 21 m P m 21 n P 2 c b P c 2 a P b n 21 P 21 n b P 21 c n P c 21 n P n 21 a P 2 n n P n 2 n A 2 m m B m 2 m C c m 21 A 21 m a A 21 a m B b 21 m B m 21 b A 2 a a B b 2 b B m m 2 B 2 m m C 2 m m C m 2 m A m 2 m B m a 2 B 2 c m C 2 m b C m 2 a A c 2 m B b m 2 B 2 m b C 2 c m C c 2 m A m 2 a B b a 2 B 2 c b C 2 c b C c 2 a A c 2 a F 2 m m F m 2 m F 2 d d F d 2 d I 2 m m I m 2 m I 2 c b I c 2 a I b m 2 I 2 m b I 2 c m I c 2 m I m 2 a P m a a P b m b P n c b P c n a P m m b P b m m P c m m P m c m P m a m P n n b P b n n P c n n P n c n P n a n P n m b P b m n P c n m P n c m P m a n P c c b P b a a P c a a P b c b P b a b P m c b P c m a P n a a P b n b P c a m P m c a P m a b P b m a P c m b P m n n P n m n P n m m P m n m P c a n P n c a P n a b P b n a P c n b P c a b P m n b P b n m P c m n P m c n P n a m C c m m A m m a A m a m B b m m B m m b C c m b A b m a A c a m B b c m B m a b A m m m B m m m A m a a B b m b C m m b A b m m A c m m B m c m B m a m C c c b A b a a A c a a B b c b B b a b I m c b I c m a I c a b I m m b I b m m I c m m I m c m I m a m F d d d:2 P121 P1211 C121 P1M1 P1C1 C1M1 C1C1 P12/M1 P121/M1 C12/M1 P12/C1 P121/C1 C12/C1 PM3 PN3 FM3 FD3 IM3 PA3 IA3 PM3M PN3N PM3N PN3M FM3M FM3C FD3M FD3C IM3M IA3D FM3-M F4-3C IA3- FD3- FM3- F4-3M IM3-M FM3-C IA3-D IM3- I4-C2 I4-2M PM3-N PN3-M PN3-N P3-M1 P4-C2 I4-M2 I4-3D PA3- PM3- P1- P3- P3-1C P4- P4-M2 I4- I4-2D I4-3M PM3-M PN3- P3-C1 P3-1M P4-B2 P4-N2 P4-2C P4-21M P6-M2 R3-R P4-2M P4-3M P6- P6-2C R3- R3-C R3-MR P4-21C P4-3N P6-C2 P6-2M P1N1 P12/N1 P121/N1 P1A1 P12/A1 P121/A1 PB3 BBAM C2CA CC2B P4/N:2 P42/N:2 I41/A:2 FD-3C:2 FD-3M:2 PN-3M:2 PN-3N:2 FD-3:2 PN-3:2 I41/ACD:2 I41/AMD:2 P42/NCM:2 P42/NMC:2 P42/NNM:2 P42/NBC:2 P4/NCC:2 P4/NMM:2 P4/NNC:2 P4/NBM:2 R3:H R3:R R-3:H R-3:R R32:H R32:R R-3M:H R-3M:R R3M:H R3M:R R3C:H R3C:R R-3C:H R-3C:R CNNB IBMA I12/M1 A12/M1 P2/M2/M2/M P2/N2/N2/N P2/C2/C2/M P2/B2/A2/N P21/M2/M2/A P2/N21/N2/A P2/M2/N21/A P21/C2/C2/A P21/B21/A2/M P21/C21/2/N P2/B21/C21/M P21/N21/N2/M P21/M21/M2/N P21/M21/M2/N P21/B2/C21/N P21/B21/C21/AP21/N21/M21/AC2/M2/C21/M C2/M2/C21/A C2/M2/M2/M C2/C2/C2/M C2/M2/M2/A C2/C2/C2/A F2/M2/M2/M F2/D2/D2/D I2/M2/M/2/M I2/B2/A2/M I21/B21/C21/AI21/M21/M21/AH3 H-3 H3M H-3M H3C H-3C R3H R-3H R3MH R-3MH R3CH R-3CH H3- R3-H H3-M R3-MH H3-C R3-CH I121 AEM2 BME2 B2EM C2ME CM2E AE2M BBE2 B2EB C2CE CC2E AE2A CCME AEMA AEAM BBEM BMEB AEMM BMEM AEAA BBEB AEA2 CMCE CMME CCCE I12/A1 I12/C1 ABAM P2 P21 C2 PM PC CM CC P2/M P21/M C2/M P2/C P21/C C2/C PM-3 PN-3 FM-3 FD-3 IM-3 PA-3 IA-3 PM-3M PN-3N PM-3N PN-3M FM-3M FM-3C FD-3M FD-3C IM-3M IA-3D FM-3M F-43C IA-3 FD-3 FM-3 F-43M IM-3M FM-3C IA-3D IM-3 I-4C2 I-42M PM-3N PN-3M PN-3N P-3M1 P-4C2 I-4M2 I-43D PA-3 PM-3 P-1 P-3 P-31C P-4 P-4M2 I-4 I-42D I-43M PM-3M PN-3 P-3C1 P-31M P-4B2 P-4N2 P-42C P-421M P-6M2 R-3R P-42M P-43M P-6 P-62C R-3 R-3C R-3MR P-421C P-43N P-6C2 P-62M PN P2/N P21/N PA P2/A P21/A PB-3 BBCM C2CB CC2A P4/N P42/N I41/A FD-3C FD-3M PN-3M PN-3N FD-3 PN-3 I41/ACDI41/AMDP42/NCMP42/NMCP42/NNMP42/NBCP4/NCC P4/NMM P4/NNC P4/NBM R3 R3R R-3 R-3R R32 R32R R-3M R-3MR R3M R3MR R3C R3CR R-3C R-3CR CCCA:1 ICMA I2/M A2/M PMMM PNNN PCCM PBAN PMMA PNNA PMNA PCCA PBAM PCCN PBCM PNNM PMMN PMMN PBCN PBCA PNMA CMCM CMCA CMMM CCCM CMMA CCCA FMMM FDDD IMMM IBAM IBCA IMMA R3 R-3 R3M R-3M R3C R-3C R3 R-3 R3M R-3M R3C R-3C R-3 R-3 R-3M R-3M R-3 R-3C I2 ABM2 BMA2 B2CM C2MB CM2A AC2M BBA2 B2CB C2CB CC2A AC2A CCMB ABMA ACAM BBCM BMAB ABMM BMCM ABAA BBCB ABA2 CMCA CMMA CCCA I2/A I2/C ACAM C1^1 Ci^1 C2^1 C2^2 C2^3 Cs^1 Cs^2 Cs^3 Cs^4 C2h^1 C2h^2 C2h^3 C2h^4 C2h^5 C2h^6 D2^1 D2^2 D2^3 D2^4 D2^5 D2^6 D2^7 D2^8 D2^9 C2v^1 C2v^2 C2v^3 C2v^4 C2v^5 C2v^6 C2v^7 C2v^8 C2v^9 C2v^10C2v^11C2v^12C2v^13C2v^14C2v^15C2v^16C2v^17C2v^18C2v^19C2v^20C2v^21C2v^22D2h^1 D2h^2 D2h^3 D2h^4 D2h^5 D2h^6 D2h^7 D2h^8 D2h^9 D2h^10D2h^11D2h^12D2h^13D2h^14D2h^15D2h^16D2h^17D2h^18D2h^19D2h^20D2h^21D2h^22D2h^23D2h^24D2h^25D2h^26D2h^27D2h^28C4^1 C4^2 C4^3 C4^4 C4^5 C4^6 S4^1 S4^2 C4h^1 C4h^2 C4h^3 C4h^4 C4h^5 C4h^6 D4^1 D4^2 D4^3 D4^4 D4^5 D4^6 D4^7 D4^8 D4^9 D4^10 C4v^1 C4v^2 C4v^3 C4v^4 C4v^5 C4v^6 C4v^7 C4v^8 C4v^9 C4v^10C4v^11C4v^12D2d^1 D2d^2 D2d^3 D2d^4 D2d^5 D2d^6 D2d^7 D2d^8 D2d^9 D2d^10D2d^11D2d^12D4h^1 D4h^2 D4h^3 D4h^4 D4h^5 D4h^6 D4h^7 D4h^8 D4h^9 D4h^10D4h^11D4h^12D4h^13D4h^14D4h^15D4h^16D4h^17D4h^18D4h^19D4h^20C3^1 C3^2 C3^3 C3^4 C3i^1 C3i^2 D3^1 D3^2 D3^3 D3^4 D3^5 D3^6 D3^7 C3v^1 C3v^2 C3v^3 C3v^4 C3v^5 C3v^6 D3d^1 D3d^2 D3d^3 D3d^4 D3d^5 D3d^6 C6^1 C6^2 C6^3 C6^4 C6^5 C6^6 C3h^1 C6h^1 C6h^2 D6^1 D6^2 D6^3 D6^4 D6^5 D6^6 C6v^1 C6v^2 C6v^3 C6v^4 D3h^1 D3h^2 D3h^3 D3h^4 D6h^1 D6h^2 D6h^3 D6h^4 T^1 T^2 T^3 T^4 T^5 Th^1 Th^2 Th^3 Th^4 Th^5 Th^6 Th^7 O^1 O^2 O^3 O^4 O^5 O^6 O^7 O^8 Td^1 Td^2 Td^3 Td^4 Td^5 Td^6 Oh^1 Oh^2 Oh^3 Oh^4 Oh^5 Oh^6 Oh^7 Oh^8 Oh^9 Oh^10 $# M(%L&PZq e)]H"<*'E?(&(m8`'Fc , [ ( R @k5")d"L789:;<b=>P?@@ABBCgDEFGLHII=JJ K0L0h~|&bG''|&b'I a!'9 I f!!x!c!Q0y\!'pB'6!'Q!@!]%=1 (|c!y1 Pt Í!=f! a<0U0UT!gEcE(f @$"EHA$8]']I$) ME18 x\@%GB@"sy@w}.M%P!PBm)j "E 5L @P Q$PbHTPQH"DH "$PH@AH AI  $H$IJY$ e DHH HQ$ C`!$>r ̀C`!0r C`!'>r 7j!w98!;'-3#p8!;') 3M3## @`!q;Fy;B$3#Z!# Oa!@8!% $@B$&!$<;$ ;V )X11 PS HPGL ps hplb  X?u4uu? ;?{O^'^s^ ^^{;߰77777777777"7'7,757:7GCC: (Debian 4.8.2-16) 4.8.2GCC: (Debian 4.8.2-1) 4.8.2GCC: (Debian 4.7.3-9) 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