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ЋEHHPHEf.wEHHPHEHHEEHHPHEHHEEHHHHUHEHʋEHHHHUHEHʋEHHPHEHHEEHHPHEHHEEHHHHUHEHʋEHHHHUHEHʋE9EEuE9EEuUHH}HuU܋E܉EHEUUԉEE9EEHUH\8uE/HUH EHUH#8u>EUU؉EE9EpE HUH U9UEuH֋EHUH 8uE HUH E9EEu6UHATSHH(H HDD 0t*\Eָ;EHutܡ(/Eָ:EHuo財 E苅EEEH H(H  8HDž8@oDž@Dž4H HHEHXDž0 H0BHUHMHuH $IIHloHloˇH0t+EEEEHEHUHMH0$IIкlolohE̅0EEEE܋E9EEH0E8tE9EEڋE;Eu$H`oPEMEH0HHHU+E܍IH`P謟U܋E)ЉE}IEx,Hø}IU}IExHEH`IAH~}IEP}IE<ɠIĸ}IM}IEp}IEP}IE<HIAHىLH蕡}IEP}IEx=Hø}IEP}IE4}IEP}IExHEIALHmL}IEP}IEPH`HٿHƠHDž8@oDž@Dž4H`HDžHEHXDž0 H0ޛEЅ=~&EIH`H dHUHMHuH $IIHloHlo-E؉EEH[A\UHH EEH} eEEEEEEEEUHH0H}HuU܋E܉E}IuH}eHEUHHpHHHHHEHEHEHEEMB.wEE EEW.wBxBX,EMW.w.B BX,E/E E/E ~ E//t;EEEEHMHUHuH}:D/HDž@oDž}/HDžHtDžP,DžH/*2A(^(EHuH讜H Eul/u2EEEEHMHuH}Ⱥz:/*Hq/*Hw EuDc/*HR/*HA/*H+ E/HDž@oDžL/HDžHtDžPDžH苘H迖HDž@oDž/HDžHtDžP1DžH3E}CEHHPHHH)HeHzH'}EuHHDž@oDžL/HDžH tDžP1DžH苗E}CEHHPHHH)HlHzH}EuHoHDž@oDž/HDžHXtDžPDžHHEdEeEZfHu8Huep萗u E1HuQpku-EEtf Et EEEETEHHPHHH)HeHzHuMEЋEEuHDž@oDž"/HDžHtDžP0DžHaHuH|HQpfHjP/ENEtEҍExEETEHHPHHH)HlHzHuÕ0EЋEEuHDž@oDž/HDžHtDžP0DžHDHuH_HQpIHM+/EHDž@oDžt/HDžH@tDžP1DžH賓H$HQp跖H軑PolofzEE~Er//uER/G/E9HDž@oDžQ/HEH(DžH趑,/\E܅HDž@oDž/HDž(oDž0DžH%1E܅t7HDž@oDž/DžHHDž@oDž/HDžHxtDžPmDžHx/IHz/HHPHHHHzHzHĔHyޏHyȏH蜏Ew///PolofSxL/b5A/HHPHHH)HeHz{膑/HHPHHH)HlHz{Q//9tE////9E/_/E1)ЃuHUHuH}*yE1)ЃuME~#)/+//>///E1)ЃupEy Dž Dž//y /HW.wD/5/E1)Ѓu5i/Ey Dž Dž (/TE1)ЃuCEEEE HMHUHuH}o/E*H/y //`/yHuйtHuйtZ/h/9tEW/=/O/~Hut迎Hut襎/ /9tE//} HDž@oDžOM/HDžHtDžPcDžH茍HuH觐H{葐H蕋HDž@oDžP/HDžHXtDžPcDžH HuH$H{HE/|E pA o;$EEW.w33X,EMW.wW3 I3X,EċE1)ЃZE;$xSHMHUHuH}9,YEME AEEEu!HUHuH}?!/EuHI EEMW.sx/ /UW.w22X,/M//5E 1%W.w}1o1X,-/'/c /DžQ)ȉ///kd)ȉ/fEuHuH}Q'LEK//a/r//j/h/EHMHUHuH})E*EEEEuVE* //Y(^(EE* //Y(^(EAEu*E*EE*EEEUHUHUHHEEu_O//EEEEPHMHUHuH}n(Eu E/{E ub/xC/u//u$EHMHUHuH}(EEEEHEHUHuH}UHATSH HHH;$x袇/3)/8/*// HDž@oDž//HDž8tDž@LDžHnH袄HDž@oDž/HDž8oDž@DžH覄HuH1HEUN8t Un8u /UA8t Ua8u /{/u l/H/T/H/T/H/T/ //.w // //.w ?/7/Polofl////I//////// k/EEHuH}ܹoz$H/$HDžh@tDžpDž H kE}EHHHHHyH iEHHHHHyH iEHHHzH kn}EurH Xi////mC//e/=HDž(@oDž0D/$HDžh)tDžpDž H jH zhH h//*/ /////0L/!EȃHDž(@oDž0NL/$HDžh7tDžpDž H iHuH hHuH gH gEȃHDž(@oDž0P/$HDžhNtDžpDž H 4iHuH gHuH jgH >gHUHuH}po(opo@opoHUHuH}poHExopoopoUHz/UHÐUHATSHHHHHLEEEHEptHEEHu[H}\H2H2HtH HH!H=2\v!HuO2u H=2^H572H=2\H=t2\M2Dž$!HH/9t-H5 /xtsZDž HH^H}x[H2H2Hu7H}l\HƿtZHDžl H2H2HHH@2Hp2Hk2HHH@2HI2HD2HHH@82 2252thY2H22H2H2HHHH@`H*2H2H2HHHH@XH2H‹2Hк22Dž22Dž̋2m2Dž̋d2B2X2)ȉD2J2PH42PH 2 2)É؉ 22H22=w D/2uH2HH2HH2HHw2HDžHE H=2HZ b25L2=J2DUD]H2H2HHHHXL%2HHD$(HEHD$ HD$D$L$E$AADDHLWH2H52H=I2A(<YHEHDž0E8E<2@q2Di2HY2LH=2L2HUHMHH0HD$$AIHHLZVHE]2uTH2H}2HHHH@XHHY2HT2HHHH@`HRH.2H)2HHHH@`HH2H2HHHH@XHH52H=2H XHm2H5l2H=2WH5Y2H=2XXH5A2H=z2ZH=n2yXH=b2B(W5 uH52H=?2XH=2+t^H 2H=2!XEEH@E}~EEHE}~2HcH5k2H=2UDžnH H'22H)ȃ222)É؉222)ȉ22u52u+2 2H2H52H=2ATF2~2 252H=2L2L2$AAȉHLLTN282>2(2DžSHuTt2*(^(2 2(^(222E 2(^(v22*X22EċY2?2252,)2,H52H=2L 2$AAHHLS2n2 2H52H=2L2$AAȹHHLREj2,2,2,H=<2LE2L~2Mĉ$AAHLLtR2*ȋEH@*(^(022uH2H52H=2dRHk2H52H=2HRE2,*M2Y2XD, 22(\(D,*M2Yv2X,H'2H502H=i2$EEkQEEH@;EVEHEHE 22(\(D,*M2Y2XD, 22(\(D,ЋE*2Y2X,HB2H5K2H=2D$EPB2)H`HcH52H=Q2P2*ȋEH@*(^(2EMEH@Hc@2,*M2Y2XD, 22(\(D,*M2Y2X,H62H5?2H=x2$EEzOEEH@;E=MEHHcEHEHE 22(\(D,*M2Y2XD, 22(\(D,ЋE*2Y2X,H82H5A2H=z2D$E~NEH@02&2u+2u 22u 22H`HcH52H=2QNEHH2,H52H=2L2M$ IAHHLP2)H`HcH5E2H=2M }2y2Xi2 Q2]2X=2E}q2HcH52H=,2wM522)Dž15)ȉ)ÉAd2 Dž15)‹F2 H\2H5e2H=2$ A0t|OV2)H`HcH52H=e2L522)Dž15)ȉ)ÉA2k#Dž15)‹2 H2H52H=2$A;tN502>2k7Dž15)ȉ)ÉA 2 Dž15)H 2H52H=M2$LA@t+N522Dž15)ȉ)ÉAy2 Dž15)Hx2H52H=2$AtMH5a2H=2`LH=2LH={2KH=e2Hp)Kp t tL몋u/~HHHӫ/`HHpA PoH2H2H=$H8HHHH29/H29!/HH29}/H29~ߪ/HHb29~/HK29~/HCH 29,H29H*\2(^(,HH2)HH@‰‹ 22)ÉкH©/HHtHMs2H`HcH5@2H=2G2E p2d(^(R22*422Eċ522E2,2,2,H=2L2L2Mĉ$AAHLLFR2*ȋEH@*(^(2E|2,*Mw2Yc2XD, N2N2(\(D,*M62Y"2X,H2H52H=2$EEFEEH@;EVEHHռ2,H5~2H=2L2M$ IAHHLH 22X2 j2v2XV2E}92HcH52H=E2E522)Dž15)ȉ)ÉA}2 Dž15)‹_2 Hu2H5~2H=2$ AtGo2H`HcH5<2H=2D522)Dž15)ȉ)ÉA2k#Dž15)‹2 H2H52H=2$A;tFE5D2U)ЍP E2Dž15)ȉ)ÉA2 Dž15)H2H52H=R2$OAt0FE}XH=+26E2)H`HcH52H=2JC4HHHHDžHuKH5`2H=2$AACH=p2{DDž*Hu&02u H=<2GDDžHu-l2H5ż2H=2CDžH 2H52H=2CH=2HptoC HHHH29%Hͻ29HH29~%H29}HHt29}%H]29~HH<29H!29~yHjHHHH4HHHHDžH uKe2=v/HH52H=2AA@Dž~H H2H2HHHPHHm2Hh2HHHPHHC2H>2HHHP8HDžH uH2DžH u2HDžHcHE܃}u$_2u H2HEIH׸2HE<}u$52u H2HEH2HEEH`HHEH5޸2H='2HUn>DžHc_H}Mٟ/u]ED] @HHcHEH@EH@E}~w/HdHH<H?HpHDžQ)Ékd)‰HcƋ @HpHDžQ)HcƉHHHHc@DžlH=602?HH`HcH52H=X2L2)H`HcH52H=[2;H0t9DžHĠ[A\UHSH8EH 2H2HHH@8EH2H2HHHH@PH2}uFE5MH2H2HHHH@XHc`E}~yEjEHH@H5R2H=S2HMY?ADP ALONCOLODISPENVEHATOHETELABELSPLMARGMETAMONONET NEWMNOHANOLANOPAOCTAPAREPERPPLANPLUTPOLYRESDRINGSTERTAPETME C H OTHALLMETNORACCCIFLOCNHASUPOFFON RATINVUNIXR XROYR YROZRZROBEEDISARUATOBONCELFLAIGBIPRPARRADRGBSYMUIJEND X (':: Data Set ', A, /)('** ', A)(':: Rounding Range 1 :', I3)(':: Saved: ', A)(':: No more than', I3, ' Atom Types allowed', ' on DOAC card', /)(':: LSPL/RING/FIT/LINE calculation will be included in ', 'next CALC GEOM/INTRA run', /)(':: No more than', I3, ' Atom Types allowed', ' on (IN/EX)CLUDE card', /)(':: Escape EXIT from PLATON - ', I4, ' Pages', ' on FILES ', A, '.lis', /)SPG('Atom Label DFN A S P H C R T M P D A A H O P', ' U L N')33>(/, A, /)  (I4, 1X, A, I4, 5I2, 2I3, 5I2, I3, I2, I3, 3I2, I5, I2)('CELL ', 3F10.4, 3F10.2, A)oBy(/, ':: ', A)('INTRA BONDS for Dist(I-J) < RC(I) + RC(J)', ' + TOLA + (TOLEA/TOLCUO)')K(':: ', A)('INTER CONTACTS for Dist(I-J) < RW(I) + RW(J) + TOLR')('TolA [=PAR(2)] = ', F5.2, ' Ang., current INTRA tolerance')('TolCuO [=PAR(542)] = ', F5.2, ' Ang., add for (Cu...O,N) Contacts')('TolEA [=PAR(26)] = ', F5.2, ' Ang., add for (Earth)Alkali- non-metal contacts')('TolR [=PAR(3)] = ', F5.2, ' Ang., current INTER tolerance')('Element Covalent(RC) van der Waals(RW) Current')(A, 1X, 4(4X, F10.2))('Atom', 8X , 'U1', 6X, 'U2', 6X, 'U3', 8X, 'U(eq)', 5X, 'U3/U1')(A, 1X, 3F8.4, 3X, F8.4, F10.2)(':: No ATOMS supplied as yet')ySPGR P1(':: SPGR P1 Substituted', /)SYMMLATT 1~wNORM(':: Transformation on input data with Det =', F6.3, /)(':: Transformation for x,y,z coordinates', /, ':: (', 3F8.4, ') (x) ', F10.4, /, ':: (', 3F8.4, ') (y) +', F10.4, /, ':: (', 3F8.4, ') (z) ', F10.4, /)VDWLIST RADIIRANOMITETOCTLAB(/, ':: Old/Current Label Size =', F5.2)( ':: New Label Size =', F5.2, /)PRIREVPROWINMIN(/, 'W: No SU''s on parameters supplied on input', /)OMEGA(':: Bond Type/code = #Lines Bond Radius (Ang)')(/, ':: ', A, /)(':: Normal ', I5, I9, 9X, F6.2)(':: To H ', I5, I9, 9X, F6.2)(':: To Metal ', I5, I9, 9X, F6.2)PLOT('ERROR IN RECORD: ', A)(':: SHELXL HKLF Matrix:', 9F6.2, /)(/, ':: Determinant TM = ', F10.5)CANNOT INVERT METRICAL MATRIX(':: Coord. Cell:', 3F10.3, 3F10.2, /, ':: Refln. Cell:', 3F10.3, 3F10.2, /)(/, ':: AtomType EllipsoidType NumberOfShadeLines', //, ':: C ', I10, 10X, I10, /, ':: H ', I10, 10X, I10, /, ':: Other ', I10, 10X, I10, //, 'Note: Ellipsoid types: 0 = Principle Ellipsoids, ', ' 1 = Envelope Type', /)CANNOT INVERT ORMA(/, ':: Volume From ORMA =', F10.1, ', Please Check')ABSGAUSSABSTOMPAVALIDAVFEXPECTABSPSIEXITRESTART('>> RESTART <<').chk(/, ' >> CIF-Validation-Check Result on ', A)/LISTNOCHECKMULABSDELETE_sx.hklOBSsty(2A)(6F10.4)('N')(A, 4F10.5)('END', /, 'END')(//, 'Generated INPUT for Structure Tidy on: ', A, /)(/, ':: No CELA & CELB Data given for STRAIN Analysis')WITH('ANGLE (', 3I3, ') (', 3I3, ') =', F10.2, ' Deg.')FITNATADPCOLOR(':: Unrecognised keyword or label (ignored): ', A, /)(':: AUTO EXEC: Calc Intra',/)(':: Automatic join instruction',/)[\CARres(':: Rounding set to OFF') 'NOM NOA(??L>>@@fff?@@zD?o: A>@?@4CqO@NP@NP@P@ Q@Q@T@qO@U@DU@V@DY@PY@\Y@Y@Y@#[@\@A['AqO@FAA%A]@]@`@1a@a@a@a@)b@ Q@b@@Ƈ@߇@?@A@^@^@^@P@@@)b@w@@:@`@v@@@@@@@`@T@c@^@ԫ@@@@T@d@s@@r@@@@@@@@@@@qO@qO@@J@@!@2@A@P@@R@@@q@@%@4@@@,@AqO@qO@O@qO@qO@qO@@U@qO@qO@qO@qO@qO@qO@qO@@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@qO@Q@qO@qO@qO@qO@qO@qO@qO@qO@qO@,@qO@qO@qO@@qO@@S@@@@@@@@d@x@@@V@@qO@d@s@@@@@@h@@w@@*@H@qO@f@@ @|@@^@@qO@@@@qO@qO@qO@@qO@qO@qO@qO@qO@qO@@@k@@A@@@@ AA%A7 A( A A!A_ A.AA\A\AA A.A_ AAAAAA AA)ARAaApAA!A AAAqAARA AAAkAAA\AA+AwAA~AAAAAAbAqAAAAA\AkA\AAAAAA]AlAAAA\AAAApAAA]AlA{AAAAPA_A*AMA6*A'A'A6*A6*A(AE*A/A,*A(/, ':: FATAL attempt to EXCEED the max.ATOMS limit:', I5) N'(//, ':: Label ', A, ' pre-occurred '/)(//, ':: Unsuitable Keyword/ATOM label : ', A, //, 3X, 'Legal are: C, H999, O(3), FE(77)', /)G(':: U/UIJ/SUIJ/B/BIJ/SBIJ/ label: ', A, /, 4X, 'inconsistent with ATOM label: ', A, /)(':: Error - Not Enough Data Items on Input Line:', /, 3X, A)1(':: Following data will be skipped until End-Of-', 'Section')(':: Error - Invalid Element Symbol: ', A)(':: ** Instruction N.O.K. ** :', A, /, ':: Check also for mistyped ATOM labels and ATOM types')(':: Too many ATOMS specified, Max.Nr:', I5)(':: FVAR - error')(':: Population parameter OVERFLOW')(':: Instruction ', A, ' NOT allowed at this point')(':: * The PLOT instructions should be given after the', ' execution of ', /, 4X, 'the -CALC INTRA- instruction')(':: Specified RESIDUE number:', I3, ' NOT present')(':: TRNS (FIX) instruction N.O.K.')('E: Translation code [', 3I3, '] out-of-range -4:4', ' for ', A)(':: Subkeyword NOT Acceptable')(':: Void-array overflow, Raise NVD to value > ', I7)('!! Error: Input and Output with the same ')(':: Not enough storage available to handle OVERLAP')(':: Too many axes found. Rerun with obl. ang. <', F4.1)(':: Too many independent solvent areas')(':: STOP LMX/PLA091')(':: Overflow in VOID/SOLV routine (NP1)')(':: No SYMM matrix allowed with TRNS option')(':: ARU-code not representable (out-of-range)')(':: CALC TMA not allowed after previous CALC INTRA')('E: Too many FVAR - parameters (increase NP25)')(':: No CALC INTRA or GEOM after previous (implicit) ', ' CALC INTRA allowed')('E: Non-Recoverable problem in routine PLA', I3.3)(':: CALC SOLV/VOID incompatible with ANGSTROM mode')('W: Negative Distance Detected (i.e. Origin Outside ', 'Xtal)')('E: No Mu-value provided')('E: Unknown Element Type on SFAC line, Fatal')('W: No Valid Direction Cosine or Psi-values Found', /)('W: No Valid Psi-scans Found')('W: No Reflections Supplied !', /)('E: I Can''t accept transformations on hkl with a', ' NEGATIVE Det. ')('E: Unknown ELEMENT Type on SFAC')('E: No Valid Atoms found on Input File')('E: No ', A,'.hkl or ', A,'.fcf Reflection file present')('E: No ', A,'.hkl Reflection file present', /)('E: Something wrong with', I5, ' input U/Uij(s) (incomplete?)', /)('E: SFAC data incomplete or missing on shelx.res/ins file' , ' for: ', A, /)(':: No proper wavelength (Ag,Mo,Cu) recognised (', F8.5, ')')('E: Void TOO LARGE to be Interesting; Search Aborted', /, '(at own risk: SET IPR 491 1000000 before SQUEEZE)')(/, 'E: Scratch Array Overrun in PLA152 (Fatal)', /, ' Use larger program version i.e. NP1 ', '> ', I9, /)&(/, 'E: Insufficient Data on UIJ/SUIJ - CIF-Input for ', A, /)(/, 'E: Insufficient Data on ATOM - CIF-Input for ', A, /)%(/, 'E: Symmetry Problem in PLA270', /)(/ )('E: SYMM-LABEL PACK PROBLEM')('E: No Reflection Data Available')('E: No Direction Cosines or Psi found on Reflection Data')('E: Label Alias Overflow: TRY: SET IGBL 61 1')!(/, ':: CELL PROBLEM')"(/, 'CIF-LINE LONGER THAN 2048 CHARACTERS')#(/, 'CIF-LOOP PROBLEM')(//, 'E: READ ERROR - FATAL', /)('E: NSP-Problem in PLA024: Nr species too large')('W: Incorrect Number of Numerical Arguments on TRNS/TRMX')('E: Check Data Type (cif,res,spf,pdb) of the Input', ' (TITL missing?)')(/, ':: HKLF 4 Style Reflection File Needed', /)(/, ' >> More than', I5, ' Aliases. Aborted') ;E,(/, '** Unsuitable File Type combination for SQUEEZE', /, 'Valid File Combinations: ', /, '(Note: CIF with embedded .res & .hkl)', /, '1 - 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')(/, ':: RES File (.ins or .res) INPUT only !')(/, ':: Determinant for transformation = 0.0', /)(':: Last Line(s) Ignored', A, /)(':: EXIT Statement Executed for: ', A)(':: END Statement Executed for this Entry')SUMMARY (//, 58X, 11('='), /, 57('*'), ' N O T I C E ', 50('*'), /, 58X, 11('='), //, '- PLATON Reference : Spek, A.L. (2003). ', 'J. Appl. Cryst. 36, 7-13.', /, 21X, 'Spek, A.L. (2009). ', 'Acta Cryst. D65, 148-155.', //, '- Output Values (Esd) may ', 'have been set to 99, 999 or 9999 to Avoid Format Overflow', //, '- Derived Parameter SU''s (= Esd''s) may be Incorrect in', ' Cases where Covariances in the Atom Parameters should have', ' been taken', /, ' into Account (e.g. Those Involving Atoms', ' That were Refined with Constraints)', //, '- ROUNDING, in', ' particular of the Input Coordinate Data, may give deviating', ' values for derived geometry parameters.', /, ' However,', ' differences should be within the associated esd-range.', //, '- PLATON is NOT a Finished Program. The Implementation of', ' Additional Options is Planned. Some of the More Advanced', /, 2X, 'Features are Experimental and may Contain Loose Ends.',//, '- The Communication of Glitches Encountered will be', ' Appreciated: E-mail: a.l.spek@uu.nl', //, '- Recent versions of PLATON may be obtained from', ' http://www.platonsoft.nl/xraysoft', //, '- More INFO', ' can be found on http://', A, //)(/, 'Summary and Remarks : N = NOTE, W = WARNING, E ', '= ERROR', /, 80('='), /)('W: No wavelength given.')('W: No Cell estimated standard deviation (CESD) given.')('W: NOMOVE option used.', /, ':: >>> WARNING:', ' ''CONNECTED INPUT SET'' is assumed to be TRUE', /, ':: >>> The Network Analysis may be INCORRECT when this', ' assumption is FALSE')('W: NOSYMM option used. (No Symmetry applied)')('N: Maximum Residue Number Reduced', ' (Round ARU to 0.1 units)')('N: ADDSYM finds additional (pseudo)symmetry in the', ' structure (please check!)')('W: Look carefully at the approximate inversion', ' symmetry reported by ADDSYM')('W: Look carefully at the (approximate) Translation', ' symmetry reported by ADDSYM')('N: No S.U.''s (esd) on observed/calculated parameters.')('E: Maximum residue number exceeded.')('W: Coordinates do not form a Connected Set')('N: SHELX-style data input.')('N: No Explicit space group name specified')('N: Maximum allowed number of residues reduced')('N: DISORDERED structure - ATOMS with Pop. .LT.', ' 1.0 are not moved or as a group.')('W: Unit cell contains non-integral number of atoms', ' (please check).')('N: No-Hydrogen atoms in this structure')(80('-'))('W: Structure contains', I3,' isolated H-atom(s).')('W: Structure contains', I3,' isolated O-atom(s).')('W: Structure contains', I3, ' Intra/Inter contacts', ' < Sum(vdWrad) ', F5.2, ' A (max ', F5.2,')')('W: Structure contains', I3, ' Intra H..H contacts', ' < Sum(vdW-rad) ', F5.2, ' A (max ', F5.2,')')('W: Structure contains', I3, ' Inter H..H contacts', ' < Sum(vdW-rad) ', F5.2, ' A (max ', F5.2,')')('N: Number of Isotropic Non-H Atoms ', 39('.'), I5)('N: Number of positions fixed with TRNS by user ', 27('.'), I5)('N: Number of moved primary input atoms: ',34('.'), I5)('W: Low density (check!) of ', 38('.'), F8.3, ' gcm-3')('N: Input Data following TRNS ', '[e.g. (CELL/CESD)/SPGR/COORDS/' ,'UIJ)] have been', /, 4X, 'transformed according to the ', 'specified Cell Transformation Matrix: ', 3(/, 20X, 3F10.5))('N: Input data (COORDINATES) have been transformed', /, 4X, 'according to additive coordinate shift vector: ', /, 20X, 3F10.5)('N: Number of deleted ATOMS from input stream ', 29('.'), I5)('N: Number of detected and excluded disorder', ' operations ',14('.'), I5)('N: Number of Unspecified Non-H Displacement ', 'Parameters set to U =', F5.2, 1X, 3('.'), I5)('N: Number of Unspecified H Displacement ', 'Parameters set to U =', F5.2, 1X, 3('.'), I5)('W: Number of valency check faults for H & C ', 30('.'), I5)('W: Number of unusual bond angle faults ', 35('.'), I5)('W: Number of Carbon Atoms with missing H-atoms ', 27('.'), I5)('W: Number of (Carbon) Atoms with no sp(x) ', 'assignment ', 21('.'), I5)('N: Number of Ignored Lines on INPUT ', 38('.'), I5, /, 10X, 'of which blank in column 1 ', 37('.'), I5)('N: Number of modified (= # ) ATOM labels ', 33('.'), I5)('W: Number of unusual anisotropic displacement ', 'parameters ', 17('.'), I5)('W:', I5, ' Times MOL-list overflow. Results ????')('N: Total Potential Solvent Accessible Void Vol ', 18('.'), F8.1, ' Ang^3')('N: Electron Count / Cell =', I7)(/, 'W: # MAXPATH EXCEEDED IN R/S-Assignment Routine =', I3)('N: Number of Unrecognized (CIF) Keywords ', 33('.'), I5)('N: Number of Non-HBonded D-H atoms ', 39('.'), I5)('W: array OVERFLOW in INTER-mode (Results INCOMPLETE)', ' Code nnmmkk =', I8)('W: Number of out of range ARU-coding problems =', I5, /, ' Analysis of Inter Contacts may be incomplete')(/, 80('='), /)14zz123(/, ':: Input Xtal Data from File ', A, ' - Data Type ', A, /)(':: Input Refl Data from File ', A, ' - Data Type ', A, /)(':: SHELXL.INS (From CIF data) on: ', A, /, ':: SHELXL.HKL (From FCF data) on: ', A, /)_sx.ins_sq(':: NORMAL END of PLATON :', I6, ' Pages on:', /, ':: ', A, '.lis (ASCII, 132 Characters Wide)', /, ':: ', A, '.lps (PostScript Version of .lis)', /, ':: ', A, '.pdf (PDF Version of .lis)', /)(':: NORMAL END of PLATON :', I6, ' Pages on FILE ', A, '.lis', /)(':: ABNORMAL END of PLATON :', I6, ' Pages on:', /, A, '.lis ASCII)', /, A, '.lps (PostScript)', /)o:'7B??XA1A1AY2A93A3A4AM5A5AR6A6A7A7A 8AXA8A 9A9AK:A:AI;AXA;A1A?Ae?A?A/@A2AAAAAAaBABA+CACACAZDADAEA-FAFA.GAGAdHAHADIA5KAKAJLALAMAyMAMANAPAfQA2RARASAhSASAXA5TAUAUAVAVA@WAWA(':: OMEGA File on :', A, '.ome')(':: SPF File spf on :', A, '_p.spf')(':: CSD-QUE on :', A, '.que')(':: SPGR.PAR on :', A, '.par')(':: SHELXL res on :', A, '.res')(':: PDB-FILE out on :', A, '.pdb')(':: *** FILES for Refinement based on SHELXL20xy ***', //, ':: SQUEEZE ins on :', A, '_sq.ins', /, ':: SQUEEZE hkl on :', A, '_sq.hkl', /, ':: SQUEEZE fab on :', A, '_sq.fab', /, ':: SQUEEZE cif on :', A, '_sq.sqf', /, ':: SQUEEZE xyz on :', A, '_sq.sqz', /)(':: SHELXL.INS (From .res in CIF) on :', A)(':: SHELXL.HKL (From hkl in FCF) on :', A, /)(':: SHELXL.HKL (From .hkl in CIF) on :', A)(':: SHELXL.FAB (From .fab in CIF) on :', A)_sx.fab(':: SUPP. Mat. on :', A, '.sup')(':: CIF/ACC-File on :', A, '_acc.cif')(':: CheckCIF out on :', A, '.chk')(':: CheckFCF out on :', A, '.ckf')(':: SAR-File on :', A, '.sar')(':: ASYM -hkl on :', A, '.hks (# refl. =', I7, ')')(':: POWDER cpi on :', A, '.cpi')(':: FCF-CIF cif on :', A, '_p.cif', /, ':: FCF-CIF fcf on :', A, '_p.fcf', /)(':: MULABS hkl on :', A, '.hkp')(':: ABSSPHER hkl on :', A, '.hkp')(':: ABSPSI hkl on :', A, '.hkp')(':: ABSTOMPA hkl on :', A, '.hkp')(':: ABSGAUSS hkl on :', A, '.hkp')(':: PSIDIR hkl on :', A, '.hkp')(':: SHXABS hkl on :', A, '.hkp')(':: HKLF5.HKL on :', A, '.hkp')(':: Expanded Coordinate Set (shelx-style) on: ', A)_exp.ins(':: Expanded Reflection Set (SHELX-Style) on: ', A)_exp.hkl(':: HKLF3.HKL on :', A, '.hkp')(':: GENERATE hkl on :', A, '_gener.hkl(# refl. =', I7, ')')(':: ASYM hkl on :', A, '.hkp (# refl. =', I7, ')')(':: HKLTRANS hkl on :', A, '_trans.hkl', /, ':: HKLTRANS ins on :', A, '_trans.ins')(':: HKLF4.HKL on :', A, '_sx.hkl')(/, ':: Modified SHELX-File on ', A, '_new.res')(/, ':: POV-Ray File on :', A, '.pov')(':: RASMOL(pdb) on :', A, '.ras').lps_sq.lpsps2pdfPS2PDF.lps .pdf_sq.lps _sq.pdf(/, ':: Journal File on :', A, '.pjn', //, ':: Normal End of PLATON/PLUTON RUN.')(':: Fourier3D on :', A, '.fou')(':: Solv3D on :', A, '.slv')(':: Flip Results on: ', A, '_flp.res', ' - Concatenation of Flip-maps', /, 20X, A, '_sol.res - Concatenation of Solutions', /, 20X, A, '_res.res - Best Solution')(A,'_res.new')(20X, A, '_res.new - Updated version of ', A, '_res.res')AAA%AAAkAAAAAAAABCDEFGHIJKLMNOPQRSTUVWYZabcdefghijklmnopqrstuvwxyzplatonpluton-pcifchk-us -shelena -kstidy -Yflipper -Zhelenacad('PLATON-Version=', I10)zz12345.zzz(' ==== >>> Cannot do -u !!! - CIF not Recognized', /)(' ==== >>> Cannot do -u !!! - no check.def found', /)CALCPLOT ADP COLORCALC ADDSYMCALC SQUEEZETABLE SUPCALC SOLVASYM GENERATECALC GEOM CSDCALC ADDSYM SHELX NOSFASYM AVF VIEWCONTOUR DI TNCONTOUR FO TNCONTOUR SQ TNCONTOUR PT TNCALC GEOM SPFCALC GEOM SHELXCALC GEOM RENUM SHELXPOWDER IOBSROTMATPOWDERASYM AVF VALIDASYM VALIDTABL ACCCALC VOIDCALC ADDSYM EQUAL SHELX NOSFEXORFLIPCALC DIFFCIF2SHELXLBIJVOET('HYBRID', I3)('::', 29X, 'S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s', /, '::', 1X, 24('*'), 2X, 'CALC for an exhaustive geometry calculation', /, '::', 1X, '* PLATON *', 2X, 'PLOT ADP for default labeled ORTEP-look-alike', /, '::', 1X, '* ====== *', 2X, 'TABL CIF for an Acta Cryst C CIF-file', /, '::', 1X, '* A Multipurpose *', 2X, 'LEPAGE to check for higher metrical symmetry', /, '::', 1X, '* Crystallographic *', 2X, 'CALC ADDSYM for a check for MISsed SYMmetry', /, '::', 1X, '* Tool *', 2X, 'CALC NONSYM for a non-cryst. symm. check', /, '::', 1X, '* -- *', 2X, 'CALC SOLV to search for missed solvent areas', /, '::', 1X, '*(C) 1980-2014 A.L.Spek*', 2X, 'CALC SQUEEZE to handle disordered solvents', /, '::', 1X, '* -- *', 2X, 'PLOT NEWMAN for NEWMAN-Projection Plots', /, '::', 1X, '* version :', I7, ' *', 2X, 'LIST RADII for current radii list', /, '::', 1X, '* scratch :', I5, 'MB *' 2X, 'HELP for Available Instruction Information', /, '::', 1X, 24('*'), 2X, 'PLUTON to enter the PLUTON sub-program')END(/, ':: Warning: no ATOMS given yet')AAӻAAmAAAɼAAA%ASAAAAAAAݽA AZAAAGAuAAAѿAAA-A[AAAAAA-AAAA-AoAAAA'AUAAAc(':: GGIP(', I3, '): ', A)data_TITL_data_CSD_CIF(/, ':: Restricted CIF-File Format assumed', ' (Automatic NOMOVE effective) ', /)('>>',A) REM MESSFILEENTR(':: Def:', A)(':: SEx:', A)TEXT A?globalMIF_('W: CIF Data_Record with no Data: Skipped', //, ':: New Data Set ', A, /)ENDSTITL loop_stop_R(':: OVERFLOW PROBLEM in RECORD:', /, A, /, A, /, '... etc ...', /, ':: RECORD TRUNCATED to 80 Characters', /)('OVERFLOW', /, A) ' ? ' # ATOMHETA(12X, A, 11X, 3F8.0)('Atom ', A, ' - Skipped')ANISOU(6F7.0)ADDCRYSTCONECTMASTERHEADERREMARKCOMPND(/, ':: PDB Type File Format Assumed (HEADER/CRYST)', /)@FN NO (':: No Entries on File (Instruction Ignored)')(I2, 1X, A, 2(I3, I7))#_publ_requested_categorydata_cell_length_a?('Count Number of Entries on Input:', I6)(I5, 1X, A){>Continue Listing (Y/N[Y])(/, ':: Entry not found (', A, 2I10,')')2?ff>@_shelx_refln_list_code3LIST34LIST45LIST56LIST68LIST8_refln_F_squared_calc_comp1LIST7# h,k,l, FoNRCVAX# h,k,l, 10*FMOLENCRYSTALSCRYSTAL# h,k,l, Fc-squaredTEXSAN3TEXSAN1_refln_intensity_measJANA2_refln_XD_refine_codeXDCrystalStructureRIGAKU_refln_F_squared squaredTEXSAN2RAELSMolEN1JANA1XTAL-FHKL-EXTEPSHGL Click on Unique Atoms to be OmittedB?]@?r1?L=r1@L>@ A @?>A=B>@> #<Aq= ??ff&?Implement new Sublattice ? (y/n[N])Implement CALC ADDSYM EXACT Mode ? (y/n[Y])Continue (Y/N[Y])Hit RETURN to ContinueEnter # of ENTRY or Continue (Y/N[Y])[NEXT][CALC][END][EXIT]OFF RENAMEHFIXANIS('Position', I3, A)(80X, /)('>> LRET =', I2, ', >>', A)?@o:?@OBNo Classic Hydrogen Bonds FoundClassic Hydrogen Bonds Found (See Listing for Details)No Solvent Accessible Void FoundSolvent Accessible Void Found (See Listing for Details)No Obvious Additional SymmetryAdditional (Pseudo)Symmetry Found (See Listing for details)No Proper Reflection Data Available !Label Conflict, No Substitution !Requested Program not Accessible !Instruction IgnoredDIRDIF PATTY for HEAVY ATOM STRUCTURES ONLY !No Model-data found for DIRDIF/ORIENT-runProblem in DIRDIF (See tm/sg/dirdif08/lis1 for details)DIRDIF not Available (or accessible) ! SIR nor Available (or accessible) !SHELXS not Available (or accessible) !No (more) NEWMAN, RING or PLANE data (Rewind)? No Crystal Description Available !No Cell data yet !Automatic Invert to enantiomeric space groupSpacegroup not acceptable, try againSPGR # Out of Range [0:NP42], try againTRMX nor acceptable, try againSPGR-Routine cannot identify appropriate space groupFormula Requires more Element-number pairs - retryNo Quest for Polymeric structuresUnsuitable Instruction. IgnoredSHELXL not Available (or accessible) !HFIX-Instruction Valid for RES-files ONLYAutoMolFit not possible for this residue pairUnresolved problem in SIR97 (see tm/sg/sir for details)Missing Element(s) in Formula (Enter New Formula)No Coordinate Data found in Current Input FileNo Direction Cosines foundAn Editor will be invoked prior to the SHELX launchTwin[Matrix NOT Acceptable (Determinant = 0)SHELXL-Problem, No Suitable Res-file Result of Calculation on .lis & .lps FilesRENAME-function valid for RES-files Only !! Incorrect Plane Definition. Try Again.No TLS-Analysis for Polymeric or Disordered StructuresANIS-Instruction Valid for RES-files ONLYClick on ARU-Code to ADD ARU to ORTEP PLOTNo Mu-value given !!Validation requires NOMOVE mode !!Problem/Error in JOIN Instruction !!Error - Not Enough Data Items on Input Line !!Error: Requested Data Entry not Found. Try Again.No Matching Reflection Data Set Found on Reflection FCFNo CAVITY'S Found in this StructureLabel Conflict, Special Substitution !SIR2004 nor Available (or accessible) !SHELXD nor Available (or accessible) !Insufficient Space for Coordinate ExpansionRequested SIR version not found !No Bijvoet Pairs found !SHELXT not Available (or accessible) !SIR2011 not Available (or accessible) !Click on 2 ATOMS to JOINClick on 2 ATOMS to JOIN DASHClick on 2 ATOMS to DETACH Click on at least 5 Atom Pairs to FITClick on Atom to SELECT PatternClick on LABEL [Lower Left Corner] to be DELETEDClick on (RED) LABEL to INCLUDE LABEL againClick on LABEL [Lower Left Corner] to REPOSITIONClick on LABEL [Center] to REPOSITIONClick on ATOM to be RENAMED (or RETURN for ATOM loop)Click on ATOM to be DELETED [or enter instruction]Click on TEXT [Lower Left Corner] to REPOSITIONClick on Text [Lower Left Corner] to be DELETEDClick on ATOM as ZOOM CENTREClick on Atom for GEOM CalculationClick on 2 ATOMS for DISTANCEClick on 3 ATOMS for ANGLEClick on 4 ATOMS for TORSION ANGLEClick on 2 ATOMS for LINE 1 and 2 ATOMS FOR LINE 2Click on 2 ATOMS for VIEW LINEClick on 3 ATOMS for VIEW PERPClick on 3 ATOMS for VIEW BISECTClick on Atoms Defining Plane (or Dist/End)Click on Atoms Defining Planes (or With/End)Click on FROM Atom Followed by TO Atoms and ENDClick on Atoms Defining Cg Terminated with ENDClick on ATOM to Select Color(A, '[', F4.2, ']')Click on TEXT [Lower Left Corner] to Change SizeClick on ATOM for ANIS [or EXIT] Click on ATOM for HFIX (or RETURN for loop over ATOMs)Click on ATOM for 'CALC COORDINATION atom'Click on ARU-Label for ARU to be ExcludedClick on ATOM to change Atom-Type-Color to Click EXIT to Terminate ORTEP/ADPSAVE-mode Loop (Click on PREV, NEXT or EXIT to escape)Click on END to return to System-Sp@@ggBXBXBXBXBYB6YBTYBrYBYBYBYBYBZB&ZBDZBbZBZBZBZBZBZB[B4[BR[Bp[B[B[B[B[B\B$\BB\B`\B~\B\B\B\B\B]B2]BP]Bn]B]B]B]B]B^B"^B@^B^^B|^B^B^B^B^B_B0_BN_Bl_B_BBWCREFL0MAX FROMPLATONNPPANOMSTEREO RGSTEREO RBSTEREOSTEREO S\VIEW UNITUMENU OFFL1MAX LOGRELINK BACKRELINK FORWARD$%RADN FOPTCALC RDFWGHTCALL ADDSYM PLOTIOSLIMUEXCLUDE HINCLUDE HEXCLUDE CHINCLUDE CHEXCLUDE DHINCLUDE DHRVIEW MINTMIN TREEEDITRESFSADDSYM SHELXIOSWLIANOM 1.5418_SOLID STICK VIEW XOTMAX ABSNONEREMOVEDIADDSYM EQUALSIGLIANOM 0.71073ROD VIEW YOTRMXSPGRXTALSQLSLIANOM 0.56086CPK CPK STICK XVIEW ZORADIUSFORMULASHELXS86CELLHELENATWINON SELECTMU 1.5418STRAW NVIEW AFACEMURSHELXS97 TREFSHELXS97 PATTSHELXDSHELXTFLIPPERREVERSEMU 0.710737O]LABEL ONVIEW BFACE8GRIDDIRDIF PATTYDIRDIF ORIENT('STLM', F10.2, 5X)SIGMAVARIANCEMU 0.56086DEFINE(10(A, 1X))(VIEW CFACEFIT 1 2FACESIR97SIR2004SIR2011SET IPR 656 1VIEW INVERTLIST CELLHELPDELF EXORSEXORDF3DSET IPR 656 2('NTRY', I10)VIEW LINE INOEXPANDRR 1('SHELXL ISO', I3, 1X)SET IPR 656 -1('NLOOP', I10)('>> Labels may be moved by ''clicking'' on them', ' (When in LabPosOn-Mode)', //)WPERP RADII BONDSLIST ARU('RCELL ', 3F10.6, 3F9.2, F10.5, A)RR 2('SHELXL ANISO', I3, 1X)SCALRESOLUTIONSET IPR 656 -2('NSOLVE', I10)UNIT ONUNIT OFFBISECT ('CELL', F9.5, 3F9.4, 3F8.2, F12.2, A)LIST SYMMRR 3TWINMATPLATON CSD('DELTA', F10.3)ARU RESTORE('ARU NONE ', I5)LABEL ARUUNLABEL ARULIST ATOMSLIST UIJRR 4HDIFRPLUTO('PERC', F12.3)GJOIN RADII INTER HBONDSJOIN RADII INTER XBONDSL`,LABEL UNITUNLABEL UNITPLOT POVLIST FLAGSRR 5('SHELXL HATOM', I3, 1X)CONTOUR PT('ZROT ', F10.2)ZONESLOPE('UISO', F10.3)SCATTERHARU NONE 1555ARU UNIQUE('PACK RANGE', 6F6.2)LABEL ATOMUNLABEL ATOM('SET WINDOW', F8.2)RR 6('SHELXL WEIGHT', I3, 1X)CONTOUR DFNEXTLOGLOGLINEARLABEL OFFPORTRAIT('Coordination Radius =', F6.1, A)CANDPRR 7PLUTONCONTOUR FONUVALSTANDARD('CROTY COLOR', F8.2)CGENTRY('SET REVERSE')('Min. QPeak Height', F6.2, ', Min. QPeak Dist.', F6.2, A)RR 8('CROTY ', F8.2)PLATON ADPCONTOUR SQSWITCHYESRR 9(A, 'ROT', I5)INVERTHFREECALC ADDSYM PART 1CALC ADDSYM PART 2('VIEW CUR ZROT', I5)RESETSET META PSSET META HPGLASYMASYM VIEWBROWSE PSCL CALC ADDSYM EQUALREDUCED('VIEW CUR YROT', I5)SQUEEZEFCFLASEROMITXROT 10YROT 10ZROT 10CALC ADDSYM ('VIEW CUR XROT', I5)('ENTRY', I6)('TolA =', F6.2, ', TolM =', F6.2, A)PLATON ADDSYMPLATON SOLVBROWSE LPSCGLSACALC ADDSYM EXACTSHOWBOX OFFBOX ONOMIT OUTSIDE -0.1 1.1 -0.1 1.1 -0.1 1.1OMIT OUTSIDE 0SET REVERSEREPORTBROWSE LISSHELXLCALC ADDSYM PLOTCONTINUEPLOT PDBDISTRENUMPRUNELRESSHXLPSUPDOWNHKLFCONVERGENOSKIP!QUIT@> A=@?>L> @>L=B@?Bff>@@?@>GUU@ #<??A ?jBxjB2pBzBB[BBBfBB]BBBBDBBBBBBxBBCC"C"C#pBjBjBjB kB-kBNkBokBkBkB.lBOlBplB#pB#pB'ClBmBmBmB nB3nBnBnB#pBoB6oB#pBnoBoB#pBoBoBoBpBzBIpBpBqBqBqBrB,rB@rBprBrBrBSsBzBsBzBsBtBtB uBTuBuBvBwBxBpyByBzByBzBZzBzBzBzB BzB&{B)|B|B|B|B|B$}B^}B}B~B0~B Bt~B~B~BBBB3BfBB BɁB݁BB BiB BB΂BBBLB0BXBVBXBBBBB(BXBB…BLBBLB*BCBBLBBBBLBDBSBBLBLBLBBB$B8BBrBBTBBJB^B|BTBB܌BBABBBgBBڎBBB$B8BnBB̐BېBBBBBBrBBBBԑBB`BB~BBB̓BB.BhBBBBҔBB]BBBB#BBBBϗBBBBOBBBBuBWBBBBBB͙BBBB-B]BWBWBBǚBBBBWBWBWBBWBǜBۜBWBWBWBBWBWBWBCBvB}BBMBBBўBB B;BB2BvBvBbBBBBBBvBvB>BfBBBvBvBvBBvBvBNBbBNBBKBIBKBBB BCBsBBBBNBNBMBrBBB'BNBNBWBBBȫB BNBNB:BBtBBBB3BGB[BoBBBޯBBB%BBB;BB˱BBBBTBhBBBBBBBBBȵBzBB8BB۷BB$BDBbB B:BBqBBB޹BBBBBBBB@BBBBBBԻBBBB۽BB"BrBBBBBBBBBBBLBBBBB"BBBBBBBBBB5BBBQBBB@BTBkBB,BBB5B1BkBBBB5B5B5BB5BBB5B5B5B BFBvBB[BBBBBBB'B@BvBBBBB%B9B_BBBBBBBB'CBBBBBBBB)B_BqBBBBBBHBBBBBB1BWBBBBBKBB8BhBBBBBBBBBB BB BBB B BBBWBuBBB BBBBBB B B BB BBB B B B BNB BB BBB1B\B\B\B\B\BB1B1BB'B=B[BBoBBBBBBB2BBB BBBB9B}BBBBB*B*BBBoBB B-BBB'BBBBBBBBBfBBBB(BXBBBBBBBBBBBwBBBB7B]BBBBBBBBB B BBB BPBBBBB"BB"B"B"B"B"BBFBBB+BBB"B"BBB9BMB"B\BB"BZBBB"B"B"BB"B"B"BBCBCCCCCBBB BC*BZBCCxBsBBBCBCCC$CTCCCCCCC CC>CCCCCCC CY C C CCC C0 Cf C CC C CCC.CcCCCwCCCCCC:CCCC7CCCCCGCeCCCCC0CCCCCCCCICC]CCCCCC"C9CCCCCCCCCC"CXCC"C"C C4CHC\CCCC"C C^ Cr C"C C C0!C!C!C "CK"C'C"C#C#C#C#C#C#C"C"C$C$C$Cd$C$C#%C7%C%C%C%C%C%C&C'C&C&C&C&C&C'C!'C2'CC'CT'Ct'C_?*******Cg?(/, ':: PLATON may be run without graphical-menu ', 'with ''platon -o xxxx.yyy'' ', /)P.L.A.T.O.NP L A T O Nl@`@A Multipurpose Crystallographic Tool?y@(C) 1980-2014 A.L.Spek - Version: >@[WEB:]('Xtal Data (', A, ' ) ', A, '- Set', I5, '(', I5, '): ', A)=DIR-COSABS-PSINO-DIRC('Refl Data (', A, ') ', A, ' [ ', A, ']', 2X, '(', I2, '): ', A)@('No Refl_Data on ', A, ', .FCF, .fcf or .hkl')('http://', A, 'PLATON-MANUAL.pdf')>*('http://', A, 'PLATON_HOW_TO.pdf') ANo check.def file found for CIF-Validation GRAPHICS GEOM-CALC VOIDS FLIP SYMMETRY ABSORPTION REPORT MISC-TOOLSINO PROPER INPUT FILE FOUND333?@NO ATOM DATA, FACES OR CELL FOUND!,@TO PROCEED"Enter 'FILE filename' via Keyboard#or Enter Data via Keyboardor Click on HELP for INFOBrowser STARTUPBrowser ->>> ..... more (Y/N[Y])?|B@ @`@@33@?AAffAffA@33@0ApA=@ffA@AHA`AxA ACOLOR TYPE (6(A, 1X))GEOMDIST ANGLETORSIONTOJOIN JOIN DASH DETACH 0.05 2 ()CALC COORDN %('DELETE ', A)('ANIS ', A))('HFIX ', A, 1X, $)('HFIX ', A, A)('REN ', A, A)BWC TYPECOLOR TYPE(I1)(I2)(I3)@?@L??KCbCiCiC-wCVzCVzCzCezCezCzCzCzCKCKCKCKCzCd~CACKCKCACPLOT NEWMAN COLORPLOT RING COLORPLOT PLAN COLORPLOT POLYSETUP PATTXTPLOTPLUTON NATIVECALC INTRACALC INTERCALC COORDNCALC METALCALC GEOMCALC HBONDSCALC TMACALC COORDN NOANG 4.0HYBRIDCALC FCFCALC SOLV GRID 0.35 F3DCALC SOLV PLOTCAVITYFLIP MENUFLIP PATT SHOWFLIP 1 5000STRUCTURECALC NEWSYMCALC NONSYMLEPAGEDELREDCALC MOLSYMASYM AVFLEPAGE 0.0 6ABSPABSTABSGABSXABSSSHXABSENTER: 'ANOM ElementName Wavelength' or 'ANOM wavelength' or 'ANOM ElementName'BENTER: ANGLE h1 k1 l1 h2 k2 l2VALIASYM EXPECTEXPTSTIDYSTRAINTABL ACC LOCALSYSTFCF2HKLEXP1CALC FCF GENERHKLTRANSCALC GEOM RENUM SHELX NOSFCALC SPFCALC SHELX NOSFCALC PDB EXPAND(I6.6)|B?@@pA0A?p33@A=@,BCFCCbC C[CCCClCCCCC4CRCCЅCCC C C4CHCCC҆CCCC"C6CJC^C|CCCևCCCCCCCĈC؈CCiC}CCCCC͉CCCC/CCCWCkCCCCCϊCCC CC3CGCCCCCNjCۋCCCCNCbCCCCvCCCC]C{CCCCC C!C5CICqCCCCCCCC#C7CKC_CsCCCC/CJC[CvC|('_', I1)('_', I2)E 99999F(':: ATOM ', A, ' DELETED from INPUT STREAM, ', F5.2, ' Ang. From ', A)(':: ATOM ', A, ' at', F5.2, ' Ang. from ', A, ' - New Av Pos:', 3F8.4)6x LL=̌??@=??8>+?>@ ? #<zDo*?('F: # of Atoms in Expanded set exceeds NP1 =', I5)(':: ', A, ' OMITted From SF-Calculations')(':: # Anisotropic atoms converted to isotropic =', I4)(':: # of NPDs reset to U = 0.03 =', I4)B(//, 'Label Problem #', I3, ' for ', A)?(I4,1X, A ,F8.4,'(',I2,')',F9.4,'(',I2,')',3F7.4,F7.2,A)(I4,1X, A ,F8.4,'(',I2,')',65X,F9.4,'(',I2,')')ADP-Anal('W: No Wavelength given, MoKa - assumed for SFAC')('HEADER', 1X, A, /, 'CRYST1', 3F9.3, 3F7.2, 1X, A, /, 'SCALE1', 4X, 3F10.7, 5X, F10.7, /, 'SCALE2', 4X, 3F10.7, 5X, F10.7, /, 'SCALE3', 4X, 3F10.7, 5X, F10.7)('TITL ', A)('TRNS ', 9F8.4, ' = ', /, 5X, 3F8.4)('REM RESET CLOSENESS CRITERIUM', /, 'SET PAR 22', F10.3)('CELL', F9.5, 3F10.4, 3F10.3)('CESD', 9X, 3F10.4, 3F10.3)('SET PAR 2', F6.2)('ZERR', I9, 3F10.4, 3F10.3)('VOLU ', 2F10.3)('LATT', I4)('LATT ', A, 2X, A)('SYMM ', A)('SPGR P1'):('SPGR ', 5A)('SCAT', 16(1X, A))('TEMP ', I5)('SFAC ', A, 7F10.5, ' =', /, 7X, 4F10.5, F10.3, 2F10.5)('NEUT')('SFAC', 16(1X, A))('DISP', 1X, A, 2F10.3, F10.1)('UNIT ', 2I5, 14I4)('L.S. 5', /, 'FMAP 2', /, 'PLAN -20', /, 'ACTA', /, 'BOND $H', /, 'CONF')('BASF', F10.3, /, 'TWIN')('EXTI', F11.4)('WGHT', 2F10.5)('FVAR ', 6F10.5, ' =', 8(/, 5X, 6F10.5, '='))('NOMOVE')('(An)isotropic, Equivalent and Main Axes Displacement ', 'Parameters - Unusual Values Marked with a ', A, ' - [Optional Coordinate Split-up]', /, 132('-'))(/, 57X, 13('='), /, 56('*'), ' Residue = ', I3, 1X, 61('*'), /, 57X, 13('=')/)(132('-'), /, 'Atom Label', 3X, 'U11 or Uiso', 6X, 'U22', 10X, 'U33', 10X, 'U23', 10X, 'U13', 10X, 'U12', 8X, 'Ueq(sUeq)', 5X, 'U1', 5X, 'U2', 5X, 'U3', 2X, 'U3/U1', /, 132('-'))('RESD ', I5)('ATOM', 2X, I5, 1X, A, 5X, I5, 4X, 3F8.3, 2F6.2, 10X, A)('PART', I4)('ATOM ', A, 1X, 2(3F9.6, F7.4))('ATOM ', A, 1X, A, 1X, 3F9.4, F6.3, 3F9.4, F6.2)(F7.3)N.P.D. 2Dimensoblate prolate(':: ADP ', A, 3F8.3, ' - RATIO(MAX/MIN) = ', F8.1, 1X, A)(13X, 6(F13.4))(A, I3, 3F9.5, 1X, A, /, 5X, F10.5, 6F9.4)=('UIJ ', A, 1X, 7F9.5)('SUIJ ', A, 1X, 7F9.5)(A, I3, 3F9.5, F10.5, F9.4)('U ', A, 2F10.5)('AFIX', I4)(A, I3, 5F9.5, F9.3)(15X, '[', F9.4, 2F13.4, '] [', F9.4, 2F13.4,']') H D(/, 'U(i,j)-Average', F11.4, 5F13.4, 6X, 4F7.4, F7.2, /)(/, 49X, 21('='), /, 38X, 'The Displacement Factor has ', 'the Form of Exp(-T)'//54X, 'where'//29X, 'T = 8*(pi**2)*Uiso*', 'sin(theta/lambda)**2, for Isotropic Atoms,'//2X, 'T = 2*(pi', '**2)*(U11*(h*as)**2+U22*(k*bs)**2+U33*(l*cs)**2+2*U23*k*l*', 'bs*cs+2*U13*h*l*as*cs+2*U12*h*k*as*bs),for Anisotr. Atoms'// 37X, ' Ueq = 1/3 Sum(i,j) (Uij*as(i)*as(j)*a(i).a(j))',//, 34X, ' U1, U2, U3 are the three Main Axes Components of Uij', //, 'Reference U(eq): R.X. Fischer & E. Tillmanns, ', 'Acta Cryst. (1988). C44, 775-776')(/, 'Ueq [or U(iso)] Averages per Element', /, 132('-'), /, 10X, 'Non-H', 16(3X, A, 2X))(132('-'), /, 'Average', 1X, 17F7.4)('Minimum', 1X, 17F7.4)('Maximum', 1X, 17F7.4)('Ratio ', 1X, 17F7.4)('Number', 2X, 17I7)('HKLF 4 1', 9F8.4)('HKLF 4')('REM TRMX', 9F7.3, 1X, A, I3, /, 'REM SPGR ', A)('END')('INORGANIC')('ORGANIC')-.('SET IPR 209', I3, /, 'CALC SHELX ', A, /, 'END')NOSFeld>?#tǏ?? Ap}?o:@AAzD?B(/, ':: No TLS-Analysis for Resd Nr:', I3, ', # non-H atoms <', I3, ' and/or Planar Molecule', /)('V.Schomaker and K.N.Trueblood Rigid Body Motion', ' Analysis, TLS - Model (Acta Cryst. (1968), B24, 63-76)', ' - see also Dunitz, p244', /, 132('='))(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='), /)('Observed Vibration Tensor in Inertial System ', 'I(1) = L, I(2) = M', ', I(3) = N (Difference U(calc) - U(obs) in Parentheses)', /, 132('='), /, 'Label U(L,L)', 12X, 'U(L,M)', 12X, 'U(L,N)', 12X, 'U(M,M)', 12X, 'U(M,N)', 12X, 'U(N,N)', 9X, 'Ueq(obs) Ueq(cal)', /, 12X, 'U11', 15X, 'U12', 15X, 'U13', 15X, 'U22', 15X, 'U23', 15X, 'U33', /, 132('-'))(A, 6(F9.5, '[', F7.5, ']'), F8.4, F9.4)(7X, 6(F9.5, '[', F7.5, ']'))(// 'R1 = Sum(abs(U(obs)-U(calc)))/Sum(abs(U(obs))) =', F10.5,// 'R2 = Sqrt(Sum((U(obs)-U(calc))**2)/Sum(U(obs)**2)) =', F10.5,// 'S = Sqrt(Sum((U(obs)-U(calc))**2)/(6*N-NS*M)) =', F10.5,// 'N = Number of Atoms in Rigid Group', 16X, '=', I10 ,// 'NS = Symmetry Factor', 31X, '=', I10, //, 'M = Number of ', 'Rigid-Body Parameters', 15X, '=', I10, //, 5X, 'Largest abs(U(obs)-U(calc))', 19X, '=', F10.5, //, 54X, 'TL', A, '-Mode')@@L=}&('Inertial Tensor I, Eigenvectors and Eigenvalues ', 'of I in the Cartesian XO,YO,ZO System and Angular Relation', ' with X,Y,Z System', /, 132('-'), /, 15X, 'XO', 8X, 'YO', 8X, 'ZO', 10X, 'Value', 14X, 'X', 9X, 'Y', 9X, 'Z', 5X, 'Origin', ' (Mass-Weighted)', /, 132('-'), /, 3('I(', I1, ')', 3X, 3F10.5, 5X, F10.2, 6X, 3F10.2, 3X, A, ' =', F9.5, /))('Librational Tensor, L(rad**2)', 25X, 'Eigenvectors ', 'and Eigenvalues of L in the Inertial System XI,YI,ZI', /, 132('-'), /, 66X, 'XI', 8X, 'YI', 8X, 'ZI', 9X, 'rad**2', 4X, 'Deg**2', 7X, 'Deg', /, 132('-'), /, F8.5, '(', I3, ')', F11.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'L(1)', 3F10.5, 5X, F10.5, 2F10.2, /, 16X, F8.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'L(2)', 3F10.5, 5X, F10.5, 2F10.2, /, 32X, F8.5, '(', I3, ')', 9X, 'L(3)', 3F10.5, 5X, F10.5, 2F10.2, /)('Translational Tensor, T(ang**2)', 23X, 'Eigenvectors', ' and Eigenvalues of T in the Inertial System XI,YI,ZI', /, 132('-'), /, 66X, 'XI', 8X, 'YI', 8X, 'ZI', 10X, 'Ang^2', 12X, 'Ang', /, 132('-'), /, F8.5, '(', I3, ')', F11.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'T(1)', 3F10.5, 2F15.5, /, 16X, F8.5, '(', I3, ')', F11.5, '(', I3, ')', 9X, 'T(2)', 3F10.5, 2F15.5, /, 32X, F8.5, '(', I3, ')', 9X, 'T(3)', 3F10.5, 2F15.5)('Cross Tensor, S(rad*Ang)', /, 132('-'), 3(/, F8.5, '(', I3, ')', 2(F11.5, '(', I3, ')')), /)('Calculation of the Origin Shift that Symmetrizes S', 23X, '- Trace old-T = ', F10.5, 7X, 'Trace new-T = ', F10.5, /, 132('-'), /, 'Shift Origin in I', 17X, 'New S-Tensor', 17X, 'New T-Tensor', 8X, 'Eigenvectors and Values of New-T in ', 'I-System', /, 132('-'))('Rol(', I1, ')', F10.5, 3X, 3F10.5, 3X, 3F10.5, 1X, 'New T(', I1, ')', 3F9.5, 4X, F9.5)(/43X, 'Angular Relationships (Degrees)', /, 43X, 31('='))('Libration Axes - Inertial Axes ', 'Libration Axes - Crystal Axes ', 'Translation Axes - Inertial Axes ', 'Translation Axes - Crystal Axes', /, 64('-'), 2X, 67('-'), /, 15X, 'XI', 6X, 'YI', 6X, 'ZI', 14X, 'X', 7X, 'Y', 7X, 'Z', 18X, 'XI', 6X, 'YI', 6X, 'ZI', 15X, 'X', 7X, 'Y', 7X, 'Z', /, 3('L(', I1, ')', 5X, 3F8.2, 7X, 3F8.2, 2X, 'New T(', I1, ')', 2X, 3F8.2, 8X, 3F8.2, /))??X?PG?(A,'- ',A,F6.0,'(',I3,')',F11.4,3F8.4,1X,F7.0,'(',I2,')',1X,F7.0,'(',I2,')',1X,F7.0,'(',I2,')',1X,A,F9.4,2X,3F7.2)+(/, ':: No TLS-Analysis for Polymeric or Disordered Structures')(/, ':: No TLS-Analysis for Residue Nr:', I3, ', Because R >', F6.2)('Rigid-Body Model Libration Corrections for Bond', ' Distances and "Hirshfeld Rigid-Bond" Test (Acta Cryst., 1976,', ' A32, 239-244)', /, 132('=')/)(75X, 'MSDA from U(obs)', /, 5X, 'Bond', 11X, 'Bond Distance Components of the Correction Vibration Along', ' the Interatomic Bond', 8X, 'Angle with Lib. Axes', //, 'Atom(I) Atom(J)', 7X, 'Obsd', 6X, 'Calcd', 2X, 'Del(L) Del(M) Del(N)', 4X, 'I to J', 6X, 'J to I', 4X, 'Difference', 2X, 'Sqrt(Diff) L(1) L(2) L(3)', /, 132('-'))(':: ', A, '-', A, 'fails Hirshfeld Rigid Bond test at', F6.2, ' sigma level')(/, 59X , 'Sqrt(Sum(DelIJ**2)/Nrb) = ', F10.4, //, 30X, '# - Indicates bonds exceeding the', F4.1, ' sigma test level')('Test Matrix for Rigid-Body Vibrations - /Del(A,B)/ = ', '/Z(A,B)**2 - Z(B,A)**2/ Should be Near Zero (Acta Cryst. A34,', ' 1978, 828)', /, 132('='), //, 'Atom-Atom ', 40I3)(132('-'))(I2, 1X, A, ' - ', 40I3)(/, 'Remarks', /, 7('-'), /, '- Upper Triangle Entries ', 'Represent /Del(A,B)/*1000 Values'//'- Lower Triangle Entries ', 'Represent Distances (A-B) Angstrom'//'- Negative Entries ', 'Indicate Bonded Atoms')@o:?@ Aff&?pA?AzD?(':: MAXPATH = ', I4, ' EXCEEDED')?('Centroid ',A,': x ,y ,z ',F10.5,'(',I4,')',F10.5,'(',I4,')',F10.5,'(',I4,')')(16X,'XO,YO,ZO ',(' From: ',A ,F8.4,'(',I3,')')CG (/) RING (///, 10X, 'Metal - Ring Geometry [d(Metal-Cg) < ', F5.1, ' Ang., d(perp) > ', F5.1, ' Ang., Slippage < ', F6.3, ' Ang.]', /, 10X, 102('='), /)('Distance (Ang) to:', 1X, A, 8(7X, A))(/, 'Ring-Slippage: Distance Between Perpendicular ', 'Projection of Heavy Atom on Ring L.S.-Plane and Ring ', 'Centroid =', F6.3, ' Ang'/)@F?L=(1X,4(A),F8.2,'(',I3,')',4X,( )('TORS ', 4(A, 2X), 2F7.2)|(/, 57X, 13('='), /, 56('*'), ' Residue =', I4, 1X, 61('*'), /, 57X, 13('='))(/, 'Torsion/Dihedral Angles (Deg.) - Klyne & Prelog', ' Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded', ' Bond Angl. ', A, F5.0, ' Deg.)', /, 132('='))>?4C>?'7CB@@('P =',F8.4,'(',I4,'), Q =',F8.4,'(',I4,'), R =',F8.4,'(',I4,'), S =',F8.4,'(',I4,')')( 'DIST ',1( A ,'.. '), A ,' =',F9.4,'(',I3,')')('ANGLE ',2( 'TORS ',3(1X,A,' -- ',A,11X,F8.4,'(',I3,')')(1X,2(A,' -- '),A,F8.2,'(',I3,')')(A,1X,A,' : ',F10.0,'(',I2,') ',6F8.4)( 'ANGLE ',A,'- ',A,'with ',A,'- ',A,' =',F9.3,'(',I3,')')('Dihedral Angle =',F7.0,'(',I2,')')SelGeom('Selected Geometrical Data', /, 132('=')/)(/, ':: Fit for RESD =', I3, ' and RESD =', I3, ' [N(fit) =', I3, ']')(/, ':: Residues contain unequal number of atoms, nofit')(/, ':: Not Enough Atoms to Fit on', /)('The equation of the plane is of the form:', ' P * x + Q * y + R * z - S = 0')('where P, Q, R, S are constants and x, y, z', ' are fractional coordinates.')(//)(1X)(2X, 'Atom', 12X, 'Distance', 8X, 'x', 7X, 'y', 7X, 'z', 6X, 'X', 7X, 'Y', 7X, 'Z') BondCANNOT INVERT OR(2X, A, 20X, 6F8.4)DihedralLsplBondUNIT WEIGHTSATWT WEIGHTSESD/SU WEIGHTS(/, A)(':: Input Error, Try again')ANG('ANGLE', 6X, F9.2, F10.2, /, 'BOND', 2X, 3(F10.4))TORLabel Error : ??333??L>ff>B?̌???f3C??( 'a =',F9.4,'(',I3,') Angstrom',16X,'alpha =',F9.3,'(',I3,') Degree',13X,'a =',F9.3,5X,'alpha =',F8.2,' V =',F8.1)( 'b =',F9.4,'(',I3,')',26X,' beta =',F9.3,'(',I3,')',20X,'b =',F9.3,5X,'beta =',F8.2)( 'c =',F9.4,'(',I3,')',26X,'gamma =',F9.3,'(',I3,')',20X,'c =',F9.3,5X,'gamma =',F8.2)( 'V =',F9.2,'(',I3,') Cubic-Angstrom',10X,'d(100) =',F12.4,3X,'Angstrom',24X,'Niggli Values')('PLATON(V-', I6, ')-Run for: ', A, 9X, 'TIME: ', A, /, 132('='), /, 110X, '(C) 1980-2014 A.L.Spek')(':: Angstrom Coordinate Data Scale = ', F10.4, /)(/, ':: TITL ', A, /, ':: CELL ', 3F10.4, 3F10.3, F10.1, /, ':: SPGR ', A, 2X, A)(55X, 12('='), /, 54('='), ' Crystal Data ', 64('='), /, 55X, 12('=') / 24X, 'Input Cell', 2X, '(Lattice Type: ', A1,')', 3X, '- Temp =', I4, 'K', 13X, 'Reduced Cell', 5X, '(Acta Cryst.(1976),A32,297-298)', /, 81('-'), 3X, 48('-'))(42X, 'd(010) =', F12.4, 26X, 3F10.3, /, 'Lambda(', A, ') =', F10.5, ' Angstrom', 9X, 'd(001) =', F12.4, 26X, 3F10.3, /)(48X, 26('=')/, 47('='), ' Orthogonalization Matrices ', 57('='), /, 48X, 26('='))(/, '(See e.g. J.D.Dunitz, Xray Analysis and Structure', ' Determination of Organic Molecules, Cornell Univ. Press,', ' 1979, P236)', /)('(XO) (', 3F10.5, ' ) (X) , (X) (', 3F10.5, ' ) (XO)', 5X, ' Orthogonal Axes AO, BO and CO')('(YO) = (', 3F10.5, ' )*(Y) , (Y) = (', 3F10.5, ' )*(YO)', 13X, 'are defined as:')('(ZO) (', 3F10.5, ' ) (Z) , (Z) (', 3F10.5, ' ) (ZO)', 5X, 'AO // A, CO // C*, BO // CO X AO')(/, 50X, 20('='), /, 49('='), ' Space Group Symmetry ', 61('='), /, 50X, 20('='), //, '(See e.g. G. Burns & A.M. ', 'Glazer, Space Groups for Solid State Scientists, ', 'Academic Press, 1990 or Int. Tables A)', /)('SPGR ', A, 64X)('SPGR ' , A, 63X) #<=?(A,'[',F9.2,'] = ',A,' = [ ',5I3,' ] ',3F11.3)F7.0(/, 37X, 'Detected and Excluded Disorder Asymmetric ', 'Residue Units', /, 37X, 55('='), /)* = =(/, 42X, 'Asymmetric Residue Unit (= ARU) Code List', /, 42X, 41('='), //, 5X, 'ARU-CODE', 5X, 'CIF-CODE', 4X, 'Symmetry-Code', 23X, 'sym TX TY TZ', ' Ires', 6X, 'x(cen)', 5X, 'y(cen)', 5X, 'z(cen)', /, 132('-'))(/, 'Translation of ARU-Code to CIF and Equivalent ', 'Position Code', /, 59('='))('[', I3, '_', 3I1, '] ='))\>(/, 'Note: Symmetry Operations Refer to the Coordinates ', 'listed in the Fractional Coordinate Table given above', //, 65X, 'SYM', 9X, '- Number of the Symmetry Operator.', /, 'X(J) = X(sym) + TX , Y(J) = Y(sym) + TY , ', 'Z(J) = Z(sym) + TZ,', 4X, 'Ires', 8X, '- Residue Number.', /, 65X, 'TX, TY, TZ - Unit Cell Translations.')?Bff>@33>?'7HOHN00 Q(A ,F10.6,'(',I4,')',F10.6,'(',I4,')',F10.6,'(',I4,')',7X,(A,'-',A,'[',I2,'] -> ',A,'[',F9.2,']',F7.3,'(',I3,') ',3F7.4, F9.4,F7.3,F7.2,F8.2,'(',I3,')',F8.4,'(',I3,')',F7.0)(A,'[',I2,'] -> ',A,'[',F9.2,']',F7.4,'(',I3,') ',3F7.4,F9.4,F6.2,'(',I2,')',2F6.1,F7.4,'(',I3,')',F7.4,'(',I3,')',F8.3)(/, 'W: Problem - Ring-(Ring/Metal) search aborted', I5,/)('Analysis of Short Ring-Interactions with Cg-Cg ', 'Distances < ', F5.1, ' Angstrom and Beta <', F5.1, 'Deg.', /, 132('='), /, '- Cg(I) = Plane number I (= ring number in ', '() above)', /, '- Alpha = Dihedral Angle between Planes ', 'I and J (Deg)', /, '- Beta = Angle Cg(I)-->Cg(J) or ', 'Cg(I)-->Me vector and normal to plane I (Deg)', /, '- Gamma = Angle Cg(I)-->Cg(J) vector and normal to', ' plane J (Deg)', /, '- Cg-Cg = Distance between ring Centroids (Ang.)', /, '- CgI_Perp = Perpendicular distance of Cg(I) on', ' ring J (Ang.)', /, '- CgJ_Perp = Perpendicular distance of Cg(J) on', ' ring I (Ang.)', /, '- Slippage = Distance between Cg(I) and Perpendicular', ' Projection of Cg(J) on Ring I (Ang).', /, '- P,Q,R,S = J-Plane Parameters for Carth. Coord.', ' (Xo, Yo, Zo)', //, 'Cg(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)] ', 6X, 'Cg-Cg', 1X, 'Transformed J-Plane P, Q, R, S', 5X, 'Alpha', 2X, 'Beta', 1X, 'Gamma', 4X, 'CgI_Perp CgJ_Perp Slippage', /)OG(/, 'Analysis of X-H...Cg(Pi-Ring) Interactions', ' (H..Cg <', F4.1, ' Ang. - Gamma < ', F5.1, ' Deg)', /, 132('='), /, '- Cg(J) = Center of gravity of ring J (Plane number above)', / , '- H-Perp = Perpendicular distance of H to ring plane J', /, '- Gamma = Angle between Cg-H vector and ring J normal', /, '- X-H..Cg = X-H-Cg angle (degrees)', /, '- X..Cg = Distance of X to Cg (Angstrom)', /, '- X-H, Pi = Angle of the X-H bond with the Pi-plane (i.e.' ' Perpendicular = 90 degrees, Parallel = 0 degrees)', //, ' X--H(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)]', 7X, 'H..Cg', 2X, 'Transformed J-Plane P, Q, R, S H-Perp Gamma', 6X, 'X-H..Cg', 8X, 'X..Cg X-H,Pi', /)(/, 'Analysis of Y-X...Cg(Pi-Ring) Interactions', ' (X..Cg <', F4.1, ' Ang. - Gamma < ', F5.1, ' Deg)', /, 132('='), //, ' Y--X(I) Res(I)', 3X, 'Cg(J) [', 3X, 'ARU(J)]', 7X, 'X..Cg', 2X, 'Transformed J-Plane P, Q, R, S X-Perp Gamma', 6X, 'Y-X..Cg', 8X, 'Y..Cg Y-X,Pi', /)F7.2I7 (//, 'Ring-Metal Interactions with Cg-Me < ', F5.1, ' Ang.', /, 132('='), //, 'Cg(I) Res(I)', 3X, 'Me(J) [', 3X, 'ARU(J)] Cg(I)-Me(J)', ' MeJ_Perp Beta', /)(A, '[', I2, '] -> ', A, ' [', F9.2, '] ', 2F10.3, F9.2)('Geometry around Metals Involving Ring centroids', /, 132('='), /)(35X, 10('-'), 33X, 44('-'), /, 28X, 'Min or Max', F7.3, 35X, 3F6.1, 2F12.3, F8.3)(43X,10('-'), 33X, 46('-'), /, 36X, 'Min or Max', F7.3, 32X, F7.3, F7.1, 5X, F8.2, 5X, F8.3, F7.2)(/, 'The Cg(I) refer to the Ring Centre-of-Gravity ', 'numbers given in () in the Ring-Analysis above', //, 'Cg(I)', 11X, 'x', 15X, 'y', 15X, 'z', 20X, 'Xo', 14X, 'Yo', 14x, 'Zo', /)(/, 'W: Ring-Metal Search Truncated', /)???zDB A DB4C8fff?L=C4C4?(/, 'F: Invalid arg(s) in call to PLA050 ', 4I8, /)?}&?4CL=BpB=B?@@}&INTER( A,1X,'.... ',A,'[',A ,']',F8.3,'(',I3,')',A,F5.2,F6.2,1X,A,1X,2(3F7.4,2X),A,F7.2,'(',I3,')')(112X,A,F7.2,'(',I3,')')(F9.2)('Analysis of Short Intra- and Inter-molecular Contacts', ' , d(I-J) < R(I) + R(J) + Tolr, With Tolr =', F5.1, ' Ang. (X - I...J) >', F5.0, ' Deg.', /, 132('-'), /, 'Contact Radii :', 16(3X, A))('(Angstrom)', 5X, 16F5.2)(/, 'Default Contact Radii are those given by A.Bondi', ', J.Phys.Chem. (1964),68,441. (or Coval. Rad. + 0.8 Ang.', ' when not given)', //, '* WARNING * : no Far-Reaching', ' Conclusions should be drawn based on the Default Radii', ' Assigned to Metals', //, 'Short "INTRA" Distances between', ' two Atoms that are Separated by less than 4 Bonds are NOT', ' Listed (Except for Potential D/A Contacts)', /)302(/, 57X, 13('='), /, 56('*'), ' ARU =', F8.2, 1X, 61('*'), /, 57X, 13('='), /)(132('-')/, 'At(I)[', F7.2, '] At(J) [ ARU(J) ]', 7X, 'D(I-J) SumRad Del Type X(I) Y(I) Z(I)', 5X, 'X(J) Y(J) Z(J) X', 9X, 'X - I...J', /, 132('-')) <<<303Intra ('NONB ', 2(A, 2X), 2F8.4)B`D?(/, 'Problem in PLA059; JAT & KAT =', 2I12, /)Report problem to Author! ELD EQUAEXACKEEPPARTSHELADDSYM(25X, 'PLATON/ADDSYM for ', A)(/, ':: Note: Atoms deleted from input !')('ADDSYM - CHECK (cf. MISSYM (C): Le Page, Y.,', ' J. Appl. Cryst. (1987), 20, 264-269; J. Appl.', ' Cryst. (1988), 21, 983-984)', /, 132('-'))(' PART', I3)('ADDSYM Search on ALL NON-H Chemical Types', ' [Max NonFit', I3, ' Perc]', A)('ADDSYM Search on ALL NON-H Chem. Types (Treated EQUAL)', ' [Max NonFit', I3, ' Perc]')('ADDSYM Search on Chemical Type ', A, 'ONLY', ' [Max NonFit', I3, ' Perc]')('- ', A)('- The ADDSYM Search may be rerun for a choosen atom', ' type', / '- Use LIST RADII for an overview of the atom types', /)(':: Over', I7, 'atoms in the Primitive Cell', ' (ADDSYM request aborted!)')(/, ':: Excluded Disorder Atoms From ADDSYM Analysis:')(3X, A, $)(3X, A)(':: No Fully Occ. Atoms found in list ...', ' ADDSYM request aborted!')+(':: No ADDSYM Analysis: Too many Excluded Atoms')(/, '- Number of Excluded Disordered Input Atoms = ', I5)('Density based on Input Atom Set =', F6.3, ' g.cm-3 - Vol / Non-H atom =', F5.1, ' Ang+3')('- Number of Input Atoms Included in Search', I5, ' (Unitcell', I5, ')')('The Structure Implies the Following Symmetry ', 'Elements Subject to the Criteria:')('Criteria', F5.2, ' Deg (Metric),', F5.2, ' Ang (Rot.),' , F5.2, ' Ang (Inv),', F5.2, ' Ang (Transl)')('Symm. Input Reduced (Ang)', 8X, '(Deg)', 1X, 'Perc', 1X, 'AvrDev.(Ang)', 10X, 'Input Cell')('Elem', 1X, 'Cell_Row', 1X, 'Cell_Row', 3X, 'd Typ Dot Angle Fit MaxDev.', 13X, 'x y z') *Screw Glide (/, ':: NonFits (i.e. Atoms with no symmetry related', ' counterpart):')(2A, ' [', 3I2, '] [', 3I2, ']', F6.2, 2I3, F6.2, I5, F8.3, ' Through', 3F6.3)Q(2X, A, 33X, 2A, F5.3, 2X, A, 3F6.3)('-1', A, 1X, 35('='), 2X, I3, F8.3, 2X, 'at', 5X, 3F6.3, 1X)(36X, 2A, F5.3)(14X, '[', 3I2, ']', F6.2, 2I3, F6.2, 14X, ' Metric')=(A, /)('Forced RESTART of ADDSYM to Implement TRANSLATION for ', A)sLocal/Non-Crystallographic Inversion Center DetectedEXACT(/, ':: Restart with CALC ADDSYM EXACT')(/, ':: Higher (pseudo)symmetry not compatible,', '(current symmetry retained)') New: >=? A?H>@ #<75?L>>@Aff>Bff澚?L=̽8 #@@F?('LATT ', A, 1X, A, 72X)mIC2/nPa Pc C-BAP2/a P2/c C-BAP21/a P21/c C-BAPn Pc A-B-P2/n P2/c A-B-P21/n P21/c A-B-Pb-3 Pa-3 BA-C('SPGR ' , A, 68X)(/, 9X, 'T.R.A.N.S.F.O.R.M.A.T.I.O.N M.A.T.R.I.X', ' for CELL and HKL DATA', /, 9X, 62('='), /, 3X, 'Reduced->Convent', 9X, 'Input->Reduced', 7X, 'T = Input->Convent: a'' = T a', /, 80('-'))(' Reduced-to-Convent', 7X, 'Input-to-Reduced', 5X, 'T = Input-to-Convent: a'' = T a')('(', 3F6.2, ' ) (', 3F6.2, ' ) (', 3F6.2, ' )', 5X, 'Det(T)')('(', 3F6.2, ' ) X (', 3F6.2, ' ) = (', 3F6.2, ' )', 7X, '=')('(', 3F6.2, ' ) (', 3F6.2, ' ) (', 3F6.2, ' )', F10.3)('Cell Lattice', 2X, 'a', 7X, 'b', 7X, 'c', 4X, 'Alpha', 3X, 'Beta', 2X, 'Gamma Volume', 1X, 'CrystalSystem Laue')('Input ', A, F7.3, 2F8.3, 3F7.2, I7, 1X, A, 1X, A)('Reduced ',' P', F7.3, 2F8.3, 3F7.2, I7)('Convent ', 2A, F7.3, 2F8.3, 3F7.2, I7, 1X, A, 1X, A)(':: Input Cell is not Standard/Reduced')(/, ':: SpaceGroup = ', A, ' - No Obvious Spacegroup Change Needed/Suggested', //, ':: An Alternative Analysis for Missed Symmetry may ', 'be tried with ''CALC NEWSYM''.', /)(':: Origin Shifted to:', F6.3, ',', F6.3, ',', F6.3, ' after Cell Transformation')(':: SpaceGroup = ', A, ' - No Obvious Spacegroup Change Needed/Suggested')(':: Spacegroup: ', A, ' Not Changed but Check ', 'Pseudo-Translations')(':: ADDSYM Could Not (Re)Construct Proper Spacegroup')r(/, ':: Axial Lengths differ by', F6.3, ' Ang.')(/, ':: Cell Angles differ', F5.2, ' Deg. from (90/120)')(/, 10X, 'Conventional, New or Pseudo Symmetry', /, 80('='), /)I2/n I2/a I2/m C2/m C2/c (':: Input ', A, ' Non-Standard Setting is ', 'Alternate for Standard ', A, ' Setting')(/, ':: Lattice Features Additional Metrical Symmetry ', 'not Supported by Contents.')(/, ':: *** No Obvious Extra Crystallographic Symmetry', ' was Detected ***', /)(':: Note: Rerun in EQUAL Atom Type Mode for more Checks')(':: Check for (Approximate/Pseudo) Translat. Symmetry.')(':: Check for (Approximate/Pseudo) Inversion Symmetry.')(' See e.g. R.E. Marsh, Acta Cryst. (1994). C50,', ' 1713-1715', /)(/, ':: Origin Shifted to:', F7.4, ',', F7.4, ',', F7.4, ' after Transformation', //, ':: (', 3F8.4, ') (', F8.4, ')', /, ':: R/t for Coordinates (', 3F8.4, ') (', F8.4, ')', /, ':: (', 3F8.4, ') (', F8.4, ')', /)(/, ':: - Symmetry Elements Preceded by an Asterisk ', 'are New and Indicate', /, ':: Missed/Pseudosymmetry.', ':: - Proposed Inversion or (Glide) Planes do NOT Apply', /, ':: for Chiral Molecules.', /, ':: - Glide Plane Codes are with Reference ', 'to the Input Cell !!')(/, 'P! ', A, 5X, A, '=>', 2A, F4.1, 2I3, F6.3, F5.2, F6.3, 1X, A, I4, '% ', A, /, A, //, ':: An SPF-style file is written', ' to be used for the cell transformation.', /)q('Missed/Additional Symmetry : Suggested SPGR = ', A, '(No', I4,')')('Missed/Additional Symmetry (Ignore Nonfit):', ' Suggested SPGR = ', A, '(No', I4,')')(' *** PLEASE COMPARE with ''CALC ADDSYM EXACT'' ')(':: Change of Crystal System indicated.', ' (Maxdev. = ', F6.3, ' Ang.)')(':: Change of Laue Class without change of System', ' indicated (Maxdev = ', F6.3, ' Ang)')(':: Addition of an Inversion Center Indicated.', ' (Maxdev. = ', F6.3, ' Ang.)')??>@ AA333?L>>BBL? #<=fff?o:8p}??? P A B C I R X Y Z S (A, ' *', 3X, '(NonSpacegroup) Translation', 8X, I3, F8.3, 9X, 3F6.3)?L@?(I4,' [',F9.2,']',I8,F11.4,F7.2,4X,I1,1X,A,'-',2A,'... ',2A,'-',A,I2,3X,A,6F10.2)(//, 'Summary of Shortest Inter Contacts with d(I-J) < ', ' R(I) + R(J) + ', F4.1, ' of Residue #', I3, ' to Neighbouring ARU''S', /, 132('='), //, 2X, 'Nr', 7X, 'ARU', 4X, 'Nr.Cont.', 3X, 'd(min)', 4X, 'Del', 2X, 'XHn X - At(I)', 7X, 'At(J) - Y YHn Note', 2X, 'Partaking ARU''s in Close Contact Resd.', /, 132('-'))(/, 'Symbols :: < denotes contacts less than the sum of ', 'the van der Waals Radii and << contacts less than this sum ', 'minus', F4.1, ' Angstrom.',/, 11X, 'Nr.Cont. = Number of short contacts from current ARU to', ' surrounding ARU''s (from list above).')B?INTRA(/, ':: ARU-LIST Overflow (', I3, '), Radius Reduced', /)??zDB A Do:o:>??>?ff?8zD D?('UNRESOLVABLE ARU-PROBLEM - SQUEEZE ABORTED') S R?ff@\??L=ffF@=33?4B('Atom Label', 5X, 'Fractional Coordinates', 3X, 'Radius Sp SSN Ppar Move Type')GEOMETRY('Angstrom coordinates. - Input data multiplied by:', F15.5, //) Not1:('(', A, '-Rule Rounded) Coordinates of Unique', ' Residue(s) Identified. Standard Deviations in the Last ', 'Digit are in Parentheses.', /, 132('-'), /, 10X, 'Site = Site Symmetry; SSN = Site Symmetry Number; ', 'SSOF = SHELX Site Occupation Factor (= S.O.F / SSN).', /, '******* Move = Transformation on Input Data', ': N.IJK (N = SymOp, IJK = Translation) i.e. 1.555 = nomove', /, 'SYMBOLS: Type = D/A = Potential Donor or Acceptor atom,', ' D-H = H on Donor atom, MET = Metal.', /, '******* El Type = AK = Alkali Metal, AE = Alkaline Earth,', ' HL = Halogen, AN = Actinide, LN = Lanthanide,', ' TR = Transition Element.', /, 10X, 'ARU = Asymmetric Residue Unit encoded as sklm.nn,', ' with s = symmetry op, klm = translation, nn = residue #.', /, 10X, 'RESIDUE = collection of ARU''s constituting an isolated', ' unit (= molecule, ion).', /, 10X, 'FLAGS : d = determined, c = calculated, R = riding ', 'G = group', /, 132('-'))('Atom Types : ', 16(4X, A, 1X))('Cov.Rad(Ang):', 16F7.2)('Atom Volume :', 16F7.2)('Atom Number :', 16I7)('Atom Weight :', 2F7.3, 14F7.2)('Scat.Fact.f0:', 16F7.3)('NScat.Length:', 16F7.3)-f'=-f"=('Scat.Fact.f'':', 16F7.3)('Scat.Fact.f":', 16F7.3)('Mu/Rho(', A, '):', 16F7.2)('Elem. Type : ', 16(4X, A, 1X))SHELXL IUPAC 1993NOMOVE(132('-'), /, 'Sources - Cov. Radii : Manual Cambridge', ' Crystallographic Data Base', /, 8X, '- Atom Volume: D.W.M. Hofmann (2002). Acta Cryst. B58,', ' 489-493', /, 8X, '- Atomic Wt. : ', 2A, 89X, A, /, 8X, '- Scat. Fact.: SHELXL (International Tables)', /, 8X, '- mu/rho : International Tables C, Table 4.2.4.2, 193-199', ' - [Multiply by Atom Weight and 1.66054 for Barns/atom values]')(A,1X,A,F11.0,A,I2,A,F11.0,A,I2,A,F11.0,A,I2,A,F8.0,A,I2,A,F8.0,A,I2,A,F8.0,A,I2,A,A,I3,2F6.3,A,I3,A,A,1X,A3)(I4,1X,A,42X,F9.0,A,I2,A,F9.0,A,I2,A,F9.0,A,I2,A,35X,A3)(/, 34X, 'Residue =', I4, /)(132('-'), /, 'Flags Label', 9X, 'Fractional Coordinates (x,y,z)', 10X, 'Orthogonal Coordinates (XO,YO,ZO)', 3X, 'Site SSN*SSOF =', 4X, 'S.O.F', 3X, 'Move Type', /, 132('-'))- - A-HD/AD-HMet(I4, 1X, A, F8.5, 2F9.5, F7.2, 2X, A, I4, F7.3, F8.3, 2X, A3)(I4, 1X, A, F8.4, 2F9.4, F7.2, 2X, A, I4, F7.3, F8.3, 2X, A3) 1.000 - 1.555 (/, 'Disordered Atoms with S.O.F ', A, ' 0.5', /)< - (F8.3)((':: Too Many Atoms for MOLSYM')?>L>zD Bo:=?PG$tI('SAVE 3')('T', A, ' *CONNSER')('Analysis of Bond Distance and Angle Values', ' - Identification of Chiral Center(s) and Their (R/S)-', 'Configuration (Cahn-Ingold-Prelog)', /, 132('='), /, 4X, 'The Following Tests are done. Faults are Marked ', 'Under Note', /, 4X, '-- V : Valency Check Fault for H, C ', /, 4X, '-- S : Bond Too Short ', /, 4X, '-- A : Unusual Bond Angle', ' Values (PLEASE CHECK)', /, 132('='), /, ' *** PLEASE NOTE: R/S ASSIGNMENTS ARE TENTATIVE ***', ' (CIP Special rules NOT Implemented)', /, ' *** See Angew.Chem.Intern. Ed. Eng.,(1966),5,385 & ', '(1982),21,567 for Authoritative Details for Special Cases', /)(87X, '=A.N.G.L.E.S= =B.O.N.D.S=', /, 'Flag Label -', ' Connected to (May be Incomplete for Polymeric Structures)', 12X, 'nra min max Aver min', 3X, 'max nrb tnr Hyb RS Note', /, 132('-'))(//, A, /, 80('-')) -------('Atom Label - Bonded to ')(I4, 1X, A, ' : ', 9(A))34/125yČ:9sp sp2sp3d ('AT', A, 2X, A, I5)sp?('N: ', A, ' : ', 7(A), 1X, 2A)(A, A, '-', 9(A), I2, 2I4, F6.1, 2F6.3, I3, I4, 1X, A3, 2X, A, 2X, 2A)('::', A, ' RES =', I5, ' LNR =', I5, ' Chiral: ', A)C-CO2C-NO2?(15X, 9(A, 1X))(13X, 9(A))('BO', 2I6, ' 99')??>L>zDff?@?BC AB??B̌?333@BBR@p?@ ף; ף<( A ,F8.4,'(',I4,')',F8.4,'(',I4,')',( 'A',I3,(60X, 1X,A,F6.3,'(',I2,')',1X,A,F6.3,'(',I2,')')(I2,',',I2,'= ',F5.2,'(',I3,')',I4,',',I2,'= ',F5.2,'(',I3,')',I4,',',I2,'= ',F5.2,'(',I3,')')( 3A,I2,'M = ',F6.2,'(',I2,'),',F6.2,'(',I2,'),',F6.2,'(',I2,'),',F6.2,'(',I2,'),')UNITATWTESD ('Automatic Search for Rings (3 to', I3, '-Membered) and', ' Planes Determined by 4 or More Connected Atoms (with', ' Deviation <', F5.2, ' Ang.)', /, 132('-'), //, 'Least-Squares Planes - P*X+Q*Y+R*Z=S ::', 2X, 'First Line', ' Orthogonal(XO,YO,ZO), Second Line Fractional(X,Y,Z)', /, 36('='), 7X, 'Ring/Plan/Resd/Lspl N Indicates that the Ring/', 'Plane/Residue Involves N Atoms', /, 43X, 'Sigref - R.M.S-Error', ' of the Contributing Atoms', /, ' The Deviation D of an Atom', ' with', 10X, 'Sigpln - Sqrt(Sum(j=1:N)(D(j)**2/(N-3))',/, 43X, 'Chisq - Chi-Squared = Sum(j=1:N)(D(j)**2)/Sigref**2', /, ' Fractional Coordinates X,Y,Z may be', 6X, 'Pl.Hyp. - Result', ' of the Chi.Sq. Test for Planarity (See Stout & Jensen, p424)', //, 2X, 'Calculated via Substitution in', /43X, '**** - Atoms Deviating by More Than ', F3.1, ' Angstrom and', ' Hydrogen Atoms are NOT Listed', /, 2X, 'D = P*X + Q*Y + R*Z', ' - S (2nd Line)', 7X, 'Note - Weights : ', A4)(43X, '**** - Maximum Metal Containing Ring Size:', I6, /, 48X, '- Maximum Number of Bonds to Ring Metal:', I3)(48X, '- Deviations from planes are in Angstrom Units', /, 48X, '- The Plane determining Atoms have been Marked #', /, 48X, '- DISTANCES TO PLANES ROUNDED TO 3 DECIMALS !!', '(Use Graphical Interface for more)')PlanRingResdLsplCrdn(132('-'), /, 'Nr', I3, 8X, 'P', 13X, 'Q', 13X, 'R', 13X, 'S', 5X, 'Sigref', F7.3, 5X, 'Sigpln', F7.3, 5X, 'Chisq ', F9.1, 4X, 'Pl.Hyp.', 4X, A4, /, 132('-'))(/, '(Acute) Angles (Degrees) Between Planes ', '(Numbers I,J from List Above)', /, 132('-'))(//, '(Acute) Angles (Degrees) Between Axes, Lines,', ' and Bonds with L.S.-Planes', /, 132('-'), /, 1X, 'Bond / Plane NM --', A, ' M', I7, 9(I11), /, 132('-'))Axes O--->a *#tI??B(/, ':: Note: No Intra-Bonds with d(I-J) ', A,' R(I) + R(J) + (Tol=', F5.2, ')')(A, 3X, 3F10.4)(I4, 1X, I4)('Analysis of the IntraMolecular Geometry in Terms of', ' Unique Molecule(s)/Ions, with Bond Criterium:', ' d(i-j) < R(i) + R(j) + Tol', /, 132('-'))('-- Tol = ', F4.2, ' Ang. for Normal Bonds + ', F4.2, ' for (Earth)alkali-NonMetal Contacts and adjusted by ', F4.2, ' Ang. for Metal-Metal Distances')('-- Disordered Atoms are Indicated with ', A, ' or ', A, ' Attached to the Atom Label, indicating Major and Minor Form', ' Respectively')('-- The Bond Distance and Angle su''s have been', ' Incremented to Include the Effect of the Unit-cell su.',/, 3X, '(Rel.Error in Dist.', F7.4, ' Ang. , Abs. Angle Error', F6.3, ' Deg.)')('-- Bonds below with ''>'' or ''<'' Substituted for', ' ''-'' have Distances that Deviate from Expected Values', '(Based on the hybridisations).', /, 132('-'))( A ,'- ', A ,F8.4,'(',I2,')' A ,'- ', A ,'- ', A ,F7.2,'(',I3,')', 6X,(' ')('BOND ', 2(A, 2X), 2F8.4)(/'Bond Lengths (Angstrom). - (Bonds are ordered on the', ' first label, left to right and top to bottom) - ', 'su in last digit in ().', /, 132('='))('ANGL ', 3(A, 2X), 2F7.2)(/'Bond/Valence Angles (Degrees) - (Angles are ordered', ' on the middle label, left to right and top to bottom) -', ' su in last digit in ().', /, 132('='))?B=('W: User-specified Ring/Plane/Fit/Line not accepted', /)(/, ':: Maximum Ring-size has been Reset to:', I3, /)(/, ':: Note: Ring-search Suppressed in Inorganic Mode.', /)?o:(I2,F8.4,'(',I2,')', A,A,'[',A,'=',A ,'] ',A,2F7.2,1X,3F9.5,2X,3F8.4) A , ', ', A ,F7.2,'(',I3,')'(F4.1,' Angstrom Coordination Sphere Around ','Atom I = ',A,'[ARU =',F8.2,']',7X,3F9.5,2X,3F8.4)(A,' , ',A,F8.2,'(',I3,')',5X,F8.4,'(',I3,')',3X,4(F8.1,'(',I3,')'),2(2X,A))('Dist. ',A,' - Polyh_C.G.:',F7.3,'(',I3,') Ang, C.G.:',F9.5,'(',I2,')',4X,F9.4,'(',I2,')',(1X,A,F8.4,'(',I3,'),',')(':: No Metal-Metal Distances within ', F5.1, ' Ang. for ', A)COORDN('Analysis of the Coordination Geometry')DSCAN('Distance Scan for Element ', A)METAL('Analysis of Metal-Metal Geometry')(132('-'), //, 'Distances are calculated from atom I', ' of Unique Molecule Coordinate List to atom J in Asymmetric', ' Residue Unit: ARU.', //, 'Phi = Azimuth angle(counter', ' clockwise from XO in XO,YO-Plane), Mu = Angle between D and', ' XO,YO-plane.', //, '''To-Code'' : ''--'' = Bonded atoms, ', ' ''<<'' = .LT. sum vdW-radii - 0.2, ''.<'' = .LT. sum vdW', '-radii, ''..'' = .GT. sum vdW-radii.', //, '>>>> NOTICE >>>> : The Symmetry Code', ' Character Added to the Atom Label Applies to the Current', ' Coordination Sphere Only.', /, '>>>>>>>>>>>>>>>> : Symmetry operations refer to the', ' coordinates listed in the fractional coordinate table', ' given above', //, 19X, 'The List May be', ' Limited to the Shortest Distances.')(1X, 'Nr d(I,J) To Atom J Symm_Oper. on Atom', ' J', 4X, 'ARU(J) Type', 5X, 'Phi', 5X, 'Mu', 9X, 'X', 8X, 'Y', 8X, 'Z', 8X, 'XO', 6X, 'YO', 6X, 'ZO', /, 132('-'))(F5.1, ' Ang. Coordination Sphere Around ', A, 2X, 'Green = Above, Blue = Below Plane') .. << .<  -- x,y,z : = ;('ATOM ', A, 6F8.4)('ENDS')LU2 - 78(/, 'Angles (Degrees) At1...V...At2 with Vertex V = ', A, /, 132('-'))RealUnit(/, 'Real Angles I - ', A, ' - J', 8X, 'Real Edge I - J', 5X, A4, ' Polyhedron Dihedral Angles', 5X, 'Norm. IJK:IJL', 2X, 'K', 8X, 'L', /, 132('-'))(/, ':: Coordination Analysis Aborted !', //)(/, 'Tau-Descriptor for 5-Coordination (A.W.Addison,T.N.', 'Rao,J.Reedijk,J.van Rijn,G.C.Verschoor, J.Chem.Soc.Dalton ', 'Trans.(1984),1349-1356)', /, 132('-'))('Tau = (Beta - Alpha) / 60 = (', F6.2, '-', F6.2, ') / 60 =', F5.2, ' : (Extreme forms: Tau = 0.00 for SP and 1.00 for TP)')L>(//, 'Analysis of Five-Coordination (See R.R. Holmes in ', 'Progress in Inorg. Chem. Vol. 32 (1984),119-235 and References', ' Therein)', /, 132('-'), /, 'Idealized Dihedral Angles for', ' Trans Basal Angle :', F6.1, /8X, 'Del(13) & Del(23) Trigonal', ' Bipyramid (TP):', 2F6.1, /, 12X, 'Del(12) & Del(13) Square', ' Pyramid (SP):', 2F6.1, /, 'Distance Between TP and SP Along', ' Berry Coordinate:', F6.1)(/, 'Pivot(3)', 4X, 'Sum(/Del:C - Del:TP/)', 8X, 'Sum(', '/Del:C - Del:SP/)', 8X, F5.1, ' - Sum(/Del:C - Del:SP/)', 5X, 'Del(24) Th(24) Th(15)', /, 132('-'), 3(/, 1X, A, 8X, 3(F8.1, ' Deg.', 16X), 3F9.2))('Trigonal Bipyramid (TP) to Square Pyramid (SP)', ' ::: Perc. Along Berry Pseudorotation Coordinate:', F6.1, 2X, '::: D3h ---', A, ' C2v ---', A, ' C4v')k>(/, 'NOTE: This Analysis Depends on the Value of the', ' Trans Basal Angle that is used (Default Value = 150 Deg.).', /, 6X, 'The Pivot Atom that Best Describes a Berry Pseudo', ' Rotation is: ', A, /, 6X, 'The Percentage has been', ' Calculated for the Average value,', F7.1, ' Deg., of the', ' Second and Fourth Table Entry.', /, 5X, ' The Difference,', F7.1, ' Deg., Between the Second and Fourth Table Entry', ' (for pivot) should be Zero for a True', ' Berry Rotation.')( ' Distance (Ang) to SP Square Base Plane Defined by:', 4(1X, A))-B`D?=L?Q8?Ga>? ף;L9@̽w?BBL>333>>fff?4C?@I/ @pBHBDelaunay Cell Reduction?('Delaunay Cell Reduction [Tol-Axis =', F5.2, ', Tol-Angle =', F5.2, ']')(A, /, 80('='), /)ff>('See: H. Zimmermann & H. Burzlaff, ', 'Z. fur Krist. (1985) 170, 241-246')( 'INPUT CELL: ', A, 6F9.3)(2X, ' Proposal', I3, ' Delaunay Case', I3, 4X, 'Cycle', I3, 6X, 'Lattice Type: ', 2A)(4X, 'Subgroup Cell No.', I3, 24X, 'Lattice Type: ', 2A)(' Reduced Monoclinic Lattice Coordinates:', 3X, 'xm = ', F6.3, 1X, 'ym = ', F6.3, 1X, 'zm = ', F6.3)(5X, 'Out of Range [', 6F9.3, ']')(9X, 'a =', F9.3, 11X, 'b =', F9.3, 11X, 'c =', F9.3)( 5X, 'alpha =', F9.3, 8X, 'beta =', F9.3, 7X, 'gamma =', F9.3)(7X, 'Metric Tensor', 12X, 'Transf.-Matrix', 6X, 'Inverse Matrix')(3(F9.2), 2X, 3(F6.2), 2X, 3(F6.2))ff?33?@?@{8 #;@@?UUU@?hAA.eB333?L>BB> ?(':: Maximum number of allowed residues reduced:', ' Round ARU to 0.1 units!', /){Chiraltrigonalrhombohedral a triclinic b c alpha beta gamma monoclinicorthorhombictetragonalhexagonalcubicCANNOT INVERT OR MATRIX Ǎ??BB75?o:'7o:L= #<[Note: Based on SHELXL2014 Atomic Weights]( 6X,'Calculated Density =',F8.4,'(',I2,') g cm-3 [= Mg m-3]',30x,'** WARNING **')(/, 'NOTE: Atoms preceded by > * or < indicate ', 'disordered positions (SOF : < 50%, 50%, > 50%)', /)Diso O(/, 'NOTE: A # in the Atom Label Indicates a Label that', ' was Modified to Conform with the Label Convention (A4)', /)(/, A4, 'rdered Structure', 34X, 'Unit Cell Contents', ' (Based on Contents of Atom List, that may be Incomplete)', /, 132('='), /, 'Resd Site X(cen) Y(cen) Z(cen) Mol.Wt S.O.F', ' Z', 5X, A, 4X, A, 14(3X, A))(132('='))(':: Resd', I3, ', SOF', F6.3, ', Z', I3, ', ', A) (I3, A, 3F7.3, F9.2, F6.3, I4, 1X, 2F6.1, 14F5.1)(I3, A, 3F7.3, F9.2, F6.3, I4, 1X, 2I6, 14I5) 0.1 0(':: Moiety_Formula = ', A, /, ':: Sum_Formula = ', A, /, ':: Formula_Weight = ', F11.2, 1X, A, /, ':: Formula_Z = ', I11)( ':: SpaceGroup_Z = ', I11, /, ':: Formula_Z'' = ', F11.3)(30X, 102('-'), /, 8X, 'Unit Cell Weight =', F13.2, 11X, 2I6, 14I5)(37X, 'Add Non-Int. ', 2F6.2, 14F5.2)(/, 1X, 'Calculated Analysis (%) =', 17X, F13.1, F6.1, 14F5.1)(/, 10X, 'Moiety_Formula = ', A, //, 13X, 'Sum_Formula = ', A, //, 10X, 'Formula_Weight =', F12.2, 1X, A, //, 15X, 'Formula_Z =', I12, //, 12X, 'SpaceGroup_Z =', I12, ' ===> Z'' =', I3, ' /', I3, ' =', F8.3)(75X, 'Please Check the Derived Crystal Data.', /, 18X, 'F(000) = ', F11.1, ' [', F11.2, ']', 23X, 'They may be Incorrect for Disordered,', /, 75X, 'Incomplete or Polymeric Structures.')(16X, 'mu(', A, ') =', F12.2, ' cm-1 =', F8.3, ' mm-1', /)(':: mu(', A, ') =', F12.2, ' cm-1 = ', F7.3, ' mm-1')(5X, 'Resonant Scattering = ', I10, ' * 0.0001 - ', '(E. Girard et al. (2003). Acta Cryst. D59, 1914-1922)', //, 5X, 'Friedif = ', I10, 9X, ' - ', '(H. Flack & U. Shmueli (2007). Acta Cryst. A63, 257-265)')(':: Res.Scat. =', I12, ' x 0.0001', / ':: Friedif =', I12)(/, 8X, 'Predicted Volume = ', F10.1, '[', F10.1, ']', ' Ang**3, 298[', I3, ']K - (D.W.M. Hofmann (2002).', ' Acta Cryst. B58, 489-493)')(/, 'Note on F000: The first number is a pure electron count, the ', 'second number between [] is calculated from f,f'' & f"')(':: Predicted Vol =', F12.1, '[', F10.1, ']', ' Ang**3, 298[', I3, ']K')?8zD? #<o:<@̌?̽pA'7:8B=o*? A@F#tINONSYM('NONSYM Search for Additional (Non)Crystallographic', ' Symmetry between Residues (Experimental)', /, 132('='), //, '- Residue numbers with opposite signs indicate ', 'potential enantiomeric pairs', /, '- Hydrogen atoms omitted from the analysis', /, '- Residues with more than 6 atoms are analysed only', /)(/, 'RES#', ' Coords Center of Gravity', 8X, 'Main axes (hor)', 3X, 'EigenV', 3X, 'Asym', ' Angle a,b,c', /, 80('-'))(I3, F8.4, 2F9.4, 2X, 3F7.3, I8, F8.2, 3I4)(3X, F8.4, 2F9.4, 2X, 3F7.3, I8, F8.2, 3I4)(7X, 'Res.Mol.Wt. =', F9.2, 2X, 3F7.3, I8, F8.2, 3I4, /)(/, ':: Smallest angle of [RotAx] with Plane normal (', 3F4.0, ') = ', F6.3, ' Deg.', /)(':: Rotation :', 2I5, ' [', 3F7.3, ']', F8.2, F8.3)(/, 3X, 'Symm Op', 8X, 'Res#i Res#j', 6X, 'DirLatt Vector', 3X, 'Angle(Deg)', 1X, 'Shift(Ang)', /, 80('='))(':: Rota-Inversion:', 2I5, ' [', 3F7.3, ']', F8.2)(':: GlidePlane :', 2I5, ' [', 3F7.3, ']', 8X, F8.3)(':: Inversion at :', 2I5, ' ', 3F7.3)(':: Translation :', 2I5, ' ', 3F7.3)(/, 'Comparison of Orthogonal Coordinates of Transformed', ' Residue #I with those of Residue #J', /, 132('='), /, 'Atom I', 6X, 'XI', 5X, 'YI', 5X, 'ZI', 4X, 'RI', 2X, 'Atom J', 6X, 'XJ', 5X, 'YJ', 5X, 'ZJ', 4X, 'RJ', 1X, 'Dist(Ang) Tnr', /, 85('-'))(A, 3F7.3, F6.2, 2X, A, 3F7.3, F6.2, F10.3, I5)(/, ':: RMS-Fit = ', F10.3, ' Ang.', ' (Note: Use Quaternion FIT for an accurate fit)')(/, ':: Warning: The Pairwise Atom Association', ' is Tentative and may be Erroneous', /)(':: RMS-FIT .GT.', F5.2, ' >>> NO Bond Comparison', /)??=@?@4C8.>(A,'-',A,5X,A,'-',A,F10.4,'(',I3,')',F10.4,'(',I3,')',F10.4,F10.4)(A,'-',A,'-',A,3X,A,'-',A,'-',A,F8.2,'(',I3,')',F8.2,'(',I3,')',F8.2,F8.2)('Comparison of the Bonds of the Fitted Residues', /, 46('='), //, 'Resd#',I1, 14X, 'Resd#', I1, 18X, 'Dist#1', 9X, 'Dist#2', 6X, 'Diff', 2X, 'Diff/Sig', /, 85('='))(/, ':: RMS Bond Fit = ', F10.4, ' Ang.')('Comparison of the Bond Angles of the Fitted Residues', /, 52('='), //, 'Resd#', I1, 20X, 'Resd#', I1, 25X, 'Ang#1', 8X, 'Ang#2', 4X, 'Diff', 1X, 'Diff/Sig', /, 91('='))(/, ':: RMS Angle Fit = ', F10.3, ' Deg.')('Molfit with Quaternion Transformation Method', ' (see: A.L. Mackay, Acta Cryst.(1984), A40, 165-166)', /, 132('='), /)_fit.spf(':: FIT Inverted Resd', I2, ' on Resd', I2, ' gives the best fit', /)(INVERT)('TITL ', A, ' - FIT RESD', I3, A, ' TO RESD', I3, ', N =', I3, /, 'RESD 1')(':: Residues are IDENTICAL', /)('Fit Rotation angle about (Pseudo)axis [l,m,n] = ', F10.2, ' Degree', /, 'Direction Cosines with Orthogonal Cell l,m,n = ', 3F10.6, /, 'Components in crystal system', 20X, 3F10.6, //, 'Starred Atom Pairs are those used for the FIT. ', 'Other Atoms are Paired on Sequence Number and need not to ', 'Correspond.', //, 'Transf. Orthogonal Coord. Mol1', 5X, 'Orth. Coord. Mol2 with Resp. to C.G.', 1X, 'Dist (A)', /, 80('-'))(A, A, 3F10.3)(1X, 2(A, 1X, 3F8.3, 4X), F7.3, 1X, A)D(/, ':: Weighted and Unit Weight RMS-Fit: ', 2F7.3 ,' Ang, No of Fitted Atoms:', I4, /, /, ':: Weighted and Unit Weight RMS-Fit: ', 2F7.3 ,' Ang, No of Non-H Atoms:', I4)('RESD 2')('STRAW', /, 'COLOR RESD', /, 'OVERLAP MARGIN 0.0', /, 'SET PAR 149 0.0', /, 'LABEL ON', /, 'PLOT') -p o:@pB׳??C4C(/, 'Expected number of reflections in sphere ', '(NSYM =', I3, ')', //, 'THMAX(MoKa) N N/NSYM N(LAUE) ', 'THMAX(CuKa) SINT/LAMBDA', /, 80('='), /)(I5, 5X, 3I10, F10.2, F12.3)A@@g5??Y??`D??r1?'7('Input Atoms Moved')('Donor --- H....Acceptor [ ARU ]', 6X, 'D - H', 6X, 'H...A', 6X, 'D...A', 2X, 'D - H...A')(I2,A,I2, A,'--',A,'..',A,'[',A ,']',F7.4,'(',I2,')',F7.1,'(',I2,')')(8X,I2,A,'--',A,'.. ?',16X,F7.4,'(',I2,')')(/, ':: X-H Distances have been NORMALIZED', /)(/, 'Problem in PLA089', 3I10, /)('Analysis of Potential Hydrogen Bonds and Schemes with ', 'd(D...A) < R(D)+R(A)+0', F3.2, ', d(H...A) < R(H)+R(A)', F5.2, ' Ang., D-H...A >', F6.1, ' Deg', /, 132('='), /, 'Note: - ARU codes in [] are with reference to', ' the Coordinates printed above (Possibly transformed, when', ' MOVE .NE. 1.555)', /, 132('='), /)('Nr Typ Res Donor --- H....Acceptor [ ARU ]', 6X, 'D - H', 6X, 'H...A', 6X, 'D...A', 2X, 'D - H...A', 4X, 'A..H', '..A*', 1X, 'A''..H..A" Sum(XY,YZ) Sum(XZ)', /, 132('-'))('X-H Bonds normalized: G.A. Jeffrey & L. Lewis', ', Carbohydr.Res. (1978), 60, 179', /, 22X, 'R.Taylor & O.Kennard, Acta Cryst. (1983), B39, 133)', /):: No Classic Hydrogen Bonds Found @(/, 'Normalized X-H Atom Positions', /, 132('='), /, 'Atom', 10X, 'x', 9X, 'y', 9X, 'z', 9X, 'XO', 8X, 'YO', 8X, 'ZO', /, 132('-'))(A, 6F10.4)(/, 'For C--H...Acceptor Interactions See: ', 'Th. Steiner, Cryst. Rev, (1996), 6, 1-57')(/, 'H-Bond classification [G.A.Jeffrey, H.Maluszynska &', ' J.Mitra., Int.J.Biol.Macromol.(1985),7,336-348]', /, 132('-'), /, '2-Centre (linear) D-H...X most prob. angle 160 deg', ' - also: G.A.Jeffrey & W.Saenger, Hydrogen Bonding in ', 'Biological Structures', /, '3-Centre (bifurcated) SUM of 3 angl. about H = 360 deg', 20X, 'Springer-Verlag, Berlin, 1991, pp 20.', /, '4-Centre (trifurcated)')(/, 'Analysis of Potential Donor/Acceptor Atoms', ' -- (Major Disorder Form Only)', /, 132('='), //, 'At.Nr D/A', 4X, '#Cov.Bonds', 4X, '# H', 5X, '#D-H..A', 3X, '#A..H', 3X, '#A..H-C', 2X, 'Sum(A-H)', 3X, 'Sum(A-X)', /, 132('-'))(I4, 2X, A, 2X, I6, 6X, A, 1X, A, 5I9)@@?>?B @?H-BONDS Intra(A,F6.1,'(',I2,')',A,10X,F6.1,'(',I2,')')'F6.1,'(',I2,')',"('HBON ', 3(A, ' '), 4F8.4, ' = ', /, 5X, 2F10.4, 2F10.2, I12)?`D>=(I4,6X,2A,'[',F9.2,'] ... ',2A,'[',F9.2, '] = ',F6.3,F7.2)(I2,I3,F9.2,' -- ',11(F9.2,A))(19X,11(F9.2,A))('Error in PLA091')('Analysis of Hydrogen Bonded Molecular Aggregates', ' (See also Acta Cryst. B36, 1980, 2113 - 2115)', ' -- (Major Disorder Component Only)', /, 132('='), /)(/, 20X, 'Coordinates of Donor and Acceptor Atoms', 32X, 'Coordinates of D/A-Bonded Atom(s)', /, 20X, 39('='), 32X, 33('='), //, ' D/A I [ ARU ] X Y Z --', ' D/A J [ ARU ] X Y Z', 3X, 'Atom K X Y Z I..J--K Angle', /, 132('-'))(':: Too Many Interactions for Aggregate Analysis', /)('Analysis of Short Non-Hydrogen Inter-Molecular', ' Contacts For Inter-Molecular Clusters and/or Networks', 3X,'(Minor Disorder Excluded)', /, 132('='), //, 'Contact-Nr Atom I[ ARU ]', 6X, 'Atom J[ ARU ]', 4X, 'd(I-J)', 3X, 'Del', /, 132('-'))(/, 57X, 14('='), /, 56('*'), A, I3, 1X, 60('*'), /, 57X, 14('='), /) Aggregate =('(N:M) : ARU -- Connected with N Hydrogen Bonds', ' to/from M ARU(S).', 4X, 'T = Translated Molecule (Infinite', ' chain etc.)', /, 132('-')) Cluster =('(N:M) : ARU -- Connected with (N) Interactions', ' to/from (M) ARU(S).', 4X, 'T = Translated Molecule (Infinite', ' chain etc.)', /, 132('-'))('Search for ARU-Circuits (Max =', I3, ' Membered)', /, 132('='))(//, '*** etc, etc, etc .. ***', /)('Search for Infinite ARU-Chains (Max =', I3, ')', /, 132('='))@(/, I3, '-Membered ARU-Circuit - ResCount - ', 30(I2, ','))(14F9.2)(/, I3, '-Membered Infinite ARU-Chain (Translation [', 3I3, '])')(/, ':: Search Aborted - Storage Overflow')?`DzDZG('Analysis of the (Cooperative) Hydrogen Bond Network', ' (i.e. (In)Finite O-H...O-H...O-H.. Chains and/or Rings', ' (Max =', I3, ' Membered))', /, 132('='), /)(/, 57X, 12('='), /, 56('*'), ' NetworK =', I3, 1X, 62('*'), /, 57X, 12('='), /)(2X, 'Code Acc Donor Atom', 10X, 'X', 7X, 'Y', 7X, 'Z', 7X, 'Acceptor Atom', 7X, 'X', 7X, 'Y', 7X, 'Z ', 'up to BondCode(s) of Forward Link(s)', /, 132('-'))(F6.3, 2X, A, 2X, A, A, '[', F9.2,']', 3F8.4, 2X, A, A, '[', F9.2, ']', 3F8.4, 3(F9.3, A))(12X, A, 10X, 3F8.4)(96X, 3(F9.3, A))(/, 44X, 30('-'), //, 'Hydrogen Bonds are Coded as', ' N.IJK Where N = Sequence Number of Hydrogen Bond', ' (NOTE: New Hbond Numbering system)', /, 40X, 'I - 5 = Nr of Translation Units Along A-Axis', /, 40X, 'J - 5 = Nr of Translation Units Along B-Axis', /, 40X, 'K - 5 = Nr of Translation Units Along C-Axis', //, 'Ring Closure Links are Indicated', ' with ''R'' and Infinite Chain Links With ''T'' ')('>> J0=0 Problem in PLA092, Loop abort')(/, '=>> Problem with ring-search; aborted', 3I10, /)Ring Chain(/, 'Directed', I3, '-Membered Cooperative O-H...O-H...O-H.. ', A, ', - Code', I4, /, 90('='), /, 'BondCode', 2X, 'Donor Atom', 12X, 'X', 7X, 'Y', 7X, 'Z', 10X, 'XO', 7X, 'YO', 7X, 'ZO', 4X, 'D-H...A', /, 90('='))(/, ':: Too many rings - Listing Aborted')(':: Directed', I3, '-Membered O-H...O-H...O-H.. ', A, ' - Code', I4)(F7.3, 2X, A, '[', F9.2, ']', 2X, 3F8.4, 2X, 3F9.4, F9.2)?{?zD D A,3F7.4,F8.2,'(',I3,')')(1X,A,'[',F9.2,'], ',3F7.4,2A,'[',F9.2,'], ',3F7.4,(89X, >> ('HBON ', A, '[', F8.2, ']', 3F7.4, 1X, A, '[', F8.2, ']', 3F7.4)?(':: Resd', I3, ' - Infinite (Type', I1, ') 1D-Chain ', ' - Base Vector: [', 3I3, ']')(/, ':: Starred ARUs belong (chemically) to the ', 'previous ARU and', ' Hashed ARUs are also in Translation')(/, ':: Analysis of Covalent/Coordination ', 'Type1 Polymeric Structure(s)')(/, ':: Analysis of Short Contact Cluster ', 'Type2 Polymeric Structure(s)')(/, ':: Analysis of H-Bonded Aggregate ', 'Type3 Polymeric Structure(s)')(':: Resd', I3, ' - Infinite (Type', I1, ') 2D-Network')(':: Base Vectors: ', 2(I5, ' : [', 3I3, '], '), ' Plane: (', 3I3, ')')(':: Resd', I3, ' - Infinite (Type', I1, ') 2D-Network ', ':: Base Vectors', ':', 2(' #', I1, ' = [', 3I3, '], '), ' - Plane: (', 3I3, ')')(':: Resd', I3, ' - Infinite (Type', I1, ') 3D-Framework', ': Det =', I2)(':: Base Vectors: ', 3(I5, ' : ', 3I3, ' , '))(':: Resd', I3, ' - Infinite (Type', I1, ') 3D-Framework' , ' :: Det =', I2, ', Base Vectors: ', 3(' #', I1, ' =[', 3I3, '], '))('Problem in PLA094: MD4 =', I10, 2X, '(Ignored)')(/, ':: Maximum number of Polymeric Residues Exceeded')?ff>( 'Dev. (Ang)',10X, F8.4,'(',I3,')',F8.4,'(',I3,')')( 'Cs(I)-Asym-Par (Deg)', ( 'C2(I)-Asym-Par (Deg)', ( 'Ring Bond Angle(Deg)', ( 'Tors(I-J) (Deg)',10X, ( 'Cs(I-J)-Asym-Par (Deg) ',( 'C2(I-J)-Asym-Par (Deg) ',( 'Ring Bond Distance (Ang) ',( A,' - ',A,F10.4,'(',I3,')',5X,F10.2,'(',I3,')',2X,A)('Q(',I1,') =',F9.4,'(',I5,') Ang., Phi(',I1,') =',F8.2,'(',I5,') Deg')('Puckering Amplitude (Q) =',F8.4,'(',I5,') Ang, Theta =',F8.2,'(',I5,') Deg, Phi =',F8.2,('Angle between ',3A,' and ',3A,' = ',F10.0,'(',I3,')',' deg.')('Total Puckering Amplitude Q =',F8.4,'(',I5,') Ang.')('Ring Puckering Analysis (Cremer & Pople) - (e.s.d.', ' following Norrestam, Acta Cryst. (1981), A37, 764-765)', /, 132('-'), //, 19X, 'Symmetrical Forms', 70X, 'References', /, 19X, 17('-'), 70X, 10('-'))('5-Membered Rings : E : Envelope - Phi = k X 36', 24X, 'D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97,(1975),1354-1358', /, 19X, 'T : Half Chair- Phi = k X 36 + 18 ', /)('6-Membered Rings : C : Chair - Th = 0.0', 37X, 'J.C.A. Boeyens, J.Cryst.Mol.Struct. 8,(1978),317-320', /, 19X, 'H : Half-Chair- Th = 50.8; Phi = k X 60 + 30', /, 19X, 'E : Envelope - Th = 54.7; Phi = k X 60', /, 19X, 'S : Screw-Boat- Th = 67.5; Phi = k X 60 + 30', /, 19X, 'B : Boat - Th = 90.0; Phi = k X 60', /, 19X, 'T : Twist-Boat- Th = 90.0; Phi = k X 60 + 30', /)('7-Membered Rings : C : Chair', 43X, 'I.K. Boessenkool et al., J.Cryst.Mol.Struct., 10,(1980),11-18', /, 18X, 'TC : Twist-Chair', /, 19X, 'B : Boat', /, 18X, 'TB : Twist-Boat', /)('8-Membered Rings :CR : Crown - Q(2)=Q(3)=0, Q', '(4)', 2A, '0', 28X, 'Palyulin et al., J.Mol.Struct.,70,(1981', '),65-75'/19X,'B : Boat - Q(3)=Q(4)=0, Q(2)',A,' 0 Ph', 'i(2) = k X 90 + 45'/18X, 'BB : Boat-Boat - Q(3)=Q(4)=0, ', ' Q(2)', A, ' 0 Phi(2) = k X 90 '/19X, 'C : Chair - ', 'Q(2)=Q(4)=0, Q(3)', A, ' 0 Phi(3) = k X 45 '/18X, 'LC : L', 'ong-Chair- Q(2)=Q(4)=0, Q(3)', A, ' 0 Phi(3) = k X 45', ' + 22.5'/)(/, 'Definitions (All Values Rounded on Esd)', /, 40('-'), /, 'Dev', 12X, '- Deviation of Atom I from ', 'Cremer&Pople Plane (Defined Differently from Least-Squares ', 'Plane)', /, 'Cs(I),C2(I) - Mirror Plane and 2-Axis Asym. ', 'Par. for Atom I (See Duax et al., Topics in Stereochemistry,', 'V-9, (1976) pp.271-383)', /, 'Cs(I-J),C2(I-J)- Asymmetry ', 'Parameters for Bond I-J', /, 'Tors(I-J) - Torsion Angle', ' for Bond I-J', /)(//, 'Descriptors for Torsion Angles', 40X, 'Descriptors for Ring ', 'Substituents (J.Appl.Cryst.,1983,16,431)', /, 30('-'), 40X, 62('-'), //, 'Torsion Angle Range', 5X, 'Full Descriptor', 5X, 'Short Descriptor', 10X, 'Angle Range of Subst. Full ', 'Descriptor', 5X, 'Short Descriptor', /, 60('-'), 10X, 60('-'), /, 4X, '0 TO 30 Deg', 5X, '+ Syn-Periplanar', 7X, '+sp', 23X, '0 TO 30 Deg.', 12X, 'Axial', 12X, 'ax', /, 3X, '30 to 90', 9X, '+ Syn-Clinal', 11X, '+sc', 22X, '30 to 60', 11X, 'Bisectional', 12X, 'bi', /, 3X, '90 to 150', 9X, '+ Anti-Clinal',11X, '+ac', 22X, '60 to 90', 12X, 'Equatorial', 12X, 'eq', /, 2X, '150 to 180', 9X, '+ Anti-Periplanar', 7X, '+ap', /, 4X, '0 to -30', 9X, '- Syn-Periplanar', 7X, '-sp', /, 2X, '-30 to -90', 9X, '- Syn-Clinal', 11X, '-sc', /, 2X, '-90 to -150', 9X, '- Anti-Clinal', 11X, '-ac', /, 1X, '-150 to -180', 9X, '- Anti-Periplanar', 7X, '-ap')(//, '*** NOTE *** ', '- For Ring Puckering Comparisons: Make Sure that the', ' Absolute Configuration, Pivot Atom and Cyclic Sense Agree.', /, 13X, '- The "RING AT1 AT2 AT3 ... ATn" Instruction Gives', ' the User Explicit Choice of Pivot Atom (AT1) and Sense', ' (AT2).', /, 13X, '- Use TRNS Instructions to Obtain the', ' Required Absolute Configuration.',/, 13X, '- The Values of', ' Theta and Phi [ = Phi(2)] Depend on the Abs. Conf. and the', ' Choice of the First and Second Ring Atom.', /, 13X, '- Alternatively, Appropriate Phase Shifts may be Applied', ' to the Same Effect (see Below)', //, 13X, 'For Correct Usage', ' of C&P Puckering Parameters see also: D. Cremer, ', 'Acta Cryst. (1984). B40, 498-500.', /)sp(132('-'), /, 5X, '(Continued)', 6X, 8(3X, A, ' -->'))(20X, 8(10X, A))('Hexafuranose Nomencl.', 4X, 'O5', 11X, 'C2', 11X, 'C3', 11X, 'C4', 11X, 'C5', 9X, '(IUPAC-IUB: Eur.J.Biochem. (1983), 131, 5-7)')('Pentafuranose Nomencl.', 3X, 'O4', 11X, 'C1', 11X, 'C2', 11X, 'C3', 11X, 'C4', 9X, '(IUPAC-IUB: Eur.J.Biochem. (1983), 131, 5-7)')(I3, '-Membered Ring (', I2, ')', 8(3X, A, ' -->'))('Weighted Average Ring Bond Distance = ', F6.4, '(', I3,',',I3,') Ang. - NOTE: 1st esd. Internal, 2nd esd External.')('Weighted Average Abs. Torsion Angl. = ', F6.2, '(', I3, ',',I3,') Deg.',3X,'see: e.g. Domenicano et al., Acta Cryst.', '(1975), B31, 221-234.')('Cremer & Pople Puckering Parameters', 2X, '[D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), ', '1354-1358]', /, 132('-'))(/, ':: C & P - Puckering Analysis may be DUBIOUS since', ' %(Bond Distance Range/Average) =', F6.1, ' > ', F5.1, ' %', /)(/, '* NOTE * ', '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Q(4) into - Q(4), Phi(2) into Phi(2) + 90 and', /, 11X, 'Phi(3) into Phi(3) + 135')(//, '* NOTE * ', '- A Change of the Absolute Configuration Transforms Theta', ' into 180 - Theta and Phi into 180 + Phi.', /, 9X, '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Theta into 180 - Theta and Phi into Phi + 120.', /, 9X, '- A Change of the Sense Transforms Theta into 180 - Theta', ' and Phi into 180 - Phi, and Vice Versa.')(/, '* NOTE * ', '- A Change of the Absolute Configuration Transforms Phi(2)', ' into 180 + Phi(2).', /, 9X, '- A Cyclic Forward Shift of the Pivot Atom from At1 to At2', ' Transforms Phi(2) into Phi(2) + 144.', /, 9X, '- A Change of the Sense Transforms Phi(2) into 180 - Phi(2).')(/, 'Pseudorotation Parameters P and Tau(M), (S.T.Rao, ', 'E.Westhof & M.Sundaralingam, Acta Cryst (1981), A37, 421-425)', /, 132('-'))('P =', F6.1, '(', I3, ') Degree, Tau(M) =', F6.1, '(', I3, ') Deg. for Reference Bond ', A, '--> ', A, ' [add 144 Deg. to P for each shift to next Bond]')(84X, '[Ring-Sequence Change of Sense : P ---->>> - P]')(/, 'Note: DELTA [Defined in Altona,C.,Geise,H.J.,', 'Romers,C.(1968). Tetrahedron, 24, 13-32] = 2 * P =', F7.1, ' Deg.')(/, 'Nearest Furanose Pucker Descriptor - (see W. Saenger', ', Principles of Nucleic Acid Structure, 1983, pp19', /, 132('-'))-exo -endo('Descriptor: T(wisted) ', 2A, ', ', 2A, 5X, 'Absolute Configuration: ', A)('Descriptor: E(nvelope) ', 2A, 5X, 'Absolute Configuration: ', A)(/, 'Closest Pucker Descriptor: Twisted on ', A, '-- ', A)(/, 'Closest Pucker Descriptor: Envelope on ', A)('No C & P - Puckering Analysis since =', F5.1, ' < ', F6.1, ' Deg.')BiEqAx(31X, 'Analysis of Ring Substituents', /, 31X, 29('='), /, 6X, 'Bond', 13X, 'Distance', 5X, 'Angle with C&P Plane Normal', /, 63('-'))??@@@FB}&'7333?fff?@@A>pB@8C> #> ACAAAgCoCrEuFeIrMnN NiO PdPtRuSbTiV H(('Bond Valence Analysis - Assume Valence = ', A, ' -- Min. BondVal Contribution = ', F5.2, ' * Cation Val.', /, 100('='), /, 'N.E. Brese & M. O''Keeffe', ' (1991) Acta Cryst. B47, 192-197.', /, 'I.D. Brown (2002). The Chemical Bond in Inorganic', ' Chemistry: The Bond Valence Model. ', 'Oxford University Press.')(/, 'Nr', 6X, 'Bond', 12X, 'Dist', 6X, 'R', 4X, 'B BVal Sum Diff - Source')C (7X, F6.0, F4.0)(I2, 2X, 2A, F10.4, F7.4, F5.2, 3F6.3, ' - ', A)(4X, 2A, F10.4, 33X, '(Contribution below Minimum, Skipped)')(4X, 2A, F10.4, 33X, '(Contribution not Tabulated, Result Dubious !)')Cu(2A, ' Vsum =', F6.2, ', Dmax =', F8.4, ', Nsum =', I3)??@('[', I6, '] = ', A)?v('Statistics of Bond Length per Bond Type (NOTE: ', 'A Indicates 10 Occurrences, B Indicates 11, Etc. and', ' * more than 35)', /, 132('='), //, 'Bond Type Nr', 4X, 'B.P.', 2X, 'd(min)', 2X, 'd(max)', 3X, 'd(av) Sumrad Note', 2X, '0.0', 7X, '0.5', 7X, '1.0', 7X, '1.5', 7X, '2.0', 7X, '2.5', 7X, '3.0 Angstrom', /, 58('-'), 3X, 35('I-'), 'I')(F8.4)Hw-(2A, ' -- ', 2A, I4, A, 3F8.4, F7.2, 4X, A, 3X, A, /) C-C(//, 'Selected Bond Lengths (Angstrom) - ', 'see M.F.C. Ladd & R.A. Palmer, ', 'Structure Determination by X-Ray Crystallography (1985)', /, 132('='), //, 49X, 'Formal single bonds', /, 49X, 19('-'), /, 'C4-C4 1.54 C4-C3 1.52 C4-C2 1.46 C4-N3 1.47 C4-N2 ', '1.47 C4-O2 1.43 C3-C3 1.46 C3-C2 1.45 C3-N3 1.40 ', 'C3-N2 1.40', /, 'C3-O2 1.36 C2-C2 1.38 C2-N3 1.33 C2-N2', ' 1.33 C2-O2 1.36 N3-N3 1.45 N3-N2 1.45 N3-O2 1.36 ', 'N2-N2 1.45 N2-O2 1.41', //, 49X, 'Formal double bonds', /, 49X, 19('-'), /, 'C3-C3 1.34 C3-C2 1.31 C3-N2 1.32 C3-O1', ' 1.22 C2-C2 1.28 C2-N2 1.32 C2-O1 1.16 N3-O1 1.24 ', 'N2-N2 1.25 N2-O1 1.21', /)('Formal triple bonds', 17X, 'Aromatic bonds', /, 19('-'), 17X, 14('-'), /, 'C2-C2 1.20', ' C2-N1 1.16 C3-C3 1.40 C2-N2 1.34 N2-N2 1.35', //, 'The notation in the table indicates the connectivity of the', ' atoms', //, 'For more detailed standard bond distance tabulations see: ', 'J. Chem. Soc. Perkin II, (1987), S1-S19;', /, 'J. Chem. Soc. Dalton Trans. (1989), S1 - S83 or ', 'International Tables C, (1992), 707-791.')?8?o:=A?>̌??̬??Bo: BB @BtBB@4CpA?o;?BBB=?@A(AAA>̼AAAffA(':: Type Y(es) to continue this plot sequence, ', ' or another instruction', /)@L?>??L==@@@@̼@B?33?@?8XR XROTYR YROTZR ZROT(///, 'Range for Generating Atoms is X:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')',/, 30X, 'Y:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')' /, 30X, 'Z:', F8.4, ' TO', F7.4, ' (', I3, ' -', I3, ')')II('Maximum Number of Polyhedra', I5, ' has been Exceeded')(':: Error Nr.', I3, ' in POLY')('Maximum Number of Atoms', I5, ' has been reached')p??8 Ao:=w+2??zD@pB@fff?D<o:?w+2 AC8?@@w+2?o:'78?D> UNKNOWN INSTRUCTION - IGNORED', /)('PLOT ADP RESD ', I5)MENU ONENTER RETURNCOOR******A@@o:?@F?@C?3 ?@̌?@@Ѹ?>'7G?r?^?.>MJM]ME|M/YMqMMNvXM??L? @?Ѹ('Give Text[size =', F5.2, ']', A)Give Text:@?L=NOMOVE AND NO EXPAND FORCEDNOMOVE FORCEDINPUT ATOMS MOVED X YProb = Temp = RES= - (>4š> ??>@`(/, ':: Sorry, No Analysis for JANA(F) data.', /)(/, ':: Sorry, No Analysis when Weight Parameter A ', 'Negative', /)(/, ':: Determine Theta(max) Dataset')(/, ':: Theta(max) =', F6.2)(/, ':: Sorry: CIF & FCF (LIST 4) style data required ', 'for running TwinRotMat', /)TWINROTM(/, 'TwinRotMat: Analysis of the Fo/Fc CIF for Unaccounted' ,' (Non)Merohedral Twinning', /, 79('='), /)ANALVAR(':: W1, W2 =', 2F10.4)(/, ':: Bijvoet/Hooft Analysis with SHELXL/FCF(hklf4) Only !', /)(/, ':: No Reflections found')?K]@IOSLIOSWLINELOGLNPP SCATSETSIGLSTANVARI(/, ':: Hmax =', I5, ', Kmax =', I5, ', Lmax =', I5)(/, 'ST/L d # Nobs R1 wR2 S', ' 0 Percent Distr. for I .gt. 2*s(I) 100', /, 80('='))(F4.2, F5.2, 2I6, 3F6.3, 1X, A)(39X, 'I', 19X, 'I', 19X, 'I', /, 19X, 'Percent Observed: 0',18X, '50', 17X, '100')(/, ':: R1 =', F6.3, ', wR2 =', F6.3, ', S =', F6.3, ', Nref =', I7, ', Nobs =', I7, ', Npar =', I5)(/, ':: R1 =', F6.3, ', wR2 =', F6.3, ', S =', F6.2, ', Nref =', I7, ', Nobs =', I7, ', Npar =', I5)('::',13X, 'wR2 =', F6.3, ', S =', F6.3, ' (Non Optimized Weights)')('::',13X, 'wR2 =', F6.3, ', S =', F6.2, ' (Non Optimized Weights)')NPP for (Fobs**2 - Fcalc**2) / Sigma(Fobs**2)('Sigma Includes SHELXL WGHT Par.', 2F9.4)? A?@@ @B>B}B\yDAnalysis of VarianceA(':: Sigma Includes SHELXL WGHT Par.', 2F9.4)(':: K = Mean[Fo^2]/Mean[Fc^2] for Group - ', '(Fo^2, Fc^2 from FCF)')('Fc/Fc(max)', 4X, 11F6.3)('Number in Group ', 10I6)(' GooF ', 10F6.3)(' K', F7.3, 9F6.3)('Resolution(A)', 1X, 11F6.2)('Resolution Dependence for Fc/Fc(max) .LT.', F7.3)('Abs(', A, ')', 4X, 14I5)('Number ', 14I5)('PerObs Fo2', 14I5)('PerObs Fc2', 14I5)fff???}B}AWorkinGA(/, 'Sorted List of Twin Overlap Candidates', /, 60('='), /, ' H K L Iobs Icalc SigI', ' Delt/Sig Theta', /, 60('='))(/, 'Alpha = (Iobs - Icalc) / (Jcalc - Icalc)', /)(' H K L Iobs Icalc SigI', ' Delt/Sig Theta', ' DTheta Alpha Rot Axis', /, 89('='))(3I3, 2F13.2, 2F9.2, 3F7.2, 3I5)(60('='))?PG@?B8B4CL=Dd??zDToo few Fobs .GT. Fcalc Reflections for TwinRotMat Analysis(/, 'Section 8', /, 79('='), /, 'Check for Unaccounted Twinning with the TwinRotMat Algorithm', ' - N(selec) =', I6, /, 79('='))('Note: This Analysis is Based on Fc calculated from', ' Coordinates in the CIF.', / 79('='))('Note: This Analysis is Based on Fc Taken from Fo/Fc', ' File', /, 79('='))(/, ':: Too few Fobs >> Fcalc Reflections for', ' TwinRotMat Analysis', /)Fc from CoordinatesFc from Fo/Fc File TwinRotMat33?@@('Analysis of Fo/Fc Data for Unaccounted (Non)Merohedral', ' Twinning for: ', A)('Cell:', F8.5, 3F7.3, 3F7.2, 2X, 'Spgr: ', A)('Criteria: DeltaI/SigmaI .GT.', F5.1, ', DeltaTheta', F5.2, ' Deg., NselMin =', I4)('N(refl) =', I7, ', N(selected) =', I5, ', IndMax =', I3, ', CritI =', F4.1, ', CritT =', F5.2)('Wavelength Used in this Analysis', F10.5, ' Ang.', /)No Refl Selected(/, 'No Applicable Twin Law(s) Detected from Fo/Fc Analysis', '-or Already Accounted for', /)ff?('2-axis (', 3I4, ' ) [',3I4, ' ]', ', Angle () [] =', F6.2, ' Deg, Freq =', I6)(8X, 13('*'))(24X, 13('*'))(2I2, I3)f('(', F6.3, 2F9.3, ') (h1) (h2)', 19X, 'Nr Overlap =', I6)('(', F6.3, 2F9.3, ') * (k1) = (k2)', 25X, 'BASF =', F6.2)('(', F6.3, 2F9.3, ') (l1) (l2)', 24X, 'DEL-R =', F6.3)(/, 'Note: Symmetry Equivalent Twin Laws are not Listed !', /)No Twin Law Detectedff?33?@@?333??33@ #>? @(3X, 'nr', 6X, 'H K L', 7X, 'FOK', 7X, 'FCK', 7X, 'SIG', 5X, 'HT KT LT', 6X, 'FCKT', 8X, 'TH', 7X, 'THT', 4X, 'DEL-TH', /, 105('='))(':: Unobserved Partner for ', 3I5, ' : ', 3I5)(3I4, 2I8, I4)(I5, I7, 2I4, 3F10.2, I7, 2I4, 4F10.2)(5X, I7, 2I4, 3F10.2)(/, ':: TwinRotMatrix #', 4I5)(':: Total Number of Reflections in HKLF 5 file =', I6, /, ':: Number of which with Twin Contribution =', I6, /, ':: Estimated BASF Line =', 8F6.2)??@RESOPlotTwinLat33@Twin Matrix(3F7.3)('[', I3, 2I5, ' ]')('(', I3, 2I5, ' )')Zone - H =Zone - K =Zone - L =('Resol = ', F5.1)(' BASF =', F6.2)('DRVAL =', F6.3)('SpGr ', A)('a ', F7.2)('b ', F7.2)('c ', F7.2)('alpha', F7.2)('beta ', F7.2)('gamma', F7.2)@fff?ff>?8B4C>L>333??@? #< ף<>=I(calc)I(obs)log[I(calc)]log[I(obs)](/, ':: Space Groups Differ: ', A, ' & ', A, /)I(obs)1I(obs)2log[I(obs)1]log[I(obs)2]SCATTER PLOT(I8)(A, '-Max', 3X, F10.2)(A, '-Max', F8.4)('N(refl) ', 2I8)('N(plot) ', I8)('Scale', 12X, F8.4)('NP-Plot-CC', 7X, F8.4)('NP-Plot-INTERCEPT', F8.4)('NP-Plot-SLOPE', 4X, F8.4)('A ', 2F8.4)('B ', 2F8.4)('C ', 2F8.4)('Alpha ', 2F8.2)('Beta ', 2F8.2)('Gamma ', 2F8.2)('Volume ', 2F8.1)('R1 (CIF)', F7.4)('wR2 (CIF)', F7.4)('S (CIF)', F7.4)('R(int) ', F7.4)('SPGR1 ', A)('SPGR2 ', A)('R_A ', 2F8.4)('R_B ', 2F8.4)('R_C ', 2F8.4)('R_Alpha ', 2F8.2)('R_Beta ', 2F8.2)('R_Gamma ', 2F8.2)('(', 3F7.3, ')')('(', 3F7.3, ') A')('(', 3F7.3, ') B')??33@@33@33s@? @@?L>END EXIT FROM NPP NUVAL NUVALUSET SIGMA SLOPE WGHT Memory Allocate Problem in PLA120(//,'Hooft y Parameter Value .',F9.3,'(',I2,')')(/,'Flack Parameter Value ....',F8.3,'(',I2,')')(/, 'No BIJVOET/HOOFT Analysis for Neutron data')(/, ':: No Bijvoet Pair Analysis for Centrosymmetric', ' Structure')(':: No Bijvoet Pair Analyses: More than', I6, 'Reflections (use Merged Data)')('Section 9')(79('='), /, 'Bijvoet Pair Analysis - F(calc) from ', A, /, 79('='))(/, 'Excluded Outliers with Observed Bijvoet Difference', ' .GT.', F10.2, /, 79('='), /, 'Nr H K L FOKD FCKD SIGD', /, 79('='))(I3, 3I5, 3F10.2)(/, 20X, 'etc.', /)('Analyses of Bijvoet-Pair (Friedel-Pair) Differences', ' for abs(Fcalcl**2 - Fcalc2**2))/Sigma .GT. ', F6.2, /, 101('='), 24X, '|I+-I-|', /, 125X, 7('-'), /, ' H1 K1 L1 FO1**2 FC1**2 SIGMA1', ' H2 K2 L2 FO2**2 FC2**2 SIGMA2 DELOBS ', 'DELCALC SIG(DEL) DLC/SIG DLO/DLC DC-DO/S I+ + I-', /, 132('='))(/, 'Flack Parameter Value ....', F8.3, '(', F6.3, ')')('Number of Bijvoet Pairs ..', I8, '[', I6, ']')('Friedel Pair Coverage ....', I8, '%')('Res.Scat..................', F8.4, /, 'Friedif ..................', I8)(/, 62X, 'DLC DLO |I+-I-|', /, 41X, 'DEL', 5X, 'DEL SIG --- --- -------', /, ' H1 K1 L1 I1(obs) H2 K2 L2 I2(obs) OBS', ' CALC DEL SIG DLC I+ + I-', /, 79('='))(2(3I3, I8, 1X), 2I8, I7, 2F6.2, F8.5)(2(3I3, F8.1, 1X), 2F8.1, F7.2, 2F6.2, F8.5)(2(3I3, 2F10.2, F8.2), 2F8.2, F9.2, 2F8.2, F8.3, F9.5)(//, 'Hooft y Parameter Value .', F9.5, '(', F7.5, ')')(/, 'Note: The supplied FCF is likely NOT based on a', ' TWIN/BASF Refinement')(/, '*** Warning *** :', /, 'This y value is invalid when an FCF', ' based on a BASF/TWIN Refinement is used.')(/, 'Note: The Supplied FCF is likely based on a', ' TWIN/BASF Refinement')(/, 'Low Friedel Pair Coverage: No Hooft y Parameter', ' Reported in Validation', /)(/, 'Average Weighted Ratio =', F6.2, ' for', I5, ' Bijvoet Pairs (out of', I7, ')', /, ' MIN, MAX = ', 2F8.3, /)(/, ':: No Bijvoet Pairs Found', /)(/, ':: No Bijvoet Pairs with Significant Fcalc ', 'Differences in FCF Found', /)#tI??@@@ #<B@F\yDOGyD@@@=>N}a+?z8?OGBIJVOET-PAIR BIJVOET-DIFFERENCE SCATTER PLOTBIJVOET-PAIR PARSONS-DIFFERENCE SCATTER PLOTBIJVOET-PAIR DIFFERENCE VERSUS THETA SCATTER PLOTBIJVOET-PAIR DIF-DIF/SIG VERSUS THETA SCATTER PLOTBIJVOET-PAIR DIFFERENCE VERSUS LOG(FC2) SCATTER PLOTBIJVOET-PAIR DIF-DIF/SIG VERSUS LOG(FC2) SCATTER PLOT5ff&@RED = Difference Signs Disagreě?OBS = MarkedFcalc from Fcalc Data in FCFFcalc from Model Data in ('Parsons z =', A, ',', I5, ' Pairs')('Res.Scat. =', I6, ' * 0.0001')('Friedif =', I6, ' stat [', I5, ' obs]')('Friedif =', F6.1, ' stat [', I5, ' obs]')('Friedif * Flack(su) =', F5.1)('RA =', F6.3, ', RD =', F6.3)Probability Plot Slope Applied Diff(Fobs**2)Dif(Iobs)/Sum(Iobs) Diff(Fcalc**2)Dif(Ical)/Sum(Ical)333(3I3) #>4fff?@L=??@F#tI A@ff>?>>Space Group('Wavelength ', F10.5)('Flack x ....', A)>('Parsons z ..', A)('Bijvoet Pairs', I8)('Coverage ...', I9)('DiffCalcMax.', F9.2)('Outlier Crit', F9.2)('Scatter Plot')('Sigma Crit..', F9.2)('Select Pairs', I9)('Number Plus ', I9)('Number Minus', I9)('Slope ......', F9.3)('Normal Prob. Plot')('Student-T Prob. Plot')('Sample Size.', I9)('Corr. Coeff.', F9.3)(' ', F9.3)('Intercept ..', F9.3)('Bayesian Statistics')('Student_T Nu', I9)('Distribution Gaussian')('Theta_Min ..', F9.2)('Theta_Max ..', F9.2)(F9.3)(6X, 'n/a')Not Enantiopure(E9.1)('P2(true)....', A)('P3(true)....', A)('P3(rac-twin)', A)('P3(false) ..', A)('G ..........', F9.4)(F9.4)('G (su) .....', A)('Hooft y ...', A)?L>?#tIL?fff?MbP?33@8.npp.tpp(2G12.5)PP for (delta(G * Fcalc**2) - delta(Fobs**2))/SigmaSigma = sqrt(sigma(Fobs1**2) + sigma(Fobs2**2))('G =', F9.4)('G =', F9.4, ' - nu =', F6.2)?I/SIGMA versus LOG10(I) PLOT - (Diederichs Plot)I/SIGMAW versus LOG10(I) PLOT - (Diederichs Plot)SIGMA versus LOG10(I) PLOTLOG10(SIGMA) versus LOG10(I) PLOT@('SHELXL-weight-a', F10.3)('SHELXL-weight-b', F10.3)See K. Diederichs (2010). Acta Cryst., D66, 733-7403@?Data ............... Device Type ........ Data Collection .... Data Reduction ..... Absorb Details ..... Structure Refinement Yellow Dots = Sigma(I)White/Black Dots = SigmaW(I)(' H K L Iobs SigIobs I/SigI')(5X, '... etc ...')(3I4, F9.1, 2F8.1)??L>ff>=?? ף> A?o:ff?.sar(/, ':: VOID/SOLV Gridstep (Angstrom) (re)set to', F5.2, ', Percent Memory =', F5.1)[('Search for and Analysis of Solvent Accessible Voids', ' in the Structure - Grid =', F5.2, ' Ang., Probe Radius =', F6.2, ' Ang., NStep =', I2)('Warning: No Hydrogen Atoms in VOID/SQUEEZE Model')(':: Nr of gridpoints at least', F5.2, ' Ang.', ' from nearest vdWaals Surface=', I8)AVOIDS(A, /, 132('='), /)('van der Waals (or ion) Radii used in the Analysis', /, 80('='), /, 16(3X, A))(80('-'), /, 16F5.2)(3(/, ':: Grid: ', A, '-Axis Step =', F7.4, ' = Points', I4, ', Angstrom Step =', F5.2), //)(//, 'SOLV-Map Gridpoint Entries: ', //, '- Numerical : Atom Type Number', /, '- ''*'' : Atom Type Number > 9', /, '- Alphabetic : Independent Solvent Accessible Void', /)(/, 'Atom Type Number ', I3, ' = Label ', A)(/, ':: Internal Problem: Request Aborted')(':: Nr of VOID Grid-points =', I8, ', Percent Filled Space', F5.1, ' (= Packing Index)')('No Packing Index - Disordered Structure')('(See A.I. Kitajgorodskij, Molecular Crystals and', ' Molecules, New-York, Academic Press, 1973.)', /)('Too Many Voids')\(A, '-Section : ', I5, ' - (Max =', I5, ') --- ', A, '-Vertical and ', A, '-Horizontal', /)(130A)Collect S.A.R.0A(':: Total Potential Solvent Area Vol', F9.1, ' Ang^3', /, 18X, 'per Unit Cell Vol', F9.1, ' Ang^3 [',F4.1,'%]', /)('Note: Expected volumes for solvent molecules are:', /, 6X, 'A hydrogen bonded H2O-molecule 40 Ang^3', /, 6X, 'Small molecules (e.g. Toluene) 100-300 Ang^3', //, 6X, 'Values below for gridpoints and volumes in [] ' /, 6X, 'refer to areas where atom centers may reside.')(/, ':: Use the CALC SQUEEZE instruction to calculate ' , 'and optionally correct for', /, ':: Density identified in solvent accessible areas', ' (Reflection data required)')('Area #GridPoint VolPerc. Vol(A^3)', 2X, 'X(av) Y(av) Z(av) Eigenvector(frac) Sig(Ang)')(/, A, /, 80('-')) Sqrt(Eigenvalues) (Ang.)(I2, I7, '[', I6, ']', I3, I6, '[', F6.1, ']', 1X, 3F6.3, I2, 1X, 3F6.3, F6.2)(I2, I7, '[', I6, ']', I3, I6, '[', F6.1, ']', 1X, 3F6.3, 3F8.3)(':: Unit cell Contains NO Residual Solvent', ' Accessible Void.')(' :: Note: use CALC VOID (not CALC SOLV) for', ' Packing Index. ', /)Y](':: Note: VOID/SOLV/SQUEEZE is relatively', ' compute intense and experimental', /)Z^(I3, 7F7.2)(5X, 'Report the Distance from VOID-CG to Boundary in ', 'EV-Directions', //, ' Nr', 1X, 'MinEV1', 1X, 'MaxEV1', 1X, 'MinEV2', 1X, 'MaxEV2', 1X, 'MinEV3', 1X, 'MaxEV3', 1X, 'MaxDist (Ang)', /, 80('=')).slv('TITL ', A, /, 'TRAN ', 3F9.4, F8.4, 2F9.4, 2F8.4, F9.4, /, 'CELL ', 6F9.4, /, 'SIZE', 3I8)('SECTION', I8)(250I1)('ATOMS', I8)(A, 3F10.4)f3dF3DEXE.slv &(/, 'Problem, IPR(210) set to zero')?@A?B L>?L>L??F>@AyDVOID Array too small; raise NVD for larger versionBond Overflow: NBOND .GE. NP23>B@@@@?>@L??(/, ':: A, B, C (Angstrom) = ', 3F8.3, /, ':: NX, NY, NZ (SOLV-MAP) = ', 3I8, ' - SAR-GridPoints =', I8,/, ':: NX, NY, NZ (FFT-MAP) = ', 3I8, ' - SAR-GridPoints =', I8,/, ':: Resolution (FFT-MAP) = ', 3F8.2, ' Angstrom')@@?('SQUEEZE - Procedure (cf. BYPASS-procedure - ', 'P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, ', '194-201)', /, 120('='))(24X, 'PLATON/SQUEEZE ')('Cycle R(F) Nref(Hemi) R(F)>4*sig(F) Nref', ' El(Solv)/Cell')(/, 'F: No Suitable Reflections Found', /)(/, ':: Fo-Scale =', E12.6, ' - SinT/L-Min =', F5.2, ' for Fo/Fc-Scaling', /)(/, ':: NREFB, NREFA, NREF:', 3I10, /)(':: Missing Reflections with sin(theta)/lambda =', F5.2, /, 4X, 'H', 4X, 'K', 4X, 'L', 5X, 'ASOLV', 5X, 'BSOLV')(3I5,2F10.2)(':: Cycle =', I3, ', R(F) =', F5.2, ', Nref(Hemi) =', I6, ', R(F > 4SIGF) =', F5.2, ' Nref =', I6)(I3, F9.3, 3X, I10, F12.3, I11, I10)(/, 'F: Scratch Array Overrun Code', I2, ' (Fatal)', /, ' Use larger program version i.e. larger NVD', A, /)('Void X(av) Y(av) Z(av) Volume Ang^3 El-Count (e-)', ' Vol/Electron Vol/Atom')(A, /, 80('='))(I4, 1X, 3F6.3, 3X, I10, I9, 8X, F10.1, I9)('Total (Positive) Electron Count in Voids/Cell =', I9)(/, 'Total (Fo-Fc)map Electron Count in Unit Cell =', I9)(/, 'VOID-Fo-Fc-Map: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2, /, 'PeaksCloseToAtoms: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2)('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)' '(A, F6.2)(A, ' ?').dum.res_sqd.ins_sq.ins('ABIN')ABINL.S.('L.S. 5 0', I5)_sq.hkl_sqd.hkl(3I4, 2I8, 4X, 6F8.5, I8, 2F8.2, F8.4)(3I4, 2I8, 52X, I8, 2F8.2, F8.4)(' H K L Sinth/l F(obs) F(mod) F(solv) ', 'F(tot) D(F^2)/S I Sig(I)', /)(3I3, 6F8.2, F12.2, F10.2)_sq.fab(3I5, 2F10.2)('# Missing Reflections Below sin(th)/lambda=', F5.2, /, 'loop_', 4(/, 2X, A))(3I5, F10.3)(A, /, ';')(';')L??L>@@8?@333?A ף;AL #<C4CAzD('SQUEEZE Statistics on the Difference Map Phasing', /, 80('='), //, 'FcMod = Average contribution to Fc from discrete model', /, 'FcSolv = Average contribution to Fc from solvent region', /, 'FcTot = Average Fc total ( = model + solvent contrib.)', /, 'DelMS = Average Phase difference between model and', ' solvent contrib.', /, 'DelMT = Average Phase difference between model and', ' combined contrib.', /, 'N = Number of reflections in Sin(Theta)/Lambda range',/, 'R(Mod) = SIGMA(ABS(ABS(FcMod) - Fo)) / SIGMA(Fo)', /, 'R(Tot) = SIGMA(ABS(ABS(FcTot) - Fo)) / SIGMA(Fo)', /, /, 'SinT/L ', ' N R(Mod) R(Tot)', /, 80('='))(F4.2, 4F9.2, 2F8.2, F7.0, 2F7.3)(/, 'Comments on and Analysis of the SQUEEZE run', /, 80('='))(/, '- Significant Residual Density Excursion(s) in the', /, ' Ordered part of the Structure:', 2F6.1)(/, '- Model includes', I4, ' Isotropic Non-H-Atoms', /, ' Rerun SQUEEZE with Anisotropically Refined Model')(/, 27(A, /), /)S U M M A R Y>('Significant Residual Model Density Excursions:', F5.1, ',', F5.1)('Number of Missing Reflections below sin(th)/L =', F5.2, ' =', I4)Electron Count UncertainA?fff?>?x_dummy.hklx_dummy.ins('ACTA', /, 'LIST', I3)(A, I3, 10I5)Substituted:ACTADAMPDeleted: x_dummyx_dummy.cif_refine_ls_R_factor_gt_refine_ls_wR_factor_ref_refine_ls_goodness_of_fit_ref_refine_diff_density_max_refine_diff_density_min -q +0platon.log x_dummy.cif -q x_dummy.cifx_dummy_sq.sqz# Solvent# Electronsx_dummy_sq.fabx_dummy.fabx_dummy_sq.insx_dummy_sq.hkl_sq.sqzx_dummy_sq.sqfx_dummy_sq.lis_sq.lisx_dummy.resx_dummy.eldx_dummy.lstx_dummy.fcf(//,'HYBRID: SQUEEZE/SHELXL LOOP RESULTS',//, '-------------S.H.E.L.X.L.2.0.1.4--------- -----SQUEEZE----',/, 'CYC R1 wR2 S RhoMax RhoMin Electrons Volume')(I3, 3F8.4, 2F6.2, 2F8.1)?(/, ':: However, no reflection data found', /)(':: SCF =', F10.6)(/, 'NVD too Small in PLA132', /).cif_p.cif('data_', A).sqf_p.fcf('#', /, '# h,k,l, Fc-squared, Fo-squared,', ' sigma(Fo-squared) and status flag', /, '#')('# !!! FCF Generated for TEST Purposes only, ', 'NOT for FCF Deposition !!!')('data_', A, /, '_shelx_title '' ', A, ' ''', /, '_shelx_refln_list_code 4', /, '_shelx_F_calc_maximum', F10.2, /, '_exptl_crystal_F_000 ', F10.2, /, '_reflns_d_resolution_high', F10.4, //, 'loop_', /, ' _symmetry_equiv_pos_as_xyz')(1X, '''', A, '''')(/, '_cell_length_a', F9.5,/, '_cell_length_b', F9.4, /, '_cell_length_c', F9.4, /, '_cell_angle_alpha', F9.3, /, '_cell_angle_beta', F9.3, /, '_cell_angle_gamma', F9.3, //, '_shelx_F_squared_multiplier', F10.3, //, 'loop_', /, ' _refln_index_h', /, ' _refln_index_k', /, ' _refln_index_l', /, ' _refln_F_squared_calc', /, ' _refln_F_squared_meas', /, ' _refln_F_squared_sigma', /, ' _refln_observed_status', /, ' _refln_sint/lambda')(3I4, 2F12.2, F10.2, ' o', F10.5)(/, ':: Structure Factor Calculation including SQUEEZE', ' Contribution', /)(':: R1 =', F7.3, ' for', I6, ' Refl. with I > 2 s(I) and', /, ':: wR2 =', F7.3, ' for', I6, ' reflections', /, ':: S =', F7.3, /)??Oo:> #<zC@@(/, 'F: Scratch Array Overrun (NXX,IADR,NVD =)', 3I6, /, 3X, 'Use larger program version i.e. recompile with ', 'larger NVD', A, /)REWIND PROBLEM OF LU27(/, ':: Problem Reading .hkp File in PLA133.', /)(/, 'F: 1000000 Reflection Number in Hemisphere Exceeded')('NEW-IRPK =', I10)(/, 'F: Scratch Array Overrun', /, 3X, 'Use larger program version i.e. recompile with ', 'larger NVD', /)(/, ':: R1 =', F7.3, ' for', I6, ' Refl. with I > 2 s(I) and', /, ':: wR2 =', F7.3, ' for', I6, ' reflections', /, ':: S =', F7.3, /)(/, 'Missing Reflections below sin(theta)/lambda=', F5.2, /, 47('='), /, ' N H K L Theta', /, 29('='))(I4, 3I5,F10.2)(/, ':: Number of Removed Systematic Extinctions = ', I7, /, ':: Number of Non-extinction Reflections = ', I7, /, ':: Number of Missing Reflections = ', I7, /, ':: Number of Missing Low Order Reflections = ', I7)?85?#tI?KJo: ף;zD(3I4,3F8.0)(I4,2I3,2F7.0,F6.0)LATT P A_space_group_symop_operation_xyz_symmetry_equiv_pos_as_xyzSYMM _cell_length_b_cell_length_c_cell_angle_alpha_cell_angle_beta_cell_angle_gamma_refln_F_squared_calc_refln_F_squared_meas_refln_observed_status_refln_sint/lambda_refln_10*F_sigm_refln_F_10*sigm_refln_F_sigma_refln_index_refln__refln_B_calc_refln_phase_calc_shelx_refinement_sigma('Free Format READ Problem: ', A) (3I4, 3F12.2, 1X, A)(I4, 2I5, 3F11.2)(3I4, 4F12.0)(3I4, 2F9.0, F7.0)(3I4, 2I8)No Recognizable FCF(/, ':: Retro Extinction Correction Applied on Fo**2', ' - EXTI =', F7.4, /)(/, ':: No Suitable Reflections found in FCF-file', /)(':: STOP: Free Read Problem in FCF-file NREF =', I6)#tIBPL?o:?@8oRgFRoRoRRRRR TR7TRcTRsURoRURoR TRsUR TRoRoRoRoRoRURoRUR#VRWRWRmReYRmRmR]R^RcR]RA`RraRmRfRmReRhbReRmRmRmRmRmRgRmR{iRjRukRklRBB B(/, ':: TRMX = ', 9F7.2)(':: CELL', 6F10.3)FoFc OBSDELTDELG(':: Reflection Data are READ from File : ', A, ' - (', A, '-Data)').ckfcell__shelx_F_squared_multiplier_refln_scale_group_code_refln_F_squared_sigma(':: Expanded HKLF Data Record found', ' (SQUEEZE contribution added - if any)')RRRՓRsR˖RՓRۗRsRR3RsRۗRsRzRzRzRzRzRߙRR7RRRoRˢRRRRRR^RRRRRR*RIRRIR;R;R;R;R;RRRRRR(/, ':: Nr. of Eliminated Reflections (Latt Ext. etc.)', ' =', I5, /)(/, ':: Nr. of Eliminated Reflections (Theta Limit = ', F5.1, ' Deg) =', I10, /)?PROBLEM OF LU27(/, ':: # Accepted Reflns Hmax Kmax Lmax', /, '::', 12X, I6, 3X, 3I5)L@(':: No Positive Density Peaks')(':: No negative Density Peaks')??A0A|B A?? Enhanced Maxima('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')Minima(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('='))void(F6.2, 'A')+H?-H?(I4, 3F6.3, F6.2, 1X, A, 1X, 9(A, F4.2, '; '))(A, I3, 3F6.3, ' ! ', F10.2, ' eA-3')(1X, A, 1X, 3F6.3, 7X, A, 1X, 9(A, F4.2, '; '))=??L>@?ff&@@>33>?Simulated Radial Distribution('Formula ', A)('SpGroup ', A)('a ', F8.2)('b ', F8.2)('c ', F8.2)('alpha', F8.2)('beta ', F8.2)('gamma', F8.2)('Volume', F7.1)(F3.1)(F4.1)AngstromB???@@@@HB=@AVF EXPANDGENERALIST THM VALID VIEW ZONEH ZONEK ZONEL _gener.hkl(/, ':: ASYM - EXPECT GENERATE MODE')(/, 'Report Expected Number of Independent Reflections', ' for given Symmetry and Resolution.').hks('Requested FCF-FILE not Found:', A)hkl or fcf(79('='), /, 'PLATON-(Version', I8, ')-Mode=', I1, ' FCF-File Validation for:', A, /, 79('='), /, 'For Documentation: http://', A, 'FCF-VALIDATION.pdf', //, 'Section 1', /, 79('='), /, 'General Data', /, 79('='), /, 'Crystal Data From: ', A, /, 'Fo/Fc Data From: ', A, 1X, 'FCF-TYPE=', A, /, 'Space Group : ', A, /, 'Wavelength (Ang) : ', F9.5, /, 'Unit Cell (CIF) : ', 3F9.4, 3F9.3)('SHELX WGHT Pars. : ', 2F9.4)('JANA WGHT Par. : ', F9.4)('Extinction Par. : ', F9.4)(/, '>> No CELL DATA Found !! - Abort')r('Deleted Reflections (Bravais or Non-Int. I > 5 sig(I))' , /, 1X, 80('='), /)(':: Deleted : IHO =', I5, ', IKO =', I5, ', ILO =', I5, ' I = ', F10.2, 2X, 'SIGI =', F10.2)(':: Deleted (Bravais) : ', 3I5, 2F10.0)(/, 'Section 2', /, 79('='), /, 'Reflections with', ' abs((I(obs) - I(calc)) / ', A, ' .GT.', F5.1, /, 79('='), /, ' Nr H K L Theta', 5X, 'I(obs)', 4X, 'I(calc) Sigma(I) Ratio', 2X, A, /, 79('-'))SigW(I)SigW(I) RatioW(I5, 3I4, F7.2, 2F11.2, F9.2, F8.2, A, F8.2, F7.2)Sigma(I)(/, ':: Data Set TOO Large (Raise NVD of array VOID)', /)*(55X, 8('-'), 8X, 8('-'),/, 45X, 'Average =', F9.2, 8X, F8.2)(55X, 8('-'), /, 45X, 'Average =', F9.2)(/, 'Note: SigW(I) is the SHELXL optimized weight')(/, 'For I(calc) < 2 Sigma(I): = ', F10.2, ' and = ', F10.2)(/, 'Note: Negative Theta Values Mark Likely Beamstop ', 'Effected Reflections')(/, ':: Hmax =', I3, ' Kmax =', I3, ' Lmax=', I3, ' , Sorting Order : Fast ', A, ', Medium ', A, ', Slow ', A)(/, ':: No Recognizable Reflections Encountered for ', A, /)(/, ':: # of Refls in fcf less than # of Parameters for ', A, /)(/, ':: Packing Problem (NPZ)', 9I10)(/, ':: Pre-Scale Factors Applied to I and Sig(I):', 2F10.1 , /, ':: Post-Scale Factor Applied to I and Sig(I):', F10.5)(':: Scaled F(000)**2 =', 19X, F15.1, /)(/, ':: ILT Criterium', 10X, ': I < ', F5.1, ' SIG(I)')(/, ':: Friedel Related Reflections are Averaged')(/, ':: Actual Theta-Max:', F7.3, ' Deg.', ' ( Applied Theta Limit:', F7.3, ' Deg.)', /)(':: Too Many Reflections in this Zone', /, 'Try Again with Zones Perp to the Longest Axis', //)('ZONE - ', A, ' =', I5, 63X, ': + = +HKL, - = -HKL, L = ILT = 2, N = I/SIG(I)+.5 ', /, 131('-'), /, 4X, A, '--->', A, /, 3X, A, /)( 2(' H K L ILT I & SIG I & SIG', 10X), /, 130('-'))(A, 10X, A)(20('*'), ' Spacegroup Extinctions ', 16('*'))(20('*'), ' ZONE ', A, ' = ', I4, 1X, 24('*'))(I4, 5X, A)(':: Number of Deleted > TH(Max) Reflections =', I7, /, ':: Number of Deleted Non-Int. Reflections =', I7, /, ':: Number of Deleted Bravais Reflections =', I7, /)(/,':: Total Number of Reflections Encountered on INPUT', 2X, '=', I7, //, ':: Number of Less-Thans of Type H, K, L', 13X, '=', I7)(':: Number of Less-Thans of Type -H,-K,-L', 13X, '=', I7)(3I4, 2I8, /, '_platon_generate_hkl', I10)(/, ':: Number of Independent Type H, K, L Reflections =', I7)( ':: Number of Independent Type -H,-K,-L Reflections =', I7)(':: Number of Bijvoet Pairs', 27X, '=', I7)(//, ':: Consistency +HKL:', F11.2, ' PERCENT')(':: Consistency -HKL:', F11.2, /, ':: Friedel Consist.:', F11.2)(/, 'Section 4:', /, 79('='), /, 'Resolution & Completeness Statistics', ' (Cumulative and Friedel Pairs Averaged)', /, 79('='), /, 'Theta sin(th)/Lambda Complete Expected Measured Missing', /, 79('-'))(F6.2, 2F10.3, 4X, 3I9)(60('-'), ' ACTA Min. Res. ---')(/, 'Note: The Reported Completeness refers to the Actual', ' H,K,L Index Range', /)(/, 'Section 5', /, 79('='), /, 'R-Value Statistics as a Function of Resolution', ' (in Resolution Shell)', /, 79('='), /, 'Theta sin(Th)/L # R1 wR2 S Rs av(I/SigW)', 3X, 'av(I) av(SigW)', /, 79('-'))(/, 79('='), /, 'R-Value Statistics as a Function of Resolution', ' (in Resolution Shell)', /, 79('='), /, 'Theta sin(Th)/L # R1 wR2 S Rsig av(I/Sigma)', 3X, 'av(I)', 3X, 'av(Sigma)', /, 79('-'))(F6.2, F7.3, I7, 4F7.3, F7.2, 2F12.2)(/, 'R(sig) = sum(sig(I)) / sum(I) =', F8.4)(/, 79('-'), /, 'From FCF: R1 =', F7.4, '(', I7, '), wR2 =', F7.4, '(', I7, '), S =', F8.3)('From CIF: R1 =', F7.4, '(', I7, '), wR2 =', F7.4, '(', I7, '), S =', F8.3, ', Npar =', I5)(/, 'No (SHELXL) Optimized Weights: ', 'wR2 =', F7.4, 9X, ', S =', F8.3)(/, 'Section 6', /, 79('='), /, 'Summary of Reflection Data in FCF', ' - Note: Friedel Pairs Averaged')(/, 79('='), /, 'Section 6: Summary of Reflection Data in FCF', ' - Note: Friedel Pairs NOT Averaged')(79('='), /, 'Total # of Reflections in FCF.', I7, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Obs', /, 'Number above Rep. Theta(Max) .', I7, /, 'Actual Theta(Max) (Deg.) ...', F7.3, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Exp', /, 'Reported Theta(Max) (Deg.) ...', F7.3, 2X, '(Hmax =', I3, ', Kmax =', I3, ', Lmax =', I3, ') Rep', /, 'Actual Theta(Min) (Deg.) ...', F7.3, /, 'Reported Theta(Min) (Deg.) ...', F7.3, /)( 'Unique (Expected) ............', I7, /, 'Unique (in FCF) ..............', I7, /, 'Observed [I .gt. 2 Sig(I)] ...', I7, /, 'Less-Thans ...................', I7, /, 'Negative Intensities .........', I7, /, 'Negative Intensities < - 2 SIG', I7, /)( 'Unique (Expected) ............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Unique (in FCF) ..............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Observed [I .gt. 2 Sig(I)] ...', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Less-Thans ...................', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /, 'Missing (Total) ..............', I7, 2X, '(HKL', I6, ', -H-K-L', I6, ')', /)( 'Missing (Total) ..............', I7, /, 'Missing Below Th(Min) ........', I7, /, 'Missing Th(Min) to STh/L=', F5.3, I7, /, 'Missing STh/L=', F5.3, ' to Th(Max)', I7, /, 'Missing Very Strong Refl. ....', I7, /, 'Beamstop Effected Reflections ', I7, //, 'Space Group Extinctions ......', I7)('Number of Bijvoet Pairs ......', I7)FCF-VALIDATIONVALIDATION REPORT FOR CURRENT FCF>??#t ?B@ @@?OG? ף<KKo:HCL=> ף;? #<̌?(28X, 2(I10, I6))(1X, 3I3, 1X, I9, I6, I2)(3I4, 2F10.2)??Q=(A, '-', A)A('Generated Data')('Friedels Averaged ')('No Friedel Average')SpaceGr a b c alpha beta gamma (A, F6.4)lambda Th(max)SigOmit(A, I6)Total Unique Obsd (I5)(3X, '(Max =', I4, ')')(I4)(/, 'Section 3', /, 79('='), /, 'Missing Reflections (Asym. Refl. Unit)', ' below sin(th)/lambda = 0.5', /, 79('='), /, ' Nr H K L sin(th)/lambda', 3X, 'Theta', 6X, 'I(calc)', 2X, 'I(calc)/I(max)', /, 79('-'))(I5, 3X, 3I5, 3X, F10.3, 6X, F7.2, A, F12.2, F13.5)(/, ' ** Note: I(max) is the maximum I(obs) ', 'encountered in the fcf-file **', //, 6X, 'Starred Reflections have a Theta below Theta(Min) =', F6.2, /)(35X, 'From CIF: Theta(Min) =', F6.2, /)Resol Perc(F4.2, F6.1)(A, I4)Layer 0 -SpGrExtMaxUniqMissingN eq 1 N gt 1 @33?L??ff@,@33S@y@@33@ff@@@@A33 A?>?L=?@?A=B # EEEQ=.cpi(3I4, F8.0)PFSimulated Powder Pattern('Lambda ', F8.5)('Temp', I5, 'K')(A, F7.2)a b c alphabeta gamma('Missing Low Order Reflections =', I4)I(cal)?('SIETRONICS XRD SCAN')(F10.3)(A, /, F7.5, /, A, /, '1')('SCANDATA')(F6.2)(F6.3)333>(I10)2-Theta Deg. / d * 100 Ang.2-Theta Deg. / d * 1000 A-1RADN('2-Theta Sorted Reflection Listing', /, 80('='), //, 4X, 'H K L 2-Theta', 6X, 'Intensity',5X, 'd Ang', /, 80('='))(3I5, F8.2, I15, F10.3)??=@EA@ff?33?@@@333?@?33=@F BBzD #<Ao;KAUTOPATTPATRMEMORY (MP3) PROBLEMS.Y.S.T.E.M - SFO**2 - PATTERSON33@̼@E.X.O.R?(':: Wavelength =', F12.5, /)(/, 'Excluded Reflections')(/, I7,' Reflections Read, of Which', I5, ' Rejected', /)('IHMIN, IHMAX =', 2I5, /, 'IKMIN, IKMAX =', 2I5, /, 'ILMIN, ILMAX =', 2I5, /, 'THMIN, THMAX =', 2F5.1)`(I5, ' Unique Reflections R =', F8.4)('Overall Scale', F12.5, /, 'Estimated U =', F6.3)('Aver ABS(E**2-1) =', F5.2)(':: Omit = ', F5.1, ' => ', I6, ' Reflections Suppressed out of', I6, /)('No Atoms')('TITL ', A, ' - EXOR', /, 'CELL ', F7.5, 6F10.4, /, 'ZERR 1', 6X, 6F10.4)('LATT ', I3)('SFAC ', 16(1X, A))('FVAR', F10.3)(A, I4, 5F10.4)('Nr Label x y z PP')&(I2, 1X, A, 3F7.3, F6.1)('HKLF 4 1', 9F8.4, /, 'END')('Sin(Th)/Lam =', F5.2, '-', F4.2, ' - Number of Remaining Atoms:', I3)8(/, 'PATTERSON', /)(I3, 3F6.3, F6.0, 2X, A) @(/, 'PATT DIP', I3, ', [TEST CRIT = >', I3, ']')EQUAL ATOM TYPE PATTERSONHEAVY ATOM TYPE PATTERSON@A('[END]', A)('[REF-XYZU]', A)???ff?33@@o;B?p@?BHC)\A=b>HBi|@B'7aDM=D Aw+2?l%@A #<;?=u?L=(knN@AzD@@@ff?fff??Y@yDpAL>ff>('Cyc R wR2 Nref Npar', 1X, 'Mean(s/u) Max(s/u) U(iso)')4!(F3.1, 2F7.3, I6, I5, F8.4, F9.4, F7.2)_log(':: RVAL=', 2F10.3, 2I10)< ף=?B@C8? #<@ A ף<@@?w+2?shelxs.insshelxs.hklshelxs.lisshelxs.res( 'Crystal Structure Solution - Stripped Version of SHELXS-86', /)LATTSFAC(/, 'V =', F10.2, 5X, 'At Vol =', F6.1, 5X, 'F(000) =', F8.1, //, ' Cell Wt =', F10.2, ' Rho =', F7.3, /)(':: Problem in SHX86')(/, ':: Cannot OPEN File Number', I5, /)?@?@@?=AA33@@@B̌??>zCpACCA B CL>ABHC5<@p}?C(k)\>@A9<#UmUZ"Uo"U"U#U#U#U)#U#U)#UW4(3I4, 2F8.2)(//, I8, 2X, 'Reflections Read, of Which', I6, ' Rejected' //, 3X, 'Maximum H, K, L and 2-Ttheta=', 3F6.0, F8.2)(/I8, ' Unique Reflections, of Which', I7, 2X, 'Observed', //, 3X, 'R(int) =', F7.4, 5X, 'R(sigma) =', F7.4, 6X, 'Friedel Opposites Merged')(///, 'Number of Unique Data as a Function of Resolution ', 'in Angstroms', //, ' Resolution inf', 13F8.2)(/, 'N(observed) ', 13F8.0)(/, 'N(measured) ', 13F8.0)(/, 'N(theory) ', 13F8.0)(/, 'Two-Ttheta 0.0', 13F8.1)(/, '** No Observed E Above', F7.3)(///, 'Observed E .gt. ', 10F6.3, //, ' Number', 8X, 10I6)(//, 19X, 'Centric Acentric 0KL H0L HK0', 6X, 'Rest', //, 'Mean abs(E*E-1) 0.968 0.736', 4F9.3)(/, 6X, 'Summary of Parameters', /)('ESEL EMIN', F7.3, 3X, 'EMAX', F7.3, 3X, 'DELU', F6.3, 3X, 'RENORM', F6.3, 3X, 'AXIS', I2, /, 'OMIT S', F6.2, 3X, '2THETA(MAX)', F7.1)('TREF NP', F10.0, 3X, 'NE', I6, 3X, 'NTAN', I4, ' TW', F7.3, 3X, 'WN', F7.3)('SUBS TYPE', I4, 3X, 'NS', I5)('FMAP CODE', I3, /, 'PLAN NPEAKS', I5, 3X, 'DEL1', F6.3, 3X, 'DEL2', F6.3)(///, 'RE =', F7.4, ' for', I4, ' Atoms and', I5, ' E Greater Than', F7.3)B??8=>L?L>75yD #< ?HC(kϚ@@@@333??w+2?HC@A AyD@@MUBaAAE?)\?B ף;L=ff&? #< ?HC?BaDr?@?333?K@FBA(//, I4, ' NQR Included in Filter')8FP7(//, 'CFOM Range Frequency', /, 31(/F6.3, ' - ', F5.3, I7))(//, F10.0, ' Phase Sets Refined - Best Solution is Code', F10.0, ' With CFOM =', F8.4)(4(I7, '.', 3I4, F6.3, I4))??@@=? ABCfaD33B6<>J> ?EL>IC@?AA>@`@o:@A75 >>HBAL? #<.eB ף<̌?(k9<(/, ':: No Data for Fourier', ///)('Q000 1', 3F8.4)('HKLF ', 2F6.2, 9F7.3, /, 'END ', //) A9<@ ?HC??= >L?A?o: #<̜ABB`@@@@AL=', 10F6.1, /, 'Av', I1, ':', I2, 1X, 10F6.2, /, 'NonCent', 10F6.2, /, 'CentroS', 10F6.2)(/, 'Normalized N(z) curves (', I3, ' Percent Centric)', /, 80('='))('Candidate Space Groups in (', 3F5.2, '/', 3F5.2, '/', 3F5.2, ') Cell')(/, 'Tentative Space Group Assignment - ', '(Please Check Carefully)', /, 80('='), /)(':: NOTE: Space Group Determination Pitfalls:', /, 9X, 'Twinning, Pseudo-Symmetry, Mult.Refl.')(/, A, /, 80('='), /)('Name # AbsFreq', ' StandSet. R(av)Perc. N A/C-Prob')(A, /, 80('-'))('SGNR', 6I5)Bff?33?@A@@=?#tI?zD̽('Analysis of General Reflections for Bravais ', 'Centering')('Analysis of Systematic Absences')(/, A, /, 31('='))('Nr Ex. Condition Aver(I/sig(I)) ', 'Number of Refl', 2X, 'I/sigI', 12X, '.T/F.')(24X, '.True. .False. .True. .False. Max.F', ' H K L Ratio')(78('='))(I2, 1X, A, 1X, A, 1X, A, 2F8.2, 2I7, F9.2, 2X, 3I3, F6.1)('EXTI ', A, 1X, A, 1X, A, 2F7.2, 2I7, F9.2, 2X, 3I3, F8.2)(':: No Extinction Conditions Found')(/, 'NOTE: Reflections obscured by Beamstop Excluded', ' from Statistics', /, ' 5 0 0 etc. not included in Exception list (Fe?)', //, 'Extinction Conditions have been Marked with E when', /, ' (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /, '.or. (.F.) <',F5.1,' .and. Ratio(.T./.F.) >', F5.1, /)?@?@@@333?33>ff>SPGR PcC-BAP2/cP21/cA-B-NPa-3BA-CABC C Chiral('SPGR ', 3I2, 1X, A, I4, I6, 2X, A, ' :', A, F8.2, I6, I4, A, 1X, A)?333?Y('REDUCED CELL:', 3F8.4, 3F8.3, F10.2, /)(I3, 3I5, F10.4)LePage)Aff&A('TRANS:', I2, ' (', 3F6.2, ' /', 3F6.2, ' /', 3F6.2, ') Det =', F5.2)@('TRMX ', 9F7.3, 1X, A, A, I3, ' =', /, 5X, 3F6.1, 3I8, ' = ', /, 5X, 3F10.4, 3F8.3, F10.2, 1X, A)('[NEXT]', A)('[END]', A)REST.trm?ff?33?Bo: #<zDAnorthicMonoclinicHexagonal OrthorhombicTetragonalHexagonalCubic(//, 'THERE IS SOMETHING WRONG IN LATT TYPE ANALYSIS')WRONG DETERMINANT!MetricallyPseudo('==== Transformation Matrix: Input (a,b,c) to ', 'Conventional Cell(a'', b'', c'') ==== ')('(a'') (', 3(F6.3), ') (a) (x'') (', 3(F6.3), ') (x) ', A)('(b'') = (', 3(F6.3), ') (b). (y'') = (', 3(F6.3), ') (y) ', A)('(c'') (', 3(F6.3), ') (c) (z'') (', 3(F6.3), ') (z) FOM:', F7.3)(16X, 'Latt', 5X, 'a', 7X, 'b', 7X, 'c', 5X, 'Alpha', 3X, 'Beta', 2X, 'Gamma', 6X, 'Volume')('Input Cell', 8X, A, 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Reduc Cell', 8X, 'P', 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Conv. Cell', 7X, 2A, 2X, 3(1X, F7.3), 3(F7.2), F12.2)('Wrong ITEL =', I5) WRONG "ITEL" NUMBER 4C'7B?B@@?('Max. Dot Prod =', I3)('Possible 2-Fold Axes - 2-Axis Crit =', F5.2, ', Exp. Error =', F5.2, ' Deg., LATT = ', A)(17X, 'Rows', 6X, 'Products', 7X, 'Angle Between Two ', 'Direct Axes ')('Nr', 3X, 'D', 4X, 'N', 1X, 'Direct', 2X, 'Recip Dot Delta ', 9(I4, 1X))(I2, F7.3, I2, 2(1X, 3I2), I3, F6.3, 1X, 9(I5)) @`@@@?33@(':: Increase NVD: hm, km, lm =', 3I5, /, ':: NVD(needed/current)', 2I10)FORCED ... @@BP1 P-1 A1 A-1 B1 B-1 C1 C-1 I1 I-1 F1 F-1 R1 R-1 Ia I2 Im Aa A2/a A2 Am A2/m Cc C2 Cm P21 P21/c Pc P2/c P21/m P2 Pm P2/m Fddd Fdd2 Fd2d F2dd Fmm2 Fm2m F2mm F222 Fmmm Ibca Iba2 Ibam Ic2a Icma Ibm2 Ic2m Ibmm Icmm I2cb Imcb Ima2 I2cm Imam Imcm Im2a I2mb Imma Immb I222 Imm2 Im2m I2mm I212121Immm Abaa Acaa Aba2 Acam Ac2a Abma Abm2 Ac2m Abmm Acmm A2aa Amaa A21am Ama2 Amam A21ma Am2a Amma A2122 A222 Amm2 Am2m A2mm Ammm Bbab Bbcb Bba2 Bbcm Bb2b Bbmb Bb21m Bbm2 Bbmm B2cb Bmab Bma2 B2cm Bmam Bmcm Bm21b Bmmb B2mb B2212 B222 Bmm2 B2mm Bm2m Bmmm Ccca Cccb Ccc2 Cccm Cc2a Ccmb Ccm21 Cc2m Ccmm C2cb Cmca Cmc21 C2cm Cmcm Cm2a C2mb Cmma Cmmb C2221 C222 Cm2m C2mm Cmm2 Cmmm Pnnn Pnnb Pnna Pnn2 Pnnm Pncn Pncb Pnca Pnc2 Pncm Pnan Pnab Pnaa Pna21 Pnam Pn2n Pnmn Pn2b Pnmb Pn21a Pnma Pnm21 Pn21m Pnmm Pcnn Pcnb Pcna Pcn2 Pcnm Pccn Pc21n Pccb Pcca Pcc2 Pccm Pcan Pcab Pcaa Pca21 Pcam Pcmn Pc21b Pcmb Pc2a Pcma Pcm21 Pc2m Pcmm Pbnn Pbnb Pbna Pbn21 Pbnm Pbcn Pbcb Pbca Pbc21 Pbcm Pban Pbab Pbaa Pba2 Pbam Pb2n Pbmn Pb2b Pbmb Pb21a Pbma Pb21m Pbm2 Pbmm P2nn Pmnn P21nb Pmnb P2na Pmna Pmn21 P21nm Pmnm P21cn Pmcn P2cb Pmcb P21ca Pmca Pmc21 P2cm Pmcm P2an Pman P21ab Pmab P2aa Pmaa P21am Pma2 Pmam Pm21n P21mn Pmmn Pm21b P2mb Pmmb P21ma Pm2a Pmma P212121P22121 P21221 P21212 P2221 P2212 P2122 P222 Pmm2 Pm2m P2mm Pmmm 4/mI41/a I41 I-4 I4 I4/m 4/mmmI41/acdI41/amdI41cd I4cm I-4c2 I4/mcm I41md I-42d I4122 I-42m I-4m2 I4mm I422 I4/mmm P42/n P4/n P41 P43 P42 P42/m P-4 P4 P4/m P4/nnc P42/nnmP4/ncc P42/ncmP42/nbcP4/nbm P42/nmcP4/nmm P4nc P4/mnc P-4n2 P42nm P42/mnmP4cc P4/mcc P-4c2 P42cm P42/mcmP42bc P42/mbcP-4b2 P4bm P4/mbm P-421c P42mc P-42c P42/mmcP41212 P43212 P4122 P4322 P42212 P4222 P4212 P-421m P-42m P422 P-4m2 P4mm P4/mmm 6/mP61 P65 P62 P64 P63 P63/m P-6 P6 P6/m 6/mmmP6cc P6/mcc P63cm P-6c2 P63/mcmP63mc P-62c P63/mmcP6122 P6522 P6222 P6422 P6322 P-62m P6mm P622 P-6m2 P6/mmm -3R3 R-3 -3m1R3c R-3c R3m R32 R-3m P31 P32 P-3 P3 P3c1 P-3c1 P3121 P3221 P321 P3m1 P-3m1 -31mP31c P-31c P3112 P3212 P312 P31m P-31m Fd-3c m-3mFd-3m Fd-3 F-43c Fm-3c F4132 F-43m F432 Fm-3m F23 Fm-3 Ia-3d Ia-3 I-43d I4132 I-43m I432 Im-3m I23 I213 Im-3 Pn-3n Pn-3m Pn-3 Pa-3 P-43n Pm-3n m-3P213 P23 Pm-3 P4132 P4332 P4232 P432 P-43m Pm-3m (/, 'Section 7', /, 79('='), /, 'Analysis of Variance (F(obs) and F(calc) from FCF)', /, 79('='))('Intensity Distribution', ' [Decay of I/Sigma(I) versus sin(theta)/lambda]')p>(79('='))('sh st/l Ang # 0.25 1.0 2.0', 2X, 'Percent Distr. for I .gt. 2.0 * sig(I)')(I2, 2F6.3, I6, 3F6.1, 1X, A)(38X, 'I', 19X, 'I', 19X, 'I')(18X, 'Percent Observed: 0',18X, '50', 17X, '100')('Maximum Percentage of Reflections with I .gt. 2*s(I)', ' in any Resolution Shell', I3)?>@BL??333?>BA(Pseudo)Extinctions Found in Input Reflection file Ex. Condition av[I/sig(I)] Number of Refl I/sigI .T./.F. .True. .False. .True. .False. Max.F H K L RatioEXTICell Transformations to Optional Crystal System, Lattice Type and Laue Class(/, 'Note: %Ct = percentage of Completeness', /, ' %Nav = Percentage of Symmetry Averaged ', 'Reflections', /) # Latt Laue Rav %Ct %Nav Transformation Matrix / Cell + Volume(I2, A,'= ', A, A, 1X, A, 3I4, 1X, 9F6.3)(3F7.3, 3F7.2, F10.0)(25X, A).newsym.ntr('Enter TRMX Matrix or Click on / Select TRMX #[', I2, ']', A)('Enter Crystal System for TRMX #', I3, '[', A, ']', A)(':: Error - Determinant TRMX = 0.0', /)('a=Anorthic, m=Monoclinic, o=Orthorhombic, ', 't=Tetragonal, h=hexagonal, c=cubic', A)('Options: P, A, B, C, F, I, R :', A)('Enter Lattice Centering Type for TRMX #', I3, '[P]', A)P ('1=-1,2=2/m,3=mmm,4=4/m,5=4/mmm,6=-3,', '7=-3m1,8=-31m,9=6/m,10=6/mmm,11=m-3,12=m-3m',A)('Enter Laue Class for TRMX #', I3, '[', I2, ']', A)333?L>ff>?>8> #<BL=B.sup_acc.cif(':: Too Many Torsions -> Skipped')(':: Too Many Non-Bonding -> Skipped')(':: Too Many H-Bonds -> Skipped')RESNONHBO('Ignored Label Problem in PLA172 for :', A, I10, 1X, A)?Mo(8X,'a, b, c [Angstrom]', 9X, F9.4,'(',I2,')',A)(8X,'alpha, beta, gamma [deg]', 3X(8X,'V [Ang**3]',42X,F10.1,'(',I2,')',A)(1X,2A ,F9.0,'(',I2,')'(1X, A , A , A ,F8.4,'(',I2,')',5X, A , A, A , A , A ,F8.4,'(',I2,')',3X, A , A , A , A , A , A , A ,F8.4,'(',I2,')') (8X,'Table ',A,I1,' - Bond Distances ','(Angstrom) ',A,/,19X,'for: ',A,/) (4X,'Table ',A,I1,' - Bond Angles ','(Degrees) ',A,/,15X,'for: ',A,/) (9X,'Table ',A,I1,' - Torsion Angles ','(Degrees) ',A,/,20X,'for: ',A,/) (8X,'Table ',A,I1,' - Contact Distances', (8X,'Table ',A,I1,' - Hydrogen Bonds ','(Angstrom, Deg)',A,/,19X,'for: ',A,/) (4X,'Table ',A,I1,' - (An)isotropic ',' Displacement Parameters ',A,/,15X,'for: ',A,/) (8X,'Table ',A,I1,' - Hydrogen Atom ','Positions and Isotropic Displacement',/,19X,'Parameters ',A,/,19X,'for: ',A,/) (8X,'Table ',A,I1,' - Final Coordinates',' and Equivalent Isotropic Displacement',/,19X,'Parameters of the non-Hydrogen atoms ',A,/,19X,'for: ',A,/) (8X,'Table ',A,I1,' - Crystal Data and ','Details of the Structure Determination',A,/,(A,1X,A,1X,A,F7.4,'(',I2,')',F7.4,'(',I2,')',F7.4,'(',I2,')',F7.1,'(',I2,')',1X,A,' ')(F10.0,'(',I2,')') (A, 35X, '-', I3, ' -', /) ( 8X, A, ' : ', A, ////, 17X, 43('='), /, 17X, 'S U P P L E M E N T A R Y M A T E R I A L', /, 17X, 43('='), //, 17X, 'B E L O N G I N G TO T H E P A P E R', /////////, 35X, 'b y', //////////, 29X, 'C o n t e n t s', /, 29X, 15('='), /)191520('# CIF-file generated for ', A, /)('#', 78('='))(/, '# 0. AUDIT DETAILS', /)(A, 1X, '''',A, '''', /, A, ' ''PLATON option'' ', /, A, /, ';', /, ';')(/, '#', 79('='), /)('# 1. SUBMISSION DETAILS', /)('# Name of author for correspondence', /, A, /, ';', / ';', /, '# address of author for correspondence', /, A, /, ';', /, ';', /)(A, 1X, A)(A, '# Name of author for correspondence', /, '; Prof. Dr. A.L. Spek', /, ';', /, A, '# Address of author for correspondence')('; Bijvoet Center for Biomolecular Research', /, ' Crystal and Structural Chemistry', /, ' Utrecht University', /, ' Padualaan 8', /, ' 3584 CH Utrecht', /, ' The Netherlands', /, ';')'a.l.spek@uu.nl''+31 30 2533940''+31 30 2532538'(A, ' ''Acta Crystallographica C'' ', /, '# Publication choise FI, CI or EI for Inorganic', /, '# FM, CM or EM for Metal-organic', /, '# FO, CO or EO for Organic', /, A, ' ?')(A, '# Include date of submission', /, ';', /, 'Date of submission ?', //, 'Please consider this CIF submission for publication as a', /, 'Regular Structural Paper in Acta Crystallographica C. ', /, ';')('# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)', /)(A, ' ?', //, 3(A, ' ?', /), /, 4(A, ' ?', /), /, 2(A, ' ?', /), A, /, ';', /, ';', //, A, ' ?', /, A, /, ';', /, ';', //, 7(A, ' ?', /), //, 2(A, ' ?', /))('# 3. TITLE AND AUTHOR LIST', /)(A, /, ';', /, ';', /, A, /, ';', /, ';')(/, '# The loop structure below should contain the ', 'names and adresses of all', /, '# authors, in the ', 'required order of publication. Repeat as necessary.', /)(/, 'loop_', 3(/, A), /, '''?'' # author name', /, '; # author related footnote', /, ';', /, '; # Address of this author', /, ';')(' ''Spek, Anthony L.''', /, '; # author related footnote', /, ';')('# 4. TEXT', /)(A, /, ';', /, ' ?', /, ';', /, A, /, ';', /, ' ?', /, ';')(/, '# Insert blank lines between paragraphs', /)(A, /, ';', /, ';')(/, '# Insert blank lines between references', /)(A, /, ';', /, ' Allen, F.H. (2002).', /, ' Acta Cryst. B58, 380-388.', //, ' Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,', ' Giacovazzo, C.', /, ' Guagliardi, A., Moliterni, A.G.G.,', ' Polidori, G. & Spagna, R.', /, ' (1999) J. Appl. Cryst. 32, 115-119.', //, ' Beurskens, P.T., Beurskens, G., de Gelder, R.,', ' Garc', A, A, 'ia-Granda, S.,', /, ' Gould, R.O., Israel, R.', ' & Smits, J.M.M. (1999) The DIRDIF99 Program System,', /, ' Technical Report of the Crystallography Laboratory,', /, ' University of Nijmegen, The Netherlands.', //, ' Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst.', ' A40, C-410.', //, ' Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320.', //, ' Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97,', ' 1354-1358.', //, ' Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96.', /)\(' Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. &', ' Schreurs, A.M.M. (2003).', /, ' J. Appl. Cryst. 36, 220-229.', //, ' Enraf-Nonius (1989). CAD-4 Software. Version 5.', ' Enraf-Nonius, Delft,', /, ' The Netherlands.', //, ' Flack, H.D. (1983). Acta Cryst. A39, 876-881.', //, ' Hooft, R.W.W. (1998). Collect Software, Nonius', ' B.V., Delft, The Netherlands.', //, ' LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.', //, ' Mackay, A.L. (1984). Acta Cryst. A40, 165-166.', //, ' Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19,', ' 1014-1018.', //, ' North, A.C.T.,', ' Phillips, D.C. & Mathews, F.S. (1968).', /, ' Acta Cryst.', ' A24, 351-359.', //, ' Otwinowski, Z. & Minor, W. (1997).', ' Methods in Enzymology, Vol. 276,', /, 3X, 'Macromolecular', ' Crystallography, Part A, edited by C.W. Carter &', /, 3X, ' R.M. Sweet, pp. 307-326. London: Academic Press.', //, ' Sheldrick, G.M. (1986). SHELXS86.', ' University of G\"ottingen, Germany.', /)(' Sheldrick, G.M. (1993). SHELXL93.', ' University of G\"ottingen, Germany.', //, ' Sheldrick, G.M. (1997). SHELXS97.', ' University of G\"ottingen, Germany.', //, ' Sheldrick, G.M. (1997). SHELXL97.', ' University of G\"ottingen, Germany.', //, ' Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46,', ' 194-201.', //, ' Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.', //, ' Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.', //, ' Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts,', ' 22, 66.', //, ' Spek, A.L. (1997). HELENA, Program for Datareduction,', ' Utrecht', /, ' University, The Netherlands.', //, ' Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.', //, ' Wilson, A.J.C. (1992). Ed. International Tables for', ' Crystallography,', /, ' Volume C, Kluwer Academic', ' Publishers, Dordrecht, The Netherlands.', /, ';')(A, /, ';', /, 'This work wassupported in part (ALS) ', 'by the Council for the Chemical', /, 'Sciences of the ', 'Netherlands Organization for Scientific Research ', '(CW-NWO).', /, ';')(A, /, '; View of the title compound with the atom numbering scheme.', /, 'Displacement ellipsoids for non-H atoms are drawn at the', ' 50% probability level.', /, ';')('# 5. CHEMICAL DATA', /)(A, /, '''', A)(A, /, '''', A, '''')('# Ex: ''C12 H16 N2 O6, H2 O'' and', ' ''(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'' ')(A, F10.2)(A, '''see text''')(/, 'loop_', 5(/, A))(A, 2X, A, 2F10.4)( ''' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''')( ' ''S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650''')('# 6. CRYSTAL DATA', /)(A, 1X, '''', A, '''', /, A, 1X, '''', A, '''', /, A, I10)(/, 'loop_', 2(/, A))(I4, 1X, A)(A, 1X, A, /, A, 1X, A, /, A, 1X, A)MXZY(A, /, ';', /, ' ', /, ';')(2(A, '''', A, '''', /))(A, F10.3)'Not Measured'(A, I10)(A, ' '' psi-scan'' ', /, A, /, ' ''(North et al., 1968)'' ')(/, '# Permitted for _exptl_absorpt_correction_type :', /, '# analytical ''analytical from crystal shape''', /, '# Example: de Meulenaer&Tompa: ABST', /, '# cylinder ''cylindrical''', /, '# gaussian ''Gaussian from crystal shape''', /, '# Example: PLATON/ABSG', /, '# integration ''integration from crystal shape''', /, '# multi-scan ''symmetry-related measurements''', /, '# Example: SADABS, MULABS', /, '# none ''no absorption corr. applied''', /, '# numerical ''numerical from crystal shape''', /, '# psi-scan ''psi-scan corrections''', /, '# Example: PLATON/ABSP', /, '# refdelf ''refined from delta-F''', /, '# Example: SHELXA, ', /, '# sphere ''spherical''', /, '# Example: PLATON/ABSS')(A, '''', A, '''', /, '# Example: ''(North et al., 1968)''', /, A, ' ?')('# 7. EXPERIMENTAL DATA', /)(A, F10.5)(A, 1X, '''', A, '''')x-rayneutron(A, ' ?', /, A, ' ?')33A(A, F10.1)('# number of measured reflections (redundant set)')(A, F8.4)(A, F6.3)(/, '# number of unique reflections')(A, I8)('# number of observed reflections (> n sig(I))')i > 22sI>2\s(I)(A, ' ?', /, A, ' ?', /, A, ' ?')(A, A) 'SHELXL-97 (Sheldrick, 1997)' 'SHELXL-2014 (Sheldrick, 2014)'(A, ' ''PLATON (Spek, 2003)'' ')('# 8. REFINEMENT DATA', /)(A, /, ';', /, ' Refinement on F^2^ for ALL reflections except those', / , ' flagged by the user for potential systematic errors.', /, ' Weighted R-factors wR and all goodnesses of fit S', /, ' are based on F^2^, conventional R-factors R are based', /, ' on F, with F set to zero for negative F^2^. The', /, ' observed criterion of F^2^ > 2sigma(F^2^) is used only', /, ' for calculating -R-factor-obs etc. and is not', /, ' relevant to the choice of reflections for refinement.' , /, ' R-factors based on F^2^ are statistically about twice', /, ' as large as those based on F, and R-factors based on', /, ' ALL data will be even larger.', /, ';')(A, /, A) .(3(A, '''', A, '''', /))(/, '# Permitted for _refine_ls_hydrogen_treatment :', /, '# refall - refined all H-atom parameters', /, '# refxyz - refined H-atom coordinates only', /, '# refU - refined H-atom U only', /, '# noref - no refinement of H-atom parameters', /, '# constr - H-atom parameters constrained', /, '# hetero - H-atom parameters constrained for H on C,' , /, '# all H-atom parameters refined for H on', / '# heteroatoms', /, '# heteroxyz - H-atom parameters constrained for H on C,' , /, '# refined H-atom coordinates only for H', /, '# on heteroatoms', /, '# heteroU - H-atom parameters constrained for H on C,' , /, '# refined H-atom U''s only for H on', /, '# heteroatoms', /, '# heteronoref - H-atom parameters constrained for H on C,' , /, '# no refinement of H-atom parameters for', / '# H on heteroatoms', /, '# hetero-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, all H-atom', /, '# parameters refined for H on remaining', /, '# heteroatoms.', /, '# heteroxyz-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, refined H-atom', /, '# coordinates only for H on remaining', /, '# heteroatoms.', /, '# heteroU-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, refined H-atom', /, '# U''s only for H on remaining heteroatoms' , /, '# heteronoref-mixed - H-atom parameters constrained for H on C' , /, '# and some heteroatoms, no refinement of',/ '# H-atom parameters for H on remaining', /, '# heteroatoms', /, '# mixed - some constrained, some independent', /, '# undef - H-atom parameters not defined', /, A, '''', A, '''', /)none(A, 2X, A)(A, ' ?', /, A, '.')(A, /, ' ''Flack (1983)'' ')^(/, '# Permitted for _chemical_absolute_configuration:', /, '# Absolute configuration details', /, '# rm = Det. by chiral ref. mol. with known abs.conf', /, '# ad = Det. by anomalous dispersion', /, '# rmad = Det. by ''rm'' and ''ad'' ', /, '# syn = Det. with reference to synthesis', /, '# unk = Unknown/Arbitrary', /, A, A, /)ihjg(A, F10.4)km[('# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS')(8X, 'Table ', A, I2, ' - Crystallographic Data', /, A, 19X, 'for: ', A, /, A)(35X, 'Crystal Data', /)(8X, 'Formula', 1X, A, A)(8X, 'Formula Weight', 43X, F9.2, A)(8X, 'Crystal System', 40X, A, A)(8X, 'Space group', 34X, A, 1X, A, ' (No.', I3, ')', A)trimon(8X, 'Z', 60X, I5, A)(8X, 'D(obs), D(calc) [g/cm**3]', 29X, F5.3, ', ', F5.3, A)(8X, 'D(calc) [g/cm**3]', 44X, F5.3, A)(8X, 'Mu(', A, ') [ /mm ]', 43X, F7.3, A)(8X, 'F(000)', 52X, I8, A)(8X, 'Crystal Size [mm]', 27X, 2(F6.2, ' x'), F6.2, A)(31X, 'Data Collection', /)(8X, 'Temperature (K)',46X, I5, A)(8X, 'Radiation [Angstrom]', 29X, A, 5X, F8.5, A)(8X, 'Theta Min-Max [Deg]', 35X, F5.1, ',', 1X, F5.1, A)(8X, 'Dataset', 32X, I3, ':', I3, ' ;', I4, ':', I3, ' ;', I4, ':', I3, A)(8X, 'Tot., Uniq. Data, R(int)', 20X, I6, ', ', I6, ', ', F6.3, A)(8X, 'Observed Data [I > ', F3.1, ' sigma(I)]', 26X, I8, A)(34X, 'Refinement', /)(8X, 'Nref, Npar', 45X, I5, ',', I5, A)(8X, 'R, wR2, S', 36X, F7.4, ',', F7.4, ',', F5.2, A)(8X, 'w = ', A, A)(8X, 'Max. and Av. Shift/Error', 31X, F5.2, ',', F5.2, A)(8X, 'Flack x', 45X, A, A)(8X, 'Min. and Max. Resd. Dens. [e/Ang^3]', 20X, F5.2, ',', F5.2)(/, 'loop_', 12(/, A))(8X, 'Atom', 10X, 'x', 12X, 'y', 12X, 'z', 6X, 'U(eq) [Ang^2]', /, 8X, '----', 4X, 3(5X, '---', 5X), 11('-'), /)(8X, 'Atom', 10X, 'x', 12X, 'y', 12X, 'z', 5X, 'U(iso) [Ang^2]', /, 8X, '----', 4X, 3(5X, '---', 5X), 11('-'))(/, 'loop_', 7(/, A))(4X, 'Atom', 4X, 'U(1,1) or U', 2X, 'U(2,2)', 5X, 'U(3,3)', 5X, 'U(2,3)', 5X, 'U(1,3)', 5X, 'U(1,2)', /, 4X, '----', 6X, 6('------',5X))Uani Uiso . . . . (/, 10X, 'U(eq) = 1/3 of the trace of the orthogonalized U Tensor')(/, 11X, 'Starred Atom sites have a S.O.F less ', 'than 1.0')(/, 11X, 55('='), /)(9X,'The Temperature Factor has the Form of Exp(-T) Where')(8X,'T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotr', 'opic Atoms')(8X, 'T = 2*(Pi**2)*Sumij(h(i)*h(j)*U(i,j)*Astar(i)*Astar', '(j)), for', /, 6X, 'Anisotropic Atoms. Astar(i) are Reciprocal', ' Axial Lengths and', /, 10X, 'h(i) are the Reflection Indices.')(/, ' Translation of Symmetry Code to Equiv.Pos', //)(/, '# Loop Mechanism for Extra Tables(s)', /, /, '#loop_', /, '#_publ_manuscript_incl_extra_item', /, '#''_geom_extra_tableA_col_1''', /, '#''_geom_extra_tableA_col_2''', /, '#''_geom_extra_tableA_col_3''', /, '#''_geom_extra_table_head_A''', /, '#''_geom_table_footnote_A''', /, '#''_geom_extra_tableB_col_1''', /, '#''_geom_extra_tableB_col_2''', /, '#''_geom_extra_tableB_col_3''', /, '#''_geom_extra_table_head_B''', /, '#''_geom_table_footnote_B''', /)(/, '#', /, '#loop_', /, '#_geom_extra_tableA_col_1', /, '#_geom_extra_tableA_col_2', /, '#_geom_extra_tableA_col_3', /, '# ? ? ?', /)(/, '#', /, '#loop_', /, '#_geom_extra_tableB_col_1', /, '#_geom_extra_tableB_col_2', /, '#_geom_extra_tableB_col_3', /, '# ? ? ?', /)(/, '#', /, '#_geom_table_footnote_A', /, '#;', /, '# ?', /, '#;', /)(/, '#', /, '#_geom_table_footnote_B', /, '#;', /, '# ?', /, '#;', /)(A, 2(/, ';'))(/, '#===END')?#tI`#t@F?('# 10. MOLECULAR GEOMETRY', /)(A, /, ';', /, ' Bond distances, angles etc. have been calculated using the', /, ' rounded fractional coordinates. All su''s are estimated', /, ' from the variances of the (full) variance-covariance matrix' , '.', /, ' The cell esds are taken into account in the', ' estimation of', /, ' distances, angles and torsion angles', /, ';')(/, 'loop_', 6(/, A))(/, 'loop_', 8(/, A))(/, 'loop_', 10(/, A))(/, 'loop_', 9(/, A), /, '#', /, '#D H A D - H H...A D...A D - H...A symm(A)', /, '#')yes--.. . (I3, '_', I3, 1X)no ?@F(continued)(/, ' SHXABS', 2F8.2, 2I5, /)(3I4, 2F8.2, I4, 6F8.5)(/, 'Mean and Maximum Errors in Direction Cosine Check ', 'Function =', 2F7.3, /, 'The mean error should not exceed,', ' 0.005. Maximum 2-theta =', F8.2, ' degrees', /)(/, I8, ' Reflections used to determine', I3,' Parameters' //' R1 =',F9.4,' Before Parameter Refinement')(' R1 =',F9.4,' After Parameter Refinement'/)(3I4, 2F8.2, I4)(3I4, 2F8.0, I4)(I8,' Corrected reflections written to file ', //, ' Minimum and Maximum Virtual Transmission =', 2F12.6, /)(' ** Too many .raw data - use higher I/sigma ', //, 'or larger version **')??.B?pACOG?K#t=L> H K L DIST(mm)(3I3, F8.3)PAToo Many Vertices ('Crystal not Finite')(3I2)@P=@@?`@L?> #:L>L0MAL1MAMU RADITMAXTMINDIRECTCANNOT FIGURE OUT DIRECT ACCESS RECORD LENGTH('MULABS - Empirical Correction for Absorption ', 'Anisotropy. [c.f. R.H. Blessing, Acta Cryst. (1995), A51,', ' 33-38]', /, 132('='), /)('WAVELENGTH NOT GIVEN')(3I4, 2F8.0, 4X, 6F8.5)('|SIN(THETA)| > 1.0 ?', 3I5, F10.5, /)('Read =', I7, ' Measurements')('Accept =', I7, ' Measurements')(/, 'Absorption Correction Variables:', /, 132('-'), /, 'L0max = ',I2, 23X, 'Even Order Limit of Spherical Harmonic Expansion', 5X, 'Y(l,m); l = 0, Lmax; m = -l, +l', /, 'L1max = ', I2, 23X, 'Odd Order Limit ', /, 'mu =', F11.3, ' mm**-1', 8X, 'Linear Absorption Coefficient', /, 'Radius = ', F10.3, ' mm', 12X, 'Estimated Radius of "Equivalent" Spherical Crystal', /, 'Tmin = ', F10.3,' mm', 12X, 'Estimated Minimum Crystal Thickness', /, 'Tmax = ', F10.3, ' mm', 12X, 'Estimated Maximum Crystal Thickness', /, 'Umin = ', E10.3, 15X, 'Eigenvalue Filtering Factor')('FSQMIN = ', F5.2, 20X, 'Minimum FSQ/Sigma(FSQ) ', 'for Measurements Used for YLM Fit', /, 'FSQMAX = ', E10.3, 15X, 'Maximum FSQ for Measurements Used for YLM Fit', /, 'STLMIN = ', F5.2, ' Ang**-1', 12X, 'Min Sin(Theta)/Lambda ', 'For Reflections Used for YLM Fit', /, 'STLMAX = ', F5.2, ' Ang**-1', 12X, 'Max Sin(Theta)/Lambda for Reflections Used', ' for YLM Fit', /, 'Amin = ', E10.3, 15X, 'Minimum Expected Relative Transmission Factor', /, 'Amax = ', E10.3, 15X, 'Maximum Expected Relative Transmission Factor')(/, 4X, 'Mu = 0.0 Only Transmission Anisotropy Factors,', ' 0 < A < Amax, Amean Approximately 1, will be Calculated.')(//,' Radius = 0 and TMIN = 0. only Transmission ', 'Anisotropy Factors, 1 - X < A < 1 + X, = 1, will be ', 'Calculated.')(4X, 'If Radius .EQ. 0, and Tmin .GT. 0, Radius will ', 'be Estimated From', /, 5X, 'A(Sphere) = A(LIMIT)/A(MAX),', /, 5X, 'Where A(Limit) = Exp(-Mu*Tmin),', /, 5X, 'and A(MAX) is the Maximum Transmission Anisotropy ', 'Factor From the YLM Fitting.')Click on NEXT-STEP to PROCEEDA(/, 'N3 = ', I5, 6X, '" " " " Sin(TH)/L', ' .LT. SMIN1 = ',F5.3,' OR .GT. SMAX1 = ', F5.3, /, 'N6 =', I6, 6X, '" " " " Sigma(Ymeas', ') .LE. 0', /, 'N7 =', I6, 6X, '" " " " Ymeas .LT.', ' -4*Sigma(Ymeas)')(/, 'Sin(Theta)/Lambda Limits of the Unique Data:', /, 'Smin = ', F7.3, ', Smax = ', F7.3, ' A(-1)', /)(//, 'Reflection Data Selected for Empirical Absorption', ' Fitting:', /, 59('-'), //, 'Minimum Permitted sin(Theta/Lambda', 10X, '=', F11.3, ' Ang**-1', /, 'Maximum Permitted sin(Theta)/Lambda)', 8X, '=', F11.3,' Ang**-1', //, 'Minimum Permitted FSQ/Sigma(FSQ)', 12X, '= ', E10.3, /, 'Maximum Permitted FSQ', 23X, '= ', E10.3, //, 'Minimum Permitted FSQ(I)/FSQ(Sample Median) = ', E10.3, /, 'Maximum Permitted FSQ(I)/FSQ(Ssmple Median) = ', E10.3, //, 'Nobs = ', I10, ' Reflection Measurements Selected', /, 'Nhkl = ', I10, ' Unique Reflections Represented')(':: Too Few Data to Fit Transmission Surface')('Fitted Absorption Anisotropy Expansion ', 'Coefficients A(l, m)', /, 59('-'), //, 'FSQ(Corr) = FSQ(Meas) / A', //, 'A = A(0)/(1 + SUM(L=1,Lmax)', ' Sum(M=-L,L) A(L, M)*[0.5*[Y(L, M)(-U0) + Y(L,M)(U1)]])', //, 'A(0) = A(Sphere)(mu*R, Theta)', //, 'Y(l,m)(U) = Y(l,m)(X, Y, Z)', //, 'Where X, Y, and Z are Components of Unit Vectors Along the', ' Reverse Incident Beam,', /, ' -U0, or the Diffracted Beam, U1, Referred to Crystal', ' Fixed Cartesian (i.e., Orthonormal) Axes.', /, ' In Other Words X, Y, and, Z are Direction Cosines of the ', 'Beam Direction Vectors.', //, ' I L M A(l,m) Abs(A)/Sigma(A)', /, ' - - - ------ ---------------', /, ' 0 0 0 1.0')(I2, 4X, A, 1X, A, 2X, E10.3, F10.3)(//, 'N1 = ', I3, ' A(l,m) with abs(A)/Sigma(A) .GE. 1', /, 'N2 = ', I3, ' " " " .GE. 2', /, 'N3 = ', I3, ' " " " .GE. 3', //, ' = ', E9.2, //, 'N0 = ', I3, 10X, 'Zeroed Pseudo-Parameters From EigenValue', ' Filtering', /, 'Umin = ', E11.3, 2X, 'Minimum Permitted EigenValue Magnitude', ' Expressed as Fraction of the Maximum EigenValue Magnitude')( 'Statistics-of-Fit for the A(l,m) Expansion Coefficients:', /, 56('-'), //, 'Total Residual', 8X, 'CHISQ = CHISQ(Y) + ', 'CHISQ(A)', //, 'Fit Residual', 10X, 'CHISQ(Y) = Sum(H) ', 'Sum(I=1,N) WHI*(YHI*AHI - )**2', /, 31X, '= Sum(H) Sum(I=1,N) ', 'WHI*(YHI*AHI - Sum(J=1,N) WHJ*YHJ*AHJ/Sum(J=1,N) WHJ)**2', //, 'Restraint Residual CHISQ(A) = Sum(H) Sum(I=1,N) W*(AHI - 1)' , '**2', //, 'Where here the AHI are Absorption Anisotropy ', 'Correction Factors, i.e., Reciprocal Transmission Factors,', /, ' FSQ(Corr) = FSQ(Meas)*A', /, ' A = 0.5*(A(-U0) + A(U1))' , /,' A(U) = 1 + Sum(L=1,Lmax) Sum(M=-L,L) A(L,M)*Y(L,M)(U)' , // , 'The Terms in THE Fit Residual are Weighted by', /, ' WHI = 1/Sigma(YHI)**2,', //, 'And the Restraint Residual has a Constant Weighting Factor', /, ' W = 1.0/()**2>/),', //, 'Which Serves to Adjust the Restraint Residual to a Scale', ' Comparable to the Fit Residual.', /)('Standardized Root-MeanSquare Error-of-Fit', 9X, 'Z = Sqrt(CHISQ(Y)/(NOBS - NHKL - NPAR))', //, 'Normalized Root-Mean-Square Error-of-Fit', 10X, 'RW =', ' Sqrt(CHISQ(Y)/Sum(WHI*(YHI*AHI)**2))', //, 'Standardized Root-Mean-Square Restraint Residual ZA = ', 'Sqrt(CHISQ(A)/(NOBS - NHKL))', //, 'Normalized Root-Mean-Square Restraint Residual', ' RA = Sqrt(Sum((AHI - 1)**2)/Sum(AHI**2))')(/, 'Numerical Statistics-of-Fit:', //, 'N(obs) = ', I6, ' Measurements', /, 'N(hkl) = ', I6, ' Unique Reflections', /, 'N(par) = ', I6, ' Coefficients A(l,m)', //, 'Z = ',F6.3, ' RW = ', F7.4, ' For All AHI = 1 (N(par) = 0)', //, 'Z = ', F6.3, ' RW = ', F7.4, ' For the AHI From the Fitted A(L,M)', /, 'ZA = ', F6.3, ' RA = ',F7.4)(//, 'Statistics of Fitted Anisotropy Correction Factors, AHI:', /, 'Amin = ', F10.4, /, 'Amax = ', F10.4, /, 'Amean = ', F10.3, /, 'Rmsda = <(A - Amean)**2>**1/2 = ', F10.4)(' H K L I(Obs) I(obs)/A Sig[I(obs)/A]', ' A Sig(A) K0 and K1 Direction Cosines (Cartesian)', /, 132('-'))(4I5, F10.3)ASIN() PROBLEM IN MULABS(3I3, 3F12.2, 2F8.4, 2(1X, 3F8.4))(/, ':: MIN Transmission =', F9.5, /, ':: MAX Transmission =', F9.5, //, '::', I8, ' Reflections on Input', /, '::', I8, ' Reflections on Output', /)? #<??B@?@@@OGObsCalCorPsi-Scan8tA0̽2704L180A90ff6AffA #<B?@@A=@ӛ>('E: PSI-SCAN FOR', 3I4, ' SKIPPED (CONTAINS NOT EXACTLY 36*10 DEG. STEPS)')('E: TOO MANY PSI-SCANS - (ADDITIONAL ONES IGNORED)')?yX?CL= A CALC CROTXCROTYCROTZEND EXIT FACE GRID MU MUR NEXT PLOT XROT YROT ZROT DIRC('Crystal Face Defining Data', /, 26('='), //, ' Nr h k l', 10X, 'Distance(mm)', /, 80('-'))(I5, 1X, 3F8.2, F15.3)(/, 'Points of Intersection of Planes', /, 32('='), //, 19X, 'Crystal System', 9X, 'Inters. of Planes', /, 80('-'), /, 4X, 'Vertex', 6X, 'x y z', 8X, 'Face No.', /, 80('-'))(I4, ' =', I4, 3F10.5, 2X, 3I4)(//, ':: Note >> FACE', I3, ' has NO Intersection', /)(/, ' NR EDGE LENGTH (mm)', /, 30('='), /)PLA190(/, ':: Reflection Data are Expected/READ on/from File: ', A).hkl('N: H K L I SIG(I) Direction Cosine Data Assumed', /)('N: H K L I SIG(I) Psi-Data Assumed', /)(3F4.0, 2F8.0, F4.0, 6F8.0)(3F4.0, 2F8.0, F9.0)('Absorption correction based on', I3, ' Psi-Scan(s)', ' following:', /, ' North, A.C.T, Phillips, D.C. & Scott Mathews, F., (1968)', ' Acta Cryst. A24, 351-359', //, ' H K L INT SIG T INT(COR) T(s)', /, 80('='))(3I4, 2F10.0, F6.3, F10.0, 10F6.3)(/, ':: Multiplicative Output Scaling Factor:', F10.4, /)(3I4,2F8.2,I4,6F8.5)(3I4,2F8.1,I4,6F8.5)(3I4,2F8.0,I4,6F8.5)(/, ':: Correction Based on', I3, ' Psi-scans', /)(/, '::', I8, ' Reflections on Input', /, '::', I8, ' Reflections Processed', //, ':: MIN Transmission =', F9.5, ' for the ', 2(I3, ','), I3, /, ':: MAX Transmission =', F9.5, ' for the ', 2(I3, ','), I3, /, ':: MEAN Transmission =', F9.5, //, ':: Average Time per', ' Reflection =', F8.5, ' Seconds', /)'7?o:?=?BzX?C A@OGOG#tIpA(//, 'Mu = ', F10.2, ' mm-1', /, 'A Grid of ', 2(I2, ' X '), I2, ' =', I6, ' Sampling Points.', //, 'Crystal Volume =', 8X, F13.8, ' MM**3.')(' H K L Transm Mu*T Intensity Sigma I(cor) ', ' Sig(cor) Tbar', /, 80('='), /)(3I3, F8.5, F9.4, I10, I7, I10, I7, F12.6)@?3y?('Analytical Absorption Correction Program', /, 80('-'), /, '(see. N.W. Alcock (1970). Cryst. Computing, p271)', /)(/, ':: Mu = ', F8.3, ' mm(-1)', /)(':: Crystal not Finite - Additional Bounding Planes ', 'Needed')(/, 'Crystal Volume =', 2X, F14.11, ' mm3', //)(3X, 'H K L', 7X, 'F**2', 5X, 'Sig(F**2)', 5X, 'Transmission', 6X, 'Volume (mm3)', /, ' - - -', 7X, '----', 5X, 9('-'), 5X, 12('-'), 6X, 12('-'))VOLUME TRANS.(3I4, ' Transm ', E12.5, ' Volume ', F12.6, 1X, A, ' in Error')(3I4, 2F12.2, 4X, F12.5, 7X, F14.11)(/, ':: Array Size Needed = ', I5)?ư>Hz>Hz@MbP??Cl?+?{Gz?INCREASE NTMP('Available Array Size Exceeded. NTMP =', I7)& .>h㈵rZ| ?iUMu>h㈵>MbP?Q?@.@~jth?tE)!XU?sVU?@@G ?1ZGU??sVUtE)!XUſ?Spherical Absorption Correction Xtal Habit Display+Manipulation Analytical Correction of PsiScanGaussian Integration Correction de Meulenaer- Tompa Correction Psi-Scan Absorption Correction MULtiscan ABSorption Correction ('MuR ', F6.2)Enter MuR Datum <<Optionally Enter MuR for Additional Theta Correction(A, I3)Nr. Psi Scans =('Mu ', F6.2, ' mm-1')Enter Mu (mm) Datum <<('Grid ', 3I4)('Radius ', F6.3, ' mm')Enter Radius (mm) Datum('Tmin ', F7.3, ' mm')('Tmax ', F7.3, ' mm')('Lomax ', I7)('L1max ', I7)('MuR ', F7.3)Click on END to Terminate pA('a = ', F8.4)('b = ', F8.4)('c = ', F8.4)('alpha = ', F8.3)('beta = ', F8.3)('gamma = ', F8.3)('Faces ', I4)('Vertices ', I4)('Edges ', I4)('SPGR = ', A)('N(obs) =', I7,' Measurements (Used)')('N(hkl) =', I7, ' Unique Reflections')('N(par) =', I7, ' Coefficients A(l,m)')('Rw = ', F10.3, ' For All AHI = 1 (N(par) = 0)')('Rw = ', F10.3, ' For the AHI From the Fitted A(l,m)')('A(min) =', F8.4)('A(max) =', F8.4)('Refl. Processed', I7)ff?('T(min) =', F8.4)('T(max) =', F8.4)?=@@@@@@@ff&@L@33s@̌@@AA A0A@A`ApAAAAA_trans.hkl(/, 'Direct Cell axes and HKL Transformation Matrix', ' (Determinant = ', F5.2, /)(3F10.4)(/, 'Coordinate Transformation Matrix', /)(/, 'Transformation Matrix for SHELX Direction Cosines', /)(/, ':: No Direction Cosines on INPUT/OUTPUT', /)(3I4, A, 6F8.5)(/, ':: Number of Reflections processed = ', I7, /)_trans.ins('HKLF', I2, ' 1')HKLT #<????(> _sx_a.res -a (1('::',4(A, 'IPR[', I3, ']', I8, ', ')))(1('::',3(A, 'PAR[', I3, '] =', F10.4, ', ')))(1('::',3(A, 'IGBL[', I3, '] =', I10, ', ')))(1('::',3(A, 'RGBL[', I3, '] =', F10.4, ', ')))('IPR(', I3, ') old value =', I10, ' new =', I10, A)@B('PAR(', I3, ') old value =', F10.4, ' new =', F10.4, A)('IGBL(', I3, ') old value =', I10, ' new =', I10, A)('RGBL(', I3, ') old value =', F10.4, ' new =', F10.4, A)('E: Out of Range Error, Try again', A)('Output on ASCII window', A)?@_cavity.spf('TITL ', A, /, 'CELL', 6F12.4)('SPGR ', A)(/, 'van der Waals (or ion) Radii used in the Analysis', /, 80('='), //, 16(3X, A))(//, 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', /) AA???@@('TITL ', A, /, 'CELL ', F9.5, 3F10.4, 3F10.3, /, 'ZERR 1', 3F10.4, 3F10.3, /, 'LATT -1')(7X, 'new: ', A, ' = old: ', A, '[', A, ']')(A, I3, 4F10.4, ' =')(5X, 6F10.6)?? A -i < tiffpng.r3d('PLATON-TO-RASTER3D', /, '80 64 TILES IN X,Y', /, '12 12 PIXELS (X,Y) PER TILE', /, '4 3X3 VIRTUAL PIXELS -> 2X2 PIXELS', /, '0.3 0.6 1.0 BACKGROUND', /, 'F NO, SHADOWS ARE DORKY', /, '25 PHONG POWER', /, '0.15 SECONDARY LIGHT CONTRIBUTION', /, '0.05 AMBIENT LIGHT CONTRIBUTION', /, '0.25 SPECULAR REFLECTION COMPONENT', /, '0.0 NO PERSPECTIVE', /, '1 1 1 MAIN LIGHT SOURCE POSITION', /, '1 0 0 0 INPUT CO-ORDINATE + RADIUS TRANSFORMATION', /, '0 1 0 0', /, '0 0 1 0', /, 4F10.3, /, '3 MIXED OBJECT TYPES', /, '*', /, '*', /, '*')(3F8.3)('#', 2(1X, A))('3', /, 11F8.3)PLA209('# ', A, /, '14', /, 7F8.3)(10F12.4)('9 BEGIN TRANSPARENT ELLIPSOIDS', /, '8 ', /, ' 15. 0.6 1.0 1.0 1.0 0.6 0 0 0 0')('9 END TRANSPARENT ELLIPSOIDS')renderR3DEXE.r3d -displayXVWEXE('program display not found, try xv')xv('program xv not found, try gimp')gimp &@@?fff??@FMOLSYMATOMIC(15X, 'PLATON/MOLSYM for ', A)(24X, 'Weighting Mode: ', A)('MOLSYM: Search for (additional) Molecular ', '(Point Group) Symmetry - Hydrogen Atoms Excluded !', ' - Ordered Residues Only !', /, 132('='), //, 'For Details on the Molecular Symmetry ', 'Determination see: T. Pilati & A. Forni, J.Appl.Cryst. ', '(1998), 31, 503-504 & (2000), 33, 417.', //, 'For CSM (i.e. Continuous Symmetry Measure),', ' see: H. Zabrodsky et al. (1993) JACS, 115, 8278-8289', //, ' ***** Weighting Mode = ', A, ' *****')(/, ' ***** Weighting Mode = ', A, ' *****')8(/, ':: Too Many Atoms in RESD #', I5, /)(/, ':: Weights are Changed')(':: Degeneration Degree=3 but no CUBIC ', 'or ICOSAHEDRAL Group Found. (Tol =', F5.2, 'A)')(':: Resd #', I3, ', No Molecular Symmetry Within Tolerance =', F6.2, ' Ang.')(14X, 'Inertial Moments: ', 3I8, ', Degree =', I3)o:C(inf)vD(inf)hC1 i 2 Oh I Ih T23Th Td O C3i('Resd #', 9X, 'Inertial Moments', 4X, 'Degree Symbol', 6X, 'CSM', 9X, 'RMS Tol')(/, 80('-'), /, A, /, 80('-'))(':: Resd #', I5, 3X, A, ' CSM = ', F8.4, 1X, 'RMS = ', F8.4, 1X, 'Tol =', F5.2)(I5, 3X, '(', I6, ',', I9, ',', I9, ')', I4, 3X, A, F8.4, 4X, F8.4, F5.2, ' Ang.')(/, 2A) Symmetry element CSM and Max.Diff. (I3,' [',A3,']', A30)(2F7.4)L?=??'7fff??o: ?? #<?L>BffBc}BA?('IM = ', I10)('NG = ', I10)'78?B(/, 'Conformational Analysis (G.G. Evans & ', 'J.A. Boeyens, Acta Cryst. (1989), B45, 581-590)', /)(10X, I2, 21X, F5.3, 8X, F4.1)(/, ':: Note: This is Very Similar to a ', A,'-Form')(/, ':: Note: This is a ', A, '-Form', /)?L>=C@ A(/, ':: Note: This is Very Similar to a ', A,'-Form', /)BSTS=L>C@ ApA('Special Case: No CosForm/SinForm Reported')(11X, 'Coefficients of Primitive and Normalised Forms', /, 11X, 'M Primitive Coefficient ', 'Angular Value ', /, 11X, 43('-'))('CosForm', 3X, I2, 8X, F5.3, 8X, F5.3, 8X, F4.1)('SinForm', 13X, F5.3, 8X, F5.3, 8X, F4.1)4Co:?C4DDDD4C(':: NEW Xrot, Yrot, Zrot =', 3I5, ', Idet =', I2)?(I1, 1X)(I2, 1X)(I3, 1X)(I4, 1X)_029_050_091_195_196_910_911_920_921_940_950_951_952_971_972_975_976('# Cell',F8.4,'(',I2,')',F8.4,'(',I2,')',F8.4,'(',I2,')',F9.3,'(',I2,')',F9.3,'(',I2,')',F8.3,'(',I2,')')('# Wavelength',F8.5,4X,'Volume',1X,'Reported',F10.3,'(',I2,')',3X,'Calculated',F10.3,'(',I2,')')(F8.5,'(',I2,') ')(F6.2,'(',I2,')')(F10.0)# w=1/[sigma**2(Fo**2), P=(Fo**2+2*Fc**2)/3, P=Fo**2# w=exp[*(sin(theta)/lambda)**2]CHECKCIFChemActa>>>(A, 3F5.0, 3(1X, A), 4I2)_820(1X, I3)_000(4A)_001(I6)('#', 79('='))(A, 'for Entry: ', A)('# Data: ', A, ' - Type: ', A)('Bond Precision ', A, ' =', F7.4, ' A')('#', 67X, 'Temp =', I4, ' K')('# Refl: ', A, ' - Type: ', A)X-RaySynchrotronNeutron('# ', A, 13X, 'R(int) =', F6.3 , ',', 2X, 'wR2/R(int) =', F5.1, ',', 2X, 'Nref/Npar =', F6.1)R 3 c rR 3 c R('# SpaceGroup from Symmetry ', A, 'Hall: ', A, 3X, A, /, '# Reported ', A, 6X, A, 3X, A)('# MoietyFormula ', A, /, '# Reported ', A)('# SumFormula ', A, /, '# Reported ', A)('# Mr =', F10.2, '[Calc],', F10.2, '[Rep]')('# Dx,gcm-3 =', F10.3, '[Calc],', F10.3, '[Rep]')('# Z =', I10 , '[Calc],', I10, '[Rep]')('# Mu (mm-1) =', F10.3, '[Calc],', F10.3, '[Rep]')('# F000 =', F10.1, '[Calc],', F10.1, '[Rep]', ' or F000'' =', F10.2, '[Calc]')('# Reported T Limits: Tmin=', F5.3, 14X, 'Tmax=', F5.3, 2X, 'AbsCorr=', A)('# Calculated T Limits: Tmin=', F5.3, ' Tmin''=', F5.3, ' Tmax=', F5.3)('# Reported Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, 8X, ', Th(max)=', F7.3)('# Obs in FCF Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, '[', I6, '], Th(max)=', F7.3)('# Calculated Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, '[', I6, '], Ratio=', F4.2, '/', F4.2)('# Calculated Hmax=', I3, ', Kmax=', I3, ', Lmax=', I3, ', Nref=', I7, 8X, ', Ratio =', F7.3)# PLATON/Squeeze: # OLEX2/_smtbx_masks:(A, F8.1, ' Ang**3, Total El.Count =', F8.1, ' e-') wR2= wR=('# R=', F7.4, '(', I6, '),', A, F7.4, '(', I6, '), S =', F6.3, ', Npar=', I5, ', Flack', A)('# Reported Rho(min) =', F6.2, ', Rho(max) =', F6.2, ' e/Ang**3 (From CIF)')('# Calculated Rho(min) =', F6.2, ', Rho(max) =', F6.2, ' e/Ang**3 (From CIF+FCF data)')(A, F6.4, 2A, '+(', F6.4, 'P)**2+', F8.4,'P]')(2A, '+(', F6.4, 'P)**2+', F8.4,'P]', A)(A, F6.4, 2A, '+(', F6.4, 'P)**2]', A)(2A, '+(', F6.4, 'P)**2]', A)(2A, '+', F9.4,'P]', A)(3A)('# w=1/(sigma**2(I)+', F7.4, 'I**2) - (JANA)')('# R=', F7.4, '(', I6, '), wR2=', F7.4, '(', I6, '), S =', F6.3, 6X, A)(From CIF+FCF data)(From FCF data only)('# Number Bijvoet Pairs =', I5, ' (', I3, '%),', 5X, I5, ' Selected for: Parsons', A)('# P2(tr)', F6.3, ', P3(tr)', F6.3, ', P3(tw)', F6.3, ', Student-T Nu = ', I3, ', Hooft', A)('#', 79('='), /, 'For Documentation:', ' http://', A, 'CIF-VALIDATION.pdf')_814(':: Read Problem in PLA230', /, ':: ' ,A, /)('_820 2 -999.0 1.0', A)_790i>-_795_796_797(I2, 2F10.0, 3A)_794_126_127_ALERT__701_704_705_706_707_721_724_725_726_727_731_734_735_736_737_741_744_745_746_747_751_754_755_756_757_702_708_722_728_732_738_742_748_752_758_703_723_733_743_753(2F7.0)(/, '#', 79('='), /, '>>> ', 'The Following Improvement and Query ALERTS were generated ', '- (', A, '-Mode) <<<', /, '#', 79('='))(5X, 'Format: alert-number_ALERT_alert-type_alert-level', ' text', /)(/, '#', 79('='), /, '!! Congratulations !! :', 1X, 'No (A,B,C) ALERT Conditions were Detected')(/, 15X, 'ALERT_Level and ALERT_Type Summary', /, 15X, 34('='))(I3, ' ALERT_Level_', A)(I3, 1X, 'ALERT_Type_', I1, 1X, A)(/, I4, 1X, 'Missing Experimental Info Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Experimental Data Related Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Structural Model Related Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /, I4, 1X, 'Unresolved or to be Checked Issue(s)', 1X, '(Out of', I4, 1X, 'Tests) -', I5, ' % Satisfied', /)('Entry ', A, ' - ', I3, 'A,', I3, 'B,', I3, 'C-Alerts', A)(19X, 'Entry #', I3, ' - ', I3, 'A,', I3, 'B,', I3, 'C,', I3, 'G-Alerts, BP ', A, ' =', F7.4)(/, 24X, 'etc.. (', I5, ' Entries Total)')(/, 'Explanation and Advice for the Reported ALERTS', /, 80('='), /)('_00', I1)('_0' , I2)('_' , I3)(80('='), /, 'ALERT', A, ' Type_', I1, 1X, A, /, 80('='), /)B@F?OGB?B}B#tIo:/}?y@('_',I3.3,I2,2F10.2,3A)2F10.2I10 ? gC6Ageom geomNmixed mixed]constr constr}T(V_a^`b$ed><?B#tI=?>?X94zD̽ ף;o;o)\=@@?b?Hz?L=B?? A.lis.ins('P R O G R A M H E L E N A F O R T H E ', 'H A N D L I N G O F C A D 4 - O U T P U T : V E R S I', ' O N = ', A, /, 120('='), //)(/, 'HELENA - Version:', A, ' - for default run (= CALC SHELX)',/)H.E.L.E.N.AH E L E N Aff@Version - A.L.Spek, Utrecht UniversityINSTRUCTIONS + SUB-KEYWORDS (# = DEFAULT)CALC - TO EXECUTE THE CALCULATION - #SHELX - INPUT FILE FOR SHELX (TYPE=4) - ABSPSI - ABSOLUTE PSI - VALUES - #LSR - NORMAL BACKGROUND PROCEDURE - MSM - SPECIAL BACKGROUND PROCEDURE - MSA - SPECIAL BKG PROC. (ADD B+ TO ISC) - SUB - SKIP REFLECTIONS WITH UNUSUAL BG,BL - AVE - AVERAGE BACKGROUND SCALINGMONOCHR - SET MONOCHROMATOR TYPE - BETA - BETA-FILTER - PERP - MONOCHROMATOR PERPENDICULAR - PARAL - MONOCHROTOR PARALLELSCALE - SCALING FUNCTION - DEGREE [ value ] - NONE - SCALE = 1.0Data Read From: MONBETALSRMSMMSAAVESUB('*EXCLUDE - EXCLUDES SPECIFIED REF.REFL NRS'//)STOPSCALEDEGREENONERRINEX(':: Instruction Ignored', /, A, /).rap.psi(/, '>> SHELX(L) - HKLF 4 FILE Will be Produced', /)(':: SHELX-HKL on: ', A, '.hkl', /, ':: SHELX-PSI on: ', A, '.psi')(/, 80('='), /, ':: List Output on: ', A, '.lis', /, ':: EPS Output on: ', A, '.lps')(/, 80('='), /, ':: List Output on: ', A, '.lis')(':: Cannot Open Unit:', I5)(':: ABSPSI-HKL on: ', A, '.rap')@@@? Bg5?B>L@@@AA A0A@APA`ApAAAAAAAAA(/, '>>>> SCF = 1.00 <<<< ', /) ?B('L A T T I C E G E O M E T R Y D O C U M E N T O F :' , 5X, A, /, 65('=')//25X, 'MATRIX NR:', I2, /, 25X, 12('=')//)(4X, 'RECIPROCAL AXES MATRIX', 12X,'DIRECT AXES MATRIX'/ , 2(30('-'), 5X)/3(3F10.6, 3X, 3F11.5/))(4X, 'RECIPROCAL METRICAL TENSOR', 9X, 'DIRECT METRICAL', ' TENSOR', /, 2(30('-'), 5X), /, 3(3F10.6, 3X, 3F11.5/))(21X, 'NIGGLI VALUES ', /, 21X, '-------------'/, 2X, 'A.A = ', F9.4, ' B.B = ', F9.4, ' C.C = ', F9.4/2X, 'B.C = ', F9.4, ' A.C = ', F9.4, ' A.B = ', F9.4/)(//, 22X, 'CELL PARAMETERS'/, 22X, 15('-')//'A = ', F9.4, '(', F6.4, ')', 7X, 'A(STAR) = ', F8.5, '(', F7.5, ')', /, 'B = ', F9.4, '(', F6.4, ')', 7X, 'B(STAR', ') = ', F8.5, '(', F7.5, ')'/'C = ', F9.4, '(', F6.4, ')', 7X, 'C(STAR) = ', F8.5, '(', F7.5, ')'/ 'ALPHA = ', F9.2, '(', F6.2, ')', 7X, 'ALPHA(STAR) = ', F8.2, '(', F7.2, ')'/'BETA = ', F9.2, '(', F6.2, ')', 7X, 'BETA(STAR) = ', F8.2, '(', F7.2, ')'/'GAMMA = ', F9.2, '(', F6.2, ')', 7X, 'GAMMA(STAR) = ', F8.2, '(', F7.2, ')', /, 'V = ', F9.1, '(', F6.1, ')', 7X, 'V(STAR', ') = ', F8.5, '(', F7.5, ')')(//, 'CELL : ', 3F10.4, 3F10.3/'CESD : ', 3F10.4, 3F10.3)(I5, 2X, 9F10.6, F10.2)?]v]]]]]]]]]]('D A T A R E D U C T I O N D O C U M E N T F O R ' , ':', 5X, A, /, 65('='), //)('MINIMUM AND MAXIMUM OF APPLIED SCF.', 12('.'), 2F9.3, /, 'DEGREE OF POLYNOMIAL THROUGH REF.R.', 21('.'), I9)('THETA MIN / THETA MAX (DEG) (ACTUAL VALUES)', 4('.'), 2F9.2,/,'1/LP MIN / 1/LP MAX', 26('.'), 2F9.2/'HMIN , HMAX ', ' (ACTUAL)', 26('.'), 2I9/'KMIN , KMAX (ACTUAL)', 26('.'), 2I9/'LMIN , LMAX (ACTUAL)', 26('.'), 2I9)( 'TOTAL NUMBER OF MEASURED REFLECTIONS', 22('.'), I7, 4X, A, / 'TOTAL NUMBER OF NORMAL REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF MEASURED REFF. REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF TOO WEAK REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF STRONG REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF TOO STRONG REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF SIGN. DEV. REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF FILTER REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF IMPOSSIBLE REFLECTIONS', 22('.'), I7, 4X, A, / 'NUMBER OF NEG. RESCANNED REFLECTIONS', 22('.'), I7, 4X, A)('NUMBER OF SKIPPED REFLECTIONS', 22('.'), I7)('AVERAGE SCAN SPEED NPI', 36('.'), F7.1)('SUM(SIGMA)/SUM(INTENSITY) RATIO', 27('.'), F7.4)(//, 'MSM-Peak/Background option applied')(//, 'MSA-Peak/Background option applied')(65('='), /, 'D A T A C O L L E C T I O N ', 'D O C U M E N T F O R :', 5X, A, /, 65('='), /, A, ' SET:', I3, 7X, 'ANALYSIS DATE: ', A, ' TIME: ', A, 22X, 'R E F D U M P L I S T', /, 65('-'), 22X, 22('='), /)('COLLECTION DATE', 43('.'), 1X, A, 4X, A, /, 'DIFFRACTOMETER AND TEMPERATURE', 23('.'), 'CAD4', 5X, A3, 4X, A, /, 'RADIATION AND FILTER', 33('.'), A4, 5X, A3, 4X, A, /, 'VOLTAGE AND CURRENT', 34('.'), A, 3X, A, 4X, A)('DETECTOR TO CRYSTAL DISTANCE (MM)', 25('.'), I7, 4X, A, /, 'VERTICAL APERTURE (MM)', 36('.'), F7.2, 4X, A, /, 'HORIZONTAL APERTURE (MM), A + B TAN( THETA)', 7('.'), F7.2, ',', F7.2, 4X, A, /, 'HORIZONTAL APERTURE LIMITS (MM)', 19('.'), F7.2, ',', F7.2, 4X, A, /, 'THETA MIN / THETA MAX ( DEG )', 21('.'), F7.2, ',', F7.2, 4X, A, /, 'OMEGA SCAN ANGLE (DEG), A + B TAN( THETA)', 7('.'), F7.2, ',', F7.2, 4X, A)('THETA/OMEGA MOVEMENT RATIO', 32('.'), I5, '/6',4X,A/ 'PRESCAN SPEED 20/N (DEG/MIN)', 30('.'), I7, 4X, A/, 'PRE- AND FINAL SCAN SIGMA(I)/I RATIO',14('.'), F7.2,',',F7.2,4X,A/,'FINAL SCAN TIME LIMIT (SEC.)', 30('.'), I7,4X,A/, 'NBALF,NFRIDL,NEQFL FLAGS',18('.'),I7,',',I7,',',I7,4X,A)('NUMBER OF LAST MEASURED REFLECTION ', 22('.'), I7, 4X, A)('HMIN , HMAX', 39('.'), I7, ',', I7, 20X, 'ORIENTATION MATRIX NR:', I3, /, 'KMIN , KMAX', 39('.'), I7, ',', I7, 20X, 25('='), /, 'LMIN , LMAX', 39('.'), I7, ',', I7, /, 'DATA COLLECTION TYPE', 38('.'), 1X, A, 6X, 'RECIPROCAL AXES MATRIX', 10X, 'DIRECT AXES MATRIX', /, 'PSI SCAN PARAMETERS(PSIST,DELPSI,NRPSI)', 3('.'), F7.2, ',', F7.2, ',', I7, 5X, 2(25('-'), 5X), /, 'HKL INCREMENT ORDER(FAST,MEDIUM,SLOW)', 21('.'), 4X, A4, 3F10.6, 2X, 3F10.5, /, 'STARTING VALUES OF H, K, L', 16('.'), I7, ',', I7, ',', I7, 1X, 3F10.6, 2X, 3F10.5, /, 'DATA COLLECTION METHOD', 36('.'), 1X, A, 1X, 3F10.6, 2X, 3F10.5, /, 'FLAT OR NEEDLE VECTOR(WHEN USED)', 10('.'), F7.3, ',', F7.3, ',', F7.3, /, 'NUMBER OF REFERENCE REFLECTIONS', 27('.'), I7, /, 'REF. REFLECTION MEASURED EVERY (SEC)', 22('.'), I7, /, 'SIGMA(I)/I RATIO FOR CONTROL REFL.', 24('.'), F7.3, /, 'MAX. DROP IN REF. REFL. INTENSITY', 25('.'), F7.2, /, 'ORIENTATION CONTROL EVERY N REFL.', 25('.'), I7, /, 'MAXIMUM ROTATION OF SCATT. VECTOR', 25('.'), F7.3)CAD0CAD1CAD2('WAVE LENGTH ALPHA1,ALPHA2 AND MEAN', 8('.'), 2(F7.5, ','), F7.5, /, 'MONOCHROMATOR PERF ( 0=NO, 1/ 2=YES )', 13('.'), ',', F7.2, I7, 5X, ' A = ', F8.4, '(', F6.4, ')', 4X, 'ALPHA =', F7.2, '(', F6.2, ')', /, 'FILTER FACTOR', 45('.'), F7.2, 5X, ' B = ', F8.4, '(', F6.4, ')', 4X, 'BETA =', F7.2, '(', F6.2, ')', /, 'DIFFR. CONSTANTS CAD, CON1 AND CON2', 7('.'), 2X, A, ' ,', F7.6, ',', F7.6, 5X, ' C = ', F8.4, '(', F6.4, ')', 4X, 'GAMMA =', F7.2, '(', F6.2, ')', /, 'TOTAL OF XRAY EXPOSURE TIME (HOUR)', 24('.'), F7.1, 5X, ' V = ', F8.1, '(', F6.1, ')')('R E F E R E N C E A N D S C A L I N G D A T A' , ' FOR: ', A, /, 65('='), //, 25X, 'DATCOL SET:', I3, /, 25X, 14('=')/)(/, 'POLYNOMIAL COEFFICIENTS FOR REFERENCE REFLECTION', 8('.'), 3I3)((14X, 'A(', I2, ')= ', F16.5, ',SIG(A(', I2, '))= ', F15.5))('FREQUENCY OF THIS REFERENCE REFLECTION', 18('.'), I9)('MEAN OF UNSCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'MEAN OF 1-SCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'MEAN OF RESCALED REFERENCE REFLECTION', 19('.'), F9.0, /, 11X, 'R.M.S. DEVIATION (PERCENT)', 19('.'), F9.2, /, 26X, 'CHI-SQUARED', 19('.'), F9.2, /, 'INSTABILITY CONSTANT P ', 33('.'), F9.4)$tI?(//, ':: STOP, THERE ARE MORE THAN', I4, ' SCALING GROUPS')(/, ':: EXIT - REASON : MORE THAN', I2, ' REFERENCE REFLECTIONS')(/, ':: N O D A T A O N F I L E C A D 4'/)(/, ':: MAXIMUM NUMBER OF REFL./SCGR:',I4,' EXCEEDED')(/, ':: STOP - PROBLEM WITH REFDUMP REFLECTIONS',/)(/, ':: STOP - INCOMPLETE REF. REFL. SET IN GROUP',I5,/)(':: Note: SCALING GROUP', I3,' Used for SCALING GROUP', I3)(I5, 3F10.2)(25('*'), ' REFLECTION H=0,K=0,L=0 DELETED ', 25('*'))AHA33CffF9A8A(' H K L CODE FL S O SCF 1/T 1/LP NPI BL ISC', 3X, 'BR THETA PHIK KAPPA OMK WIDTH XRAYT I(NET) SIG(I) ' , 'I/S(I) PSI NREFL'/)(3I3, 1X, A, 2I1, 2I2, 3F5.2, I3, I5, I7, I5, F6.2, 3F7.2, F5.2, I7, I9, I6, F7.1, F7.2, I6)(3I4, 2I8, I4, 6F8.5)(3I4, 2I8, F9.3)?aE@@?@@B AA33CA=@F L #<B@ӛ>34C4<(1X, I2, A)(2X, I2, A)(2X, 3I3, A)(I6, 3I5, 1X, A, F7.0, I4, I6, I7, I6)(':: WARNING: DISCONTINUITY AT REFLECTION NR:',I6,/)(I6, F8.3, 3F9.3, F7.3, I7, I3)(':: DATA FOR REFLECTION ',I5,' INCOMPLETE AND SKIPPED'/)('Reference reflection missing at reflection', I6,/,'Zero weight reflection substituted for r.r.',I3)(':: DATA SET NR.', I3, ' DOES NOT CONTAIN NORMAL', ' REFLECTIONS'/)(6X, A)(I6, A, I4, F4.1, F4.1, F4.1)DATCOLDATCONZR (2F6.2, 4F5.2, I2, 2F6.3, I2, I4, 3I2)(I2, 1X, A, I5, F7.2, F7.2, 3(F10.6))AZIMUT(1X, A, 2X, A, I5, 9I5)(I7, F7.3, F6.3, I5, F6.3, F10.7, F10.7, I7)(2(2X, 3F9.6))(19X, 'REORIENTATION MATRIX SKIPPED')(/, 'Fatal Error in CAD4-data : Offending Line =', I6, /)?aE?@@B@@ @ŧ6=HELENA.... ,SET NR :PERCENTHOURS XRAY EXP. TIME('Scale Degree =', I3)@333@?L>?@0A@@33@?333B@****EPS Q B(A, $)ROT('Job too large for COEFF array. ',I6,' needed ')(/, 20X, 'Origin and Map Corners')('Origin', 11X, 3F9.5, 6X, '0', 4X, '0')('UpperLeftCorner ', 3F9.5, 2X, 2I5)('UpperRightCorner ', 3F9.5, 2X, 2I5)('LowerRightCorner ', 3F9.5, 2X, 2I5)('LowerLeftCorner ', 3F9.5, 2X, 2I5)('BLOCK', /, I8)(F15.8)('LIST5', 2(/, I8))(A, A, 13(/, F15.8)).fou &Next section (Up/Down/Quit/+,-dist).fou('INFO DOWN, ACROSS AND SECTION', /, 'TRAN')('CELL', 6(/, F15.8))('L14', 12(/, F15.8))('SIZE', 3(/, I8))? A<@?75HC #<.^U^^!^^s^s^^n^R^C^^^(/, 'NVD too Small in PLA251', /)@B??@@B('W: NAT .GT. NCT8')(/, 'Density values in the map range from', F7.2, ' to ', F7.2, ' eA-3', /, 'New Interval[', F5.2, '] Contour Levels ', $)CONTAng('Plane:', F8.4, 'x', F8.4, 'y', F8.4, 'z =', F8.4, 4X, 'Cont-Lev(eA-3):', 3F6.2) Fo-Map 2Fo-FcDif-MapSQZ-MapPAT-Map('Tol =', F5.1, ' Ang', 13X, 'Step =', F8.4, ' Ang', 2X, 'Resolution', F5.1, ' Deg.', 2x, 'Omit', I2, '*SigI')R1 =(F5.3)wR2 =S =('PROBLEM WITH Q8 IN PLA252')@?B #<Ga?`@?33s?L>? @9@Y@>?> @A%_g%_%_%_%_%_CONCPSD DI DOWEXIFO FS LISPLAPLOPT QUISCASQ U UP ABBIPETN('CPS', 2F10.3)@@@B???@@@@HBNT Out-of-Range-PROBLEM?<'7@@@?@@? -a1 a1 > a1.loga1.lsta1.log++++PLAEXEshelxlSHLEXExlshelxtSHTEXExtpovrayPOVEXErasmolRASEXEcqbatchQUESTEXEfirefoxNETEXECHECKDEFcheck.def#=========curlCURLEXExraysoft/update_history_platon.htmlcurl.htmlxraysoft/update_history_platon.html -m 3 -o curl.html?Octahedral Tetrahedral(/, 'Polyhedral Volume', F7.3, ' Ang**3')(/, A, ' Volume', F7.3, ' Ang**3, Quadratic Elongation', F7.3, ', Angle Variance', F7.2, ' Deg**2', ' [K.Robinson +, Science 1971,172,567-570]')('Volume', 14X, F7.3, ' Ang**3')('Quadratic Elongation', F7.3)('Angle Variance', 6X, F7.2, ' Deg**2')@? #;@@oo:?.eBREDUCOMPAREFILE(3F4.0, 2F8.0)?B(//, ':: ALIASES substituted for ATOM labels that', ' are unsuitable for PLATON/CheckCIF', /, 78('='))(':: ', A, ' ======> ', A, 2X, 'No BackSubstitution')(I4, '.', I2.2)o:?zD #< AB:@'7Axis Strain Unit Strain (* 1000000) Angle With +A +B +Cx//a, z//c*, z//y^x (Dunitz p237)z//c, x//a*, y//z^x (Hazen & Finger, Comp.Cryst.Chem.)Strain Analysis33s@('Titl: ', A, /, 'Cell Parameters - Orth: ', A, /, 78('='))('At', I6, 'C:', 6(F11.5))Cell Parameters - Orth: (11X, 6(2X, '(', F7.5, ')'))(/, 'Orth.', I9, 'C', 19X, I4, 'C', 14X, 'Asymmetric Tensor * 10^6', /, 78('='), 3(/, '(', 3F7.3, ') (', 3F7.3, ') (', 3F9.2, ')'))(/, 'Angles Between XYZ and ABC Systems', 5X, A, 'Strain Tensor * 10^6 Based on XYZ')Unit (77('='), /, 9X, '+A', 7X, '+B', 7X, '+C')(A, 1X, 3F9.2, 10X, '(', 3F9.2, ')')(A, 1X, 3F9.2, 10X, '(', 3F9.4, ')')(/, 'Strain Ellipsoid (Strain values multiplied by 10^6)', /, 51('='), /, 'Axis', 6X, 'Strain', 2X, 'Unit Strain', 4X, 'Angle With', 6X, 'Rho', 4X, 'Phi', 1X, 'Proj.X Proj.Y Hemi', /, 78('='), /, 31X, '+X', 4X, '+Y', 4X, '+Z')(2X, I1, F13.2, F11.4, 3F6.1, 2X, F5.1, F7.1, 2F7.1, 4X, A)(/, 'Crystallographic Axes', /, 78('='))(A, '-Axis', 20X, 3F6.1, F7.1, F7.1, 2F7.1, 4X, A)(/, A, /, 78('='), /, A)(2X, I1, F13.2, F13.4, 3(F11.2))(6X, '(', F9.2, ') (', F9.4, ')', 3(4X, '(', F5.2, ')'))(/, 'Volume * 1000000', 1X, F10.2, '(', F10.2, ')', /, '(Unit Vol)', 7X, F10.4, '(', F10.4, ')', /)('Explanation of the Printout', //, 'See:', /, 'Y.Ohashi & C.W. Burnham (1973). Amer. Mineralogist, 58, 843-849'/'R.M. Hazen & L.W. Finger (1982). Comparative Crystal Chemistry,'/'Wiley & Sons, Chapter #5.', /, '**************************************************************'//'1. ABC and XYZ coordinate systems:', /, ' Direction of principle axis of strain ellipsoid is given in',/' terms of two coordinate systems. A,B and C are the', / ' crystallographic axes and can be oblique. X,Y and Z are', /, ' orthogonal axes set up in the program. angular relations,', /,' between ABC and XYZ systems are printed.', //, '2. Dimensions of strain and unit strain:', /, ' Strain is dimensionless (change in length original length),',/' and unit strain is (strain per unit change of temperature', /,' or composition)', //, '3. Polar coordinates and stereographic projection coordinates:',/' System XYZ is used for stereo projection axes with Z', /, ' being the azimuthal axis.', /, ' RHO is an azimuthal angle and PHI is a longitudinal angle,', /' Thus X(RHO=90, PHI=0), Y(RHO=90, PHI=90) and Z(RHO=0).', /, ' Proj.X and Proj.Y are projected components on a stereo-', /, ' graphic projection plane and scaled as RADIUS=100.', /, ' + and - denote upper and lower hemispheres respectively.', //,' To obtain stereographic projection of principle axes and', /, ' also of crystallographic axes, plot Proj.X and Proj.Y on', /, ' graph paper and draw a circle with radius 100.')ff?33??@@?$tI4CB@.=??fcf.fcf.FCFHKL.HKLDASHNODASHLDASH(/, ':: ', A, 6F10.5, /, 10X, 6F10.5)(/, ':: Max(TPRIM - TDIFF) and Default:', 2F10.3, /, ':: Max(THobs - THcal) and Default:', 2F10.3, /)(/, ':: Bad Direction Cosines:', 4F9.4, ' for:', /, A, //, ':: Check Cell Dimensions/Transformation and Wavelength !!', //, ':: The First number [i.e. dot product H.P (reversed)] and', /, ':: The Second number [i.e. dot product H.S] should be equal',/, ':: The Third number [i.e. Theta(Calc)from Dir.Cos.] and', /, ':: The Fourth number [i.e. Theta(obs) from Cell Dimensions]',/, ':: should be equal within error',//, ':: Check may be overruled with NOCHECK option (DANGEROUS)', //).ome_p.spfUNDEFINED.que.par.pdb_sqd.sqz.dif` ``ua`ua`.`!````uaaaneutSYNC('SAVE 3', /, 'T1 *', A, 'CELL ', A, 3F9.3, 3F7.2, F6.3)('QUESTION T1')No SPGR info Given ...('QUESTION T1', $)(' .OR. T', I1, $) -j cqbatch -rerun -export cifcqbatch.cif_cq.cifdata_CSD_CIFNumber of Hits = cqbatch.cqs_cq.eld_cq.liszD??valid.chktm/sg/valid/valid.chkVALIDATIONVALIDATION REPORT FOR CURRENT CIFALERTLevel_ALevel_BLevel_C??>@>(I2.2)021003PLAHTMhttp://platon/file:pl.htmlsh -c "rm nsk.x 2> /dev/null" -remote "openURL()" 2> nsk.xsh -c ' ' nsk.x(/, '(Startup) Browser', /) & `@ ASTY(/, ':: ** .sty Style Files and Extension Allowed Only ', ' with -Y Option.' /)(//, 'End of STRUCTURE TIDY Routine', /)_stidy.spfStucture Tidy33@STR-TIDY('Structure Tidy: Standardisation of Inorganic Crystal', ' Structure Data', /, 80('='), /, 'References: ', 'E.Parthe & L.M.Gelato (1984). Acta Cryst., A40, 169-183.', /, 12X, 'L.M.Gelato & E.Parthe (1987). J. Appl. Cryst. 20, 139-143.' , /, 12X, 'S-Z.Hu & E.Parthe (2004). Chinese J. Struct. Chem. ' , '23, 1150-1160.', /)('Input Data for :', A, /, 'Space Group Symbol : ', 16A)(42('-'), /, 'Standardization with imposed unit cell', /, 42('-'))('OTHER Standardization with Non-Standard Cell:')('DATA', 3X, A)abc('Cell Parameters : ', 3F9.5, 3F8.3)(/, 'ERROR in SPACE GROUP ROUTINE', /)('Origin shift due to change of setting : ', A)('Rhombohedral cell with a = ', F8.4,' alpha = ', F8.4)a-b,b-c,a+b+c('Transformed to hexagonal cell : a =', F9.4, ' c =', F9.4)('Transformed to setting ', I3, 2X, A, '.')('In order to Obtain Obtuse Angle beta, Transform Axes', ' by -a,-b,c', /, ' new beta =', F9.3)('Parameters DO not Define Valid Cell ')('REMARK Niggli-reduced cell')('Total transformation = ', A, /)(/, 'Reduced form', I3, ' , which means metrically ', A, /, ' Transformation matrix to a conventional basis is', ' given in', /, ' International Tables for Crystallography', ' Vol.A, Table 9.3.1 (page 742)', /)('WARNING : Axes a and b of reduced cell are very', ' similar.'/)('WARNING : Axes b and c of reduced cell are very', ' similar.'/)('WARNING : Axes a and c of reduced cell are very', ' similar.'/)('Extra origin shift due to cell reduction : ', A, /)('Extra origin shift due to interchange of axes : ', A, /)(/, 'Origin shift of ', A14, ' is applied in order to', ' have', /, ' the symmetry centre at the origin.', /)('General Position ', I3, A1)('More than', I4, ' different elements in structure,', /, ' giving wrong Pearson code and displacements in output.')('Too many atoms in input; the arrays are limited to', I4, ' atoms.')(A , A50)('Special Read (Check ! )', 2A)('Polar group; Imposed origin : ', 3F9.5)(A, /, 17('-'))('DIMENSION of XPOL is too small')(/, 'Coordinates of Atoms for Finding Origin : ', /, 41('='))(4(I4, 3F9.5, 3X))(//, 'Origin Shift for Setting ', A, 3F9.5, /)(/, 'Origin Shift #', I2, 5X, '(', 3F9.5, ')')(/, 12('='), /, 'Atom ', A2, 1X, A4, /, 12('='))('No permitted choice of coordinate triplet.')x,-y,-zy,x,-z(//, 'ERROR in MAIN while writing on unit LU61')(/, ':: Input Error in .sty File.', /)??@B?г??84C$]? ף;X?>?r?(A1)('Input of monoclinic space group with all angles = 90 ', ' may lead to difficulties.', /, ' The program assumes b-axis', ' unique. If different setting,'/ ' rerun program with monoclinic angle=90.0001')('Complete Symbol for Space Group Setting : ', 16A1)('REMARK Transformed from setting ', A)('WARNING : The origin should be at 2 1 21;', /, ' if the origin is at 1 2 21, substract 1/4 from z-coordinates.')('WARNING : The origin should be at 21 2 1;', /, ' if the origin is at 21 1 2, substract 1/4 from x-coordinates.')('WARNING : The origin should be at 1 21 1;', /, ' if the origin is at 2 21 1, substract 1/4 from y-coordinates.')('Number in IT :', I4)BaףaCaaaaaaͨaa&aߨaa*a('too many atoms for Niggli option; stop job')(//, 'Atoms in asymmetric unit of new space group :')(A2, A4, 5X, 3F9.5)P -1P 1(/, 'Niggli reduced cell option; new space group:', I2, 5X, A, /)('More than ', I3,' different elements in structure,', /, ' giving wrong Pearson code and displacements in output.')7??(/, 'Coordinate Data Input:', /, 80('='), /, 'Atom identification (1 or 2 letters and as option', ' a number),', /, 'the 3 coordinates (fractions are allowed)', ' and the occupation factor (if < 1).', /, 'One record for each atom site in the assymmetric unit.', /, 'For recognition of special positions, non-rational numbers', ' should', /, 'be given with at least 5 decimals, or as', ' fractions. The order', /, 'in which the sites of different', ' elements are entered determines', /, 'the indenting in the', ' final atom site list. Coordinates for mixed', /, 'sites', ' should be entered only once, with a dummy element name.', /, 'The program will THEN ask you to define the actual', ' occupation.')(70A)DEFI('Error, no element name; Write this line again', /, 70A)('Items should by separated by at least one blank.', ' Write this line again')En(80('='))(' ', 2A, 2X, '0 0 0')('Input : ', 2A, 2X, 30A1, 5X, A)(F5.1)('WARNING : Error in reading occupation factor', A, ' we take value F=1')(' Unrecognized number in SUBROUTINE PLA304 : ', A1, 2X, 30A1)(F10.5)('Changed: ', A, A4, 1X, 3F9.5, 5X, A5, /)?7?o:l('Element ', A2, ' is not in list of first ', I2, /' elements so it will not have the correct indentation.')(F8.5)(F4.3)('ATOM', 3X, A, I3, '(', A, ')', 2X, 3A, 1X, A, 13X, A)(5X, A, I3, '(', A, ')', 1X, 3A, 1X, A, 20X, 2A)(/, 'Wyckoff sequence : ', 108a1)('SPCGRP (', I3, ') ', A, ' - ', 47A1)('SPCGRP', 27x, 47A1)a,b,cx,y,zOrigin origin 0(F6.5)('TRANS ', 2A)(/, 'Volume of Unit Cell : ', F10.4)('Ratio volume Niggli-reduced cell/original cell : ',f5.2)('CG', F8.4)8A>&b"bI#b#b#b#bl$b$b%b_%bn%b}%b%b%b%b%b &bX&b&b&b&bb,c,ac,a,ba,-c,bb,-a,cc,-b,a-b,a,b+c-b-c,a,c-c,b,a+c-a-c,b,a-a,c,a+b-a-b,c,b-c,-a,b+c-b-c,-a,b-a,-b,a+c-a-c,-b,c-b,-c,a+b-a-b,-c,ab,-a,c-bb-c,-a,cc,-b,a-cc-a,-b,aa,-c,b-aa-b,-c,bc,a,b-cc-b,a,ba,b,c-aa-c,b,cb,c,a-bb-a,c,a('Transformation of axes into standard setting ', A, ' : ', A, /, 'New axes :', 3F8.4, 5X, 'beta=', F6.2)('Division by 0; no transformation performed.')BGb(bG(b(b(b )bK)b*b5,b-b/b0b2b*3bN4bk5b6b7b8b":bt;bbc?b@bAbCb"DbKEbtFb(/, 'WARNING : axes a & b are very similar:', 2F10.4)(/, 'WARNING : axes b & c are very similar:', 2F10.4)b,a,-c-c,b,a('Axes are changed to ', A6, 6x,'new axes: ', 3F9.4)?8L= A('WARNING : array size too small in routine for PLA310', /, 'cell needed are : ', 2I4)('WARNING : cell has not been reduced due to too ', ' small array size.')('No cell reduction found ')(/, 'New a = ', I2, ' *', F8.4, ' +', I2, ' *', F8.4, ' = ', F8.4)('New c = ', I2, ' *', F8.4, ' +', I2, ' *', F8.4, ' = ', F8.4)('New angle beta = ', f8.4)('Transformation of Axes due to Cell Reduction : ', A47)('Total transformation of axes : ', A)('Cell parameters after reduction :', /, 6F9.4)?>4CB(//, 'Transformation matrix for Niggli cell : ', /, (' ', 3F4.1))(//, 'Cell parameters after reduction :', /, 6F10.4)('No cell reduction; keep original cell parameters :', /, 6F10.4), CG=gaGamma=SPCGRPPCODE(A, ' - ', A, 1X, A)(19X, A9)(73('-'))DATAOTHEDEFOTHER... (Etc. - See Listing) ... ?ff>>8('Take setting with origin in centre of symmetry')('Take Reset Niggli Reduced Cell with a < c.')(/, 'No cell reduction possible.')(/, 'WARNING : a & c are very similar.', /)('Axial Order : a < b < c')(' a < b')(' a < b , for ba-c origin shift of 0 0 1/4 after', ' permutation'/)(' a < b < c, for ba-c , a-cb , -cba'/' origin shift of', ' 1/4 1/4 1/4 after permutation of axes', /)(' a < b , for ba-c origin shift of 1/4 1/4 1/4', /)(' a < b , for ba-c origin shift of 1/4 1/4 0', /)(' a < b < c , for ba-c , a-cb , -cba'/' origin shift ', 'of resp. 1/4 1/4 0 , 1/4 0 1/4 , 0 1/4 1/4 after permutation'/)(' a < b < c only if possible by cyclic permutation; ', 'otherwise a < b'/)('Take Niggli reduced cell with a < b < c.')('a & c should be shortest translation vectors possible.')(55('-'), /, 'WARNING : slightly different cell parameters may give', /, 'a different BEST cell.', /, 55('-'))(55('-'), /, 'WARNING : the found "best" cell is very near a border line.'/ 'A slight difference in c/a or beta may give a different'/ 'BEST cell.'/ 55('-'))(55('-'), /, 'WARNING : c/a value near to 1. Slightly different cell'/ 'parameters may give a different BEST cell.'/ 55('-'))(55('-'), /, 'WARNING : beta near to 90 deg. A slight difference'/ 'in beta may give a different BEST cell.'/ 55('-'))??o:I@4C # #@?> ?L>ڬ*?h*>&SU?>`?('Trouble in Finding Special Position for ', 3F9.5)('Exclude: ',I2, 5X, 3F9.5)('Exclude Atom ', 3F8.5, ' : not Lowest Wyckoff Letter')(/, 'Permitted Positions', 3X, 'x', 8X, 'y', 8X, 'z', 12X, 'D', /, 80('='))(/, 'We Exclude', I3, 3X, 3F9.5, ': Polar Coordinate(s) not = 0', /)(6X, I5, 5X, 3F9.5, 5X, F8.4, 8X, I3, '(', A1, ')')('No permitted choice of coordinate triplet')('ERROR : more than 8 possibilities for equal "distance"', '(subroutine PLA326)')('SUBROUTINE PLA326: all coordinates equal: IMPOSSIBLE')(/, 'Several Choices give same Minimum "Distance"', F8.4)(I3, 3F9.5)(/, 'Chosen :', I3, 5X, 3F9.5, 5X, F8.4, 8X, I3, '(', A1, ')')o:BB(/, 'Create .fcf from SHELXL .ins & .hkl.', /)Substituted SHELXL Instruction:LIST 4Substituted SHELXL Instruction:LIST 4BLOCInserted SHELXL Instruction:BLOC_sx_sx.fcf_sx.cif_sx.res_sx.lst?(/, 20X, 36('='), /, 20X, '=== SPACE GROUP EXERCISE PROGRAM ===', /, 20X, 36('='), //, 20X, 'TYPE FOR HELP OR INSTRUCTION', /)(/,'>>',$)INFO(A, /, 12F5.0)SITE('site: ', A, I10, ' mult ', F10.4, ' pos:', 3F8.4)TRNSDMATGSNR(4F10.2)MULTINVT(I4, 3(F8.4), 2X, A)(I5, 6X, F10.0, 3(7X, F10.0))VECTRLSTRTM(2X, 3F10.0, F10.5)('SYMM NR', I4, ' UNIT TRANSL.', 3F5.0)? A?_sol.res_res.res_res.new_flp.resSTRUMENUFlipper Menu - Current SettingsY?('NTRY - Number of Trials ', I10)('NLOOP - Maximum Number of Flips ', I10)('NSOLVE - Maximum Number of Solutions', I10)('DELTA - Flip Factor Delta ', F10.3)('PERC - Phase Shift Percentage ', F10.3)('UISO - Normalizing Uiso ', F10.3)('Enter New Parameter Data Values, Continue or END')UISONLOOPNTRYNSOLVEDELTAPERC_xor.hkl('Charge Flipping Ab Initio Structure Solution')Click on Window to STOP Loops ?ff?R-ValueLog(N)-IterationExperimental !ff@('Delta =', F7.3, ', Perc =', F5.1, ', UISO =', F6.3, ', RFLMX =', F5.2, ', REXMX =', F5.2)Spgr Rexor Frq Nsl Try('Number of Trials ....... =', I6, /, 'Max Number of Flips .... =', 4I6, /, 'Max Mumber of Solutions =', I6, /, 'Flip Factor Delta ...... =', F6.3, /, 'Phase Shift Percentage . =', F6.1, /, 'Normalizing U .......... =', F6.2, /)satom.def -r +0pluton.log _res.pjn_xor.ins_xor.bin_ads.eld_ads.ins_ads.lissatom.spf?L=Bu=?@@?̌?L?\>@ ף=ff@>@33>('FFT grid =', 3I5, /)('try Loop( max) Delta Phi Rho(min) Rho(max) F000 ', ' R(F) DeltaR Npk Rexor Nat Spgr') ף>1@@333?L>>?@CONVFACT 90(I3, I5, '(', I5, ')', F6.3, A, 2F9.3, I5, F6.3, F7.3) -N +0addsym.log _ads.res -E +0exor.log _xor_logRVAL=_xor.resFVAR(F6.3, 3I4)ffA?`A?>>L?=333?33> ף; #<@RefinemenT_shx.ins_shx.hkl_shx_shx.res -D -R -f _shx.new_shx.cif('ANIS', I5)(A,I1,4X,I3,3F10.3,' 11',F10.4,' ! ',F12.2)('TITL F', I2.2, I3.3, ' R =', F5.2)('CELL ', F9.5, 3F10.4, 3F10.3)('ZERR 1 ', 3F10.4, 3F10.3)('LATT ', I5)('FVAR 1.0')('HKLF 4', /, 'END')XOXO ZROT 90('OMIT OUTSIDE', 6F6.3) #G?YOYO ZROT 90ZOZO ZROT 90('JOIN RADII UNIQUE', /, 'SET IPR 231 1', /, 'VIEW ', A, /, 'UNITCELL', /, 'STRAW', /, 'BOX OFF', /, 'PACK RANGE -0.5 1.5 -0.5 1.5 -0.5 1.5', /, 'PLOT')?L=DiffFour('Analysis of the (Final) Difference Fourier Map', /, 80('='))(':: FFT-grid:', 11X, 3I5)(/, ':: Fo-scale = ', E12.6, /, ':: # Selected Refl.=', I6, ', with Fo > ', I2, ' * sig(Fo)', /)('PeaksCloseToAtoms: Rho(min) =', F10.2, ', Rho(max) =', F10.2, ', RhoCutOff =', F6.2)@@@8('Density ', A, ' within', F5.1, ' Angstrom from Atoms', ' (CutOff level =', F9.2, ' eA-3)', /, 79('='), /, 'Atom', 3X, 4(3X, '# e/A^3 Ang '), /, 79('='))(A, 4(I4, A, F6.2, ':'))=?(/, 'Section 10:', /, 79('='), /, 'Analysis of Difference Map Grid Point Density. - (MIN =', F6.2, ', MAX = ', F6.2, ')', /, 79('='), /, ' eA-3 Frequency Plot Sqrt(Frequency) - Average =', F7.3, ', Sigma =', F7.3, ' eA-3', /, 79('='), /, 31X, 'Note: F(obs) from FCF and F(calc) from CIF model')(F6.2, I10, 1X, A)A?L=pB=('Element: ', A, ', WaveLength:', F8.5, ', f'':', F10.4, ', f":', F10.4, ', Mu:', F10.1, A)('f'' and f" at Lambda =', F8.5, ' Ang.')('Mu-Values at Lambda =', F8.5, ' Ang.')fff?o x Anomalous DispersionMu-value versus Lambda9@f'f''?@@@?ff??BL>>]@?ff?=A>('K-edge: ',f8.1)('K: ',f8.1,' L1: ',f8.1)('K: ',f8.1,' L1: ',f8.1,' L2: ',f8.1)('Ka2:',f8.1)('K: ',f8.1,' L1: ',f8.1,' L2: ',f8.1,' L3: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1)('M1: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1,' Kb3:',f8.1)('M1: ',f8.1,' M2: ',f8.1)('Ka1:',f8.1,' Ka2:',f8.1,' Kb1:',f8.1,' Kb3:',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1,' M4: ',f8.1, ' Lb1:',f8.1)('M1: ',f8.1,' M2: ',f8.1,' M3: ',f8.1,' M4: ',f8.1, ' M5: ',f8.1)('Lb1:',f8.1,' La1:',f8.1)('Lb1:',f8.1,' Lb2:',f8.1,' Lb3:',f8.1,' Lb4:',f8.1, ' La1:',f8.1,' La2:',f9.1)('N1: ',f8.1,' N2: ',f8.1,' N3: ',f8.1,' N4: ',f8.1, ' N5: ',f8.1)('Lg1:',f8.1,' Lg3:',f8.1,' Li: ',f8.1,' Le: ',f8.1)(\B7@@@y&1?]wb 7ܘ@bBW"]x}??mR moB@L!uSUh ?@?4 ??KH9(/, ':: End Plot nr.', I3)(':: NO Coordinates given')304SIZTITCHA( 45X, ' RATIO', F6.3, ' TITL', F7.2, ' SIZE', F6.2, /, 45X, ' SCALE', F6.2, ' YLIM', F7.2, ' CHAR', F6.2)(':: PlotStep =', F4.2, ' cm., Number SubSteps =', I3)TYP(':: ', A, 'is NOT an Atom-type (Ignored)')REDGREBLUYELORAVIOBROMEWISHMAONBAOF(':: Overlap (OFF=0,BA=1,BB=2,ON=3)=', I2, ', Margin=', F5.2, ', Shadow = ', F5.2)RA(':: BOX ',A, ' SHRINKAGE FACTOR:', F6.2, ' AND WINDOW RATIO:', F7.3)(':: Transformation on Input Data: Det =', F6.3)(':: TRNS Instruction NOT ALLOWED here and IGNORED')(/, ':: Symmetry # :', I4, ' in TRNS (', F8.3, ') OUT OF RANGE (', I3, '(Ignored)')305306[HFIX mn[] or -1, AUTO, QUIT or END :(/, 'HFIX ', A, ' mn[',I3,'] or Q[uit] :', $)VIEW('HFIX', I3, 1X, A)(/, ':: ', A, ' instruction ignored', /)(/, ':: DATA will be SKIPPED until END-OF-SECTION')(':: Note: Max. Number of Residues in limited to 9',/)(':: JOIN Instruction Ignored')UNIQUNONE XBONDHBONDSXBONDS301SPOGLOBLASEGCROMERDOTNUCSHASTICOLNET(':: Instruction Error(', I4, ') - Ignored , (see HELP ALL)', A)REN(':: RESET executed in view of deleted atom(s)', ' or change of Element type')('CELL ', 3F10.4, 3F10.2, F12.2, A)BINTLINMOLMATSTA( ':: Data Set : ', A, ' loaded')POVPDB.ras('HEADER', 3X, A).povWhite Bronzergb <0.6,0.6,0.6>SummerSky LightGrayWhiteBlack Scarlet Silver('#include "shapes.inc"', /, '#include "metals.inc"', /, '#include "colors.inc"', /, 'global_settings {assumed_gamma 2.0}', /, 'camera { location < 0, 0, +15> up < 0, 1, 0>', ' right <', F8.4, ', 0, 0> look_at < 0, -0.25, 0>', ' angle 15 }', /, 'light_source { < -1, 2, +2 > color White }', /, 'light_source { < 0, 1, +8 > color White }', /, '#declare color_bond = ', A, ' ;', /, '#declare finish_all = finish { phong 0.8 }', /, '#declare color_H = ', A, ' ;', /, '#declare color_C = rgb < 0.3, 0.3, 0.3 > ;')('background { color ', A, ' }')Coral ('#declare color_', 2A, ' = ', A, ' ;')('union {' )(':: AEX:VIEW MIN')MI??@=@FzD> #<@ A@@@`Dsatomspf.new('CREATED BY PLATON ', /, 'STRAW COLOR')('LABEL')('VIEW UNIT XROT', F7.0, ' YROT', F7.0, ' ZROT', F7.0)('VIEW INVERT')('PLOT CAL')('PLOT DISPLAY')('LU1 OPEN ALREADY')(':: File ', A, ' NOT Available,', ' Interactive INPUT Assumed', /)(/, ':: Data from: ', A, /)(/, ':: Full Init - PLATON/PLUTON (', I8, ') - ', 'type HELP for information', /, 42X, ' or PLOT for default plot', //, ' ********************************************************',/ ' >> PLEASE type ''MENU OFF'' when you dont want the <<',/, ' >> MENU feature (X-window only!) <<',/, ' ********************************************************',/)(':: Partial Init')@@@P(//, ' NR NMOL ATNR LABEL XMOL', 9X, 'X', 9X, 'Y', 9X, 'Z', 9X, 'RAX'/)ARNE color_C color_('// ', A, /, 7X, 'sphere {', /, 15X, '< ', F9.4, ',', F9.4, ',', F9.4, ' >,', F5.2, /, 15X, 'texture { pigment { color ',A, '}', /, 15X, 'finish { finish_all } } }')('ATOM', 2X, I5, 1X, A, 4X, I5, 4X, 3F8.3, 2F6.2)P.L.U.T.O.NClick HERE to INTERRUPT PLOTTINGFreeze CROTX Rotation by pressing CTRL-CDEF-FILE ACTIVERES= +P +D +A0.3 +W+H+I.ras &?zG33>@8yD?33?333?@@@\$P(':: Inadequate number of text items on ATOM record', /, A)(':: Less than 3 numbers on ATOM record', ' (or unrecognized instruction)', /, ':: =>> ', A, /)U IJStop:: More that 16 atom types !!(':: ATOM label ', A, ' not acceptable')(':: (Dummy) Atom ', A, ' with zero population skipped')(':: ATOM ', A, ' eliminated. (within', F5.2,' Ang.', ' from ', A, ')')??@=? #=8o:zDBFULNOPNUM308?@fff?(':: Automatic NOMOVE set because of (partial) disorder')NOMOVTOL(':: Current JOIN RADII INTRA TOL /ATOM=', F5.2,' Ang.',/ ,' +(EARTH)ALKALI-NON-METAL) TOLE/BOND=', F5.2,' Ang.')EXPAN(':: User-Supplied Bonds only mode')(':: Problem/Error in JOIN - routine')DASH BONDS@?`DzG309(':: VIEW instruction NOT ALLOWED before', ' ATOM, CELL or ANGSTROM card')XRYRAL(':: ATOMS superimposed in this VIEW: VIEW MATRIX ', 'NOT changed')(':: Less than 9 numbers on MATRIX card')UN(':: Too few direction vector components')LI(':: Less than 2 ATOMS specified')(':: One or both ATOMS unacceptable')(':: VIEW instruction not recognized')(':: Less than 3 ATOMS specified')(':: One or more ATOM LABELS unacceptable')(':: Inadequate rotation data')(/,':: Abs(Determinant) .NE. 1.00', //, 10X, 'Matrix', /, 3(3F10.5,/))(':: Absolute Configuration changed !!')(/,':: ORIENTATION : VIEW UNIT XROT', I5, ' YROT', I5, ' ZROT', I5, 2X, A)(':: Equivalent with : VIEW DIR', 3F9.4, ' ZROT', F7.1, 2X, A)(':: Error in VIEW routine')(':: Old VIEW Matrix retained')?r??( ':: AEX:JOIN RADII UNIQUE EXPAND')( ':: AEX:JOIN RADII UNIQUE')('VIEW MIN')( ':: AEX:JOIN RADII')( ':: ', A, ' Excluded, DIST TO ', A, ' =', F7.2, ' Ang')105103102( ':: Maximum Residue Number(=', I2, ') reached.', ' (non-fatal)')( ':: Structure contains', I3, ' isolated residue(s)')(/':: Number of Unique Asymmetric Residue Units:', I5)(/':: Infinite Structure')= ?zG= A?? ף;ffF@?B DL=zDz@ `DHB? #<CHDHZOMOUTORI KAN NIET GOTO 20('// bond ', A, 1X, A, ' 1', /, 10X, 'cylinder { ', /, 15X, '<', F9.4, ',', F9.4, ',', F9.4, ' > , < ', F9.4, ',', F9.4, ',', F9.4, ' >,', /, F7.3, /, 15X, 'texture { pigment { color color_bond }', /, 15X, 'finish { finish_all } } }')('scale', F7.3, /, 'rotate y*180', /, 'translate y*-0.25', /, '}', /, '// End-of-Plot')@yD<F?@L=@@ #>yDzG@?B4C@p}?? Ao:@@8r?('Atom', 7X, 'X', 7X, 'Y', 7X, 'Z VDW', ' Cov Join Plot', 1X, 'Mul Incl Move Lab Res Nel HB')(//, A, /)(A, 5X, 3F7.3, 27X, A, 10X, 2A)(A, 3F7.3, 4F5.2, I4, A1, 2X, A, F8.3, A, 1X, A, A1, I4, I4, 1X, 2A)(3X, 'Nr NRES(I)',1X, 'Bonds(I-J)', 7X, '[ ARU(J) ]', 4X, 'Dist (A) Radius Lines Dash')(2I5, 4X, A, '--', A, ' [',F9.2,'] ', 2F9.3, I7, I5)('Bond(s)', 12X, 'Radius(Ang) Lines Dash')('Normal', 17X, F6.3, I7, I5)('Intermolecular', 6X, F9.3, I7, I5)('To ', A, 10X, F9.3, I7, I5)(A, '-- ', A, 3X, F9.3, I7, I5)('Note: Radii may be changed with RADII BONDS', ' instruction(s)')(//, 'VIEW ROTATION MATRIX XROT=', I5, 2X, 'YROT=', I5, 2X, 'ZROT=', I5, 2X, 'IDET=', I5, /, 3(/, 9X, 3F10.5, /), /)(/, 'STATUS REPORT - CONTENTS', // 'ATOMS-A :', I4, ' ATOMS-B:', I4, ' ATOMS-C :', I4, /, 13X, ' BONDS-B:', I4, ' BONDS-C :', I4, /, 'NR. RES.:', I4, ' MOL-A :', I4, ' MOL-B :', I4, /)(/, 'STATUS REPORT - STYLE', //, 'UNITCELL:', I4, ' STEREO :', I4, ' PERSPECT :', I4, ' SOLID :', I4, /, 'SHADE :', I4, ' V.D.W.R:', I4, ' LABELS :', I4, ' OVERL.OP.:', I4, /, 'AT.COLOR:', I4, ' DEF.COL:', I4, ' MOL LAB :', I4, /)(/, 'STATUS REPORT - PLOT', // 'SCALE CM/A ', F8.3/'SIZE-X/CM ', F8.2, ' SIZE-Y/CM ', F8.2, ' PERS.D. CM ', F8.1/'SHRINK PERC', F8.2, ' OVL. MARGIN', F8.2, ' LAB. SHIFT ', F8.2/'PLOT STEP ', F8.2, ' TRACE DEF ', F8.2, ' TAPER', 6X, F8.2,/)(20X, ' ATOM TYPES AND PARAMETERS')('( May be Changed with COLOR TYPE, BWC TYPE or ', 'RADII ATOMS instructions)')('===== COLOR TYPE atom-type col (atom-type col ...)')('col = BLACK(WHITE), RED, GREEN, BLUE, YELLOW', ' ORANGE, VIOLET, BROWN, NONE')('===== BWC TYPE atom-type bwc (atom-type bwc ...)')('bwc = CONTOUR, NET, SHADE, SEGMENT, DOTS, BLACK,', ' CROSS, PARALLEL, GLOBE,')(' MERIDIAN, HORIZONTAL, VERTICAL, MESH, DIAGONAL,', ' SLANT, TEXTILE, VOID')('Type Color BWC', 8X, 'Param vdW- COV- ', 'JOIN- PLOT-RAD (TOL =', F4.1, ' A/at)') MetalLanthanide Actinide Transition Alkali AlkaliEarthHalogen (2I3)(2X, 2A, 1X, A, 1X, A, A, F5.2, 3F7.2, 2X, A, 1X, A)('Atom MD R A M O M I D D B P P M H N D')(A, I3, 2I3, I2, 2I3, I2, I3, I2, I3, I3, 5I2)>zG?L???o:?L>>(':: ATOM Name/Type ERROR for: ', A)???zDo:zGyD(':: Residue number out of range')(':: ARU', F10.2, ' NOT Accepted (Check SYMM.Nr=', I3,')')(':: ARU', F10.2, ' NOT Accepted (Check RESD.Nr=', I3,')')(//, 'Asymmetric Residue Units :: UNIQUE =', I5, ', INTER =', I5, ', TOTAL =', I5, //, 'The first', I3, ' refer(s) to 1555.nn ARU''s, the', ' next ones to _a, _b etc', /)- (' #', 7X, 'ARU', 4X, 'ARUColor', 4X, 'ARUPattern ', 'BondColor', 2X, '#Lines', 3X, 'ResColor', 4X, 'ResPattrn')(I3, F12.2, 3(2X, A), I5, 2X, 2(2X, A))(I3, F12.1, 3(2X, A), I5, 2X, 2(2X, A))(/, '(Partially) ACTIVE Asymmetric Structure Units =', I5, /)(8F9.0)('Cannot exclude #', I3)`D? ף;o:?@ A?o: #<CC8B@?88@BODASTAP(':: Not enough storage, Request IGNORED',/)ATAUTCOVCPK(':: Atom Radii (RE)SET to ', F5.2, ' x Covalent Radii')(':: Atom Radii (RE)SET to van der Waals Radii')??zD(':: No CELL card given, Angstrom data assumed')(':: New Cell', 3F8.4, 3F7.2)?Q98311('Geom/Coord', 8X, '[ ARU ] Dist Angle(s)')(A, ' - ', A, ' [', F9.2, '] =', F6.3, 8F5.0)(3(A, 1X), ' =', F8.3, A)(4(A, 1X), ' =', F8.2, A)(5(A, 1X), ' =', F8.2, A)?CCCB?C@33??̬??\???A=zG?o:(':: ', A, ' added to coordinate list.')101?zDRESI('SFAC', 16(2X, A))('UNIT', 2I5, 14I4)('AFIX', I5)(I3, 7F8.4, 3F4.1)('HFIX', I5, 2X, A)PLUT29?BtB?ARU HFI LAB LABLOMI REN RENA(':: No Substitution: Unsuitable New Label: ', A)('RENAME', 2(1X, A))(':: No Substitution: Unsuitable Old Label: ', A)Rename (NewName/Quit[])(/, 'Rename ', A, ' (NewName/Quit[', A, '])', $)o:@r1?('Multiply Problem with ARU = ', F10.2)?8B?(/'>>> PROBLEM TOO LARGE; INCREASE ARRAY SIZE (NP49) <<<')(/'>>> STACK1 OVERFLOW; INCREASE ARRAY SIZE (NP49) <<<')(/'>>> PROBLEM WITH SHELX-STYLE INPUT <<<')(/' CHECK FVAR-FREE VARIABLES CONSISTENCY !')(/':: Problem Too Large to fit in scratch array (Ignored)' )(/':: Parameter outside acceptable range (ignored)', A)(/':: Too Many FVAR - Parameters') FATAL PROBLEM"hh"hK h h!h!hp"h????(2A, I2)(':: No Substitution: New Label: ', A, 'for: ', A, 'conflicts with label in list', A)@LOGNAMEroot(6('** S-Abort **'))('>>> System-S will not run for USER=root !!')('>>> System-S runs in X-Windows mode only !!')('>>> No PATH to a SHELXL executable found !!')('>>> No PATH to a PLATON executable found !!') -z > version.logversion.log(15X, I10)(/, 'Spawned PLATON ', I7, ' version differs from that', ' of Spawner', I7, /)shelxsSHSEXExsshelxdSHDEXExmsir97SIREXEsir2004SIR04EXEsir2011SIR11EXEdirdifDIREXESTARTneditEDITORviPSLASERlaser2x ghostviewPSVIEWERgv --orientation=seascape -seascapePWD('>>> No Usable environment variable value for PWD !!')HOME/s/mkdir -F(/, '>>> COMPOUND FILENAME SHOULD BE LOWER CASE !!', /)('UNSUITABLE FILENAME or NAME > 10 CHAR: ', A)NAME > 10 CHARNQACOMPID?@CHIREOFINORORGASIR SIR2SIR9SIZEZERR.compid/rm -r (/, 'Current Directory ', A, ' Removed')00/000/000General Restart in Context (s-version=('CELL ', 6F10.5, /, 'ZERR 1', 6F10.5)('RADN', F10.5)('FACE', 3I5, F10.4)('TEMP', F10.1)('FSUM ', 15A)_diffracted_cos_cstar.xxx(I4, 2I5, 2F9.0, I5)(F8.5,5F9.5)('SIZE', 3F10.3)No HKL-Data Found(/, 'The file ', A, ' not found in current directory', /)cp .res shelx.ins.ins .hkl shelx.hklShelx-data from ('No HKL data found').fcf shelx.fcfmv .xxx .cif shelx.cif Create & Init (s-version=.s.dbfReflection data from Reflection Data from shelx.hklReflection Data from shelx.fcfReflection Data from shelx.cif Files & Initmkdir hklfln -s /dev/null hklf/shelx.hkl('CELL Record Error')('ZERR Record Error').formulamv shelx.ins hklfscale.out CELL (5X, 6F9.0) A (18X, F9.0) B C ALPHA(22X, F9.0) BETA GAMMASHELX.HKL file found. FORMAT = HKLF 4 (y/n[y])SHELX.HKL file found. FORMAT = HKLF 4 (y/n[y])(/, ':: HKLF 3 converted to HKLF 4 type SHELX.HKL file')mv shelx.hkl shelx.hkl3shelx.hkl3(3I4, 2F8.0)mv shelx.hkl hklf('No .doc file found.', /)Start Input Cycle?CB>KTRMX ELTREFSHELXL ANISO ISOANISOZ tm/sg/.newsym.resmv tm/sg/.newsym.res tm/sg/pn/s.restm/sg/.newsym.savmv tm/sg/.newsym.sav tm/sg/pn/newsym.savPHASEREFINEWEIGHTHATS(/, ':: FROM ', A, ' TO ', A)BA@?CELL DIRDIFEXOR FORMULHDIF HFIX SHELXSSPGR Z Specify COMPOUND_ID as 'COMPID name' Where 'name' is the compoundname e.g. s999xDatareduction program HELENA. SHELX(S/L)-style reflection file is setup.Options: NOSCALE or MSM or MSABegin: Get the Unit Cell Data Corresponding to the Input Reflection DatasetThe TRMX keyword allows for pre-transformation of the reflection data before the determination of the Spacegroup from systematic extinctions(Useful for transformation to a subcell e.g. 1 0 0 0 1 0 0 0 0.5)Default: the refln data are analysed for Lattice Centering & Laue symmetryThe SPGR keyword allows explicit space group specification (e.g. SPGR Ia3d) or automatic determination of the probable space group(s) [ = Default].FORMULA * Z specifies the unit-cell content.Specify Molecular Formula (e.g. C10H21Hg1Br2 or a crude approximation C1H2)Get number of Formula units Z in unitcell (E.g. Z 2)Default (RETURN): a reasonable value for Z is suggested.DIRDIF procedure for structure determination of structures containing atoms with Z .gt. 14Alternatives are: SHELXS97/PATT, SHELXS97/TREF, SIR, SHELXDThe EXOR function performs a population and difference Fourier refinement.The procedure should complete the structure and eliminate ghost peaks.Alternatives to expand/complete the model are : EXORS/D and SHELXL ISO 0 .SHELXS86 TREF Direct Methods (followed by EXOR) is used by defaultfor light atom structures (Elem # < 15). Alternatives are the programs SHELXS97 (TREF/PATT), SIR97, SHELXD and ORIENT.The SHELXL function initiates a full-matrix least-squares refinement*** RENAME atoms before HFIX with RENAME ***The HDIF function will pickup H-atoms from the difference Fourier mapAlternative: HFIX H-atoms at calculated positionsHFIX H-atoms at calculated positionsPLUTON - Display ResultSemi-empirical absorption correctionStructure ValidationReport GenerationPLATON/ADP - ORTEP viewEXIT from System-SINVERT Structure in Next SHELXL RefinementMULABS multi-scan Absorption Correction ProcedureADDSYM Test for Missed SymmetryELTREF Refinement of Element TypeS Y S T E M - S?A Crystallographic Shell(C) 1991-2014 A.L.Spek - Version: Type HELP for more (BROWSER) Information about S Instructions on s[] prompt LIST to display current status TREE for Directory and File overview LOG for job-history overview NQA for "No-Questions-Asked" mode RELINK # To relink to a previous context CTRL-L to Refresh Screen EXIT to quit SExternal Softwaresir97 browser@@A('Status = ', A, ' for ', A, 'From tm/sg/pn/ = ', A, ' - ', A, A)ffA( 'WaveLength ', F10.5, 3X, 'Elem', 1X, 2(2X, A), 14(1X, A))xA('Temp(K)', 8X, I6, 3X, 'Form ', 2I4, 14I3)('a ', F8.4, '(', F6.4, ') Unit ', 2I4, 14I3)hA('b ', F8.4, '(', F6.4, ') Cont ', 2I4, 14I3)`A('c ', F8.4, '(', F6.4, ') Faces', I6, 3X, 'Nmeas Nuniq Nobs', 3X, 'Rint ', F5.3, 5X, F5.3)XA('alpha', F8.3, '(', F6.3, ') mu(mm)', F5.2, I8, 2I7, 3X, 'I gt', F5.1, ' * Sigma(I)')90.000( 0.000) 90 ('beta ', F8.3, '(', F6.3, ') d(x)', F7.3, 3X, 'Space Group', A, A, 3X, 'Nref', I6, I10)('gamma', F8.3, '(', F6.3, ') AtVol', F6.1, 3X, 'Nsym', I4, 2X, 'Npar', I5, 3X, 'R', F9.3, ' wR2', F6.3)120.000( 0.000) 120 ('Vol', F12.2, '(', F4.2, ')', ' Z', I10)('Vol', F12.2, '(', F4.2, ')', ' Z', I10, 3X, 'OldW:', F7.4, F7.3, 3X, 'Rec.W:', F7.4, F7.3)('Resid. Dens. Extrema:', 2X, 2F6.2, 2X, ' Mean & Max Shift/Err: ', F5.3, F7.3, ' S', F6.2)tm/sg/addsym/addsym.nsg(5X, A)M/P-SPGR ('THmin,THmax =', 4F5.1)ff@('Hmin, Hmax =', 4I5, 14X, 3I3)A('Kmin, Kmax =', 4I5, 3X, 'TWIN', 7X, 3I3)('Lmin, Lmax =', 4I5, 14X, 3I3)A(60X, A, F7.2, '(', F4.2, ')')Flack-xTwin-x (51X, 'INVERTED')(60X, A, F7.4, '(', F7.4, ')')(' HKLF - TRMX', 9F6.3, 4X, 'Npar', I5)('Size (mm) ', F5.2, ' x', F5.2, ' x', F5.2, 2X, 'Mean(I/sig)', F5.1, 13X, 'BASF', F9.3, '(', F5.3, ')')FlackEQUALHEAVY('Av Abs(E**2-1)', F5.2, 2X, 'PATT TYPE ', A, 2X, 'U =', F6.3)latt/latt.lissh VALIDATION :DataRed AbsCorr Phasing Workup Refine H-Atoms Labels Solv-Dis Transfer(9A)(15X, A, ' Absorption Correction:', ' - Transm. Min. Max = ', 2F6.3)(I3, ' Outliers:MaxH,K,L', 3I3,' Fo^2=',F10.2, ' Fc^2=', F10.2, ' Del/Sig=',F8.2)N.Q.A. - M O D E -- SIT BACK, SEE WHAT HAPPENSpBs[Click on ACCEPT or Hit ENTER Key to accept suggested default shown in [].@ @@@@@ A33A)A8AffFATA33cAff?33??y333??33?ff??ff@ff&@333@33S@EXEC=iA̐ATREFTEXP86SIR20042011PATTYORIENTPHASEXEXOR s.resHFREE RENUCONTOUR s.resISPR(':: INDEX OUT_OF_RANGE')(':: ISPR(', I3, ') Old value =', I8, ' New value =', I8)SPAR(':: SPAR(', I3, ') Old value =', F10.4, ' New value =', F10.4)CPR(':: CPR(', I3, ') Old value =', A , ' New value =', A)IGBLRGBLTWIN CD('s: UNIX-SHELL Command ', A, ' not allowed in s')tm/sg/shelxl/shelxl.lsttm/sg/shelxl/shelxl.lps(1(3(A, 'SPAR[', I3, ']=', F10.4, ',')))IS(1(4(A, 'ISPR[', I3, ']=', I8 , ',')))CP(1(3(A, 'CPR[', I3, ']=', A , ',')))IGRGPAIPFACES('Face ', 3I5, F10.5)PRINTRELINKBROWSELPSTHMXSTLMtm/sg/pn/shelxl.cif _s.cif(/, 'Tentative Result on: ', A)s.res _s.res( ' and: ', A)tm/sg/valid/valid.chk _s.chk( 'Validation Report: ', A)(/, 'Details may be found in: ', A, /)pA?>CGET CELL PARAMETERSCompound = Cell Data from:('Lambda = ', F8.5, ' Ang')(8X, A, 3F8.4, 3F8.3)Cell: Esd:(' PRE - TRMX', 9F6.3)Note: Cell Parameters as retrieved may need modification to better reflect the proper lattice symmetry. (Needed for automatic space group determination)(A, 3F8.4, 3F8.3)Current Cell: Esd:Cell and CellEsd O.K. Y/N[Y](A, ' = [', F8.4, '] ', A)lattrm -r latt('Enter Wavelength [0.71073]: ', A)g5?Cell Data Entry/Verification@`@@@AA@A0APAg5?o:Y??Run XTALxtalxtal.ins('TITL ', A, /, 'CELL ', 6F10.4)('FACE ', 3F5.0, F10.5)('XTAL') xtal.ins('Current Mu =', F8.3, ' mm ^ -1')('Faces : nr h k l d (mm)')(I4, 3I3, F10.4)('MU/FACE [Return = Quit]', A)AL>??Run Platon/ASYMtm/sg/asymtm/asymR -3m1asymln -s -f ../s.hkl asym.hklln -s -f ../s.res asym.ins -l asym.ins > asym.logasym.ins('TITL ', A, /, 'TRMX ', 9F6.2, /, 'CELL ', 7F10.4, /, 'SPGR [', A, ']', /, 'ASYM AVF') asym.ins > asym.logRun Platon/ABSPSIabspabsp.hklln -s ../hklf/shelx.hkl absp.hklabsp.ins('TITL ', A, /, 'CELL ', 7F10.4, /, 'SET DISPLAY OFF', /, 'ABSPSI') -o absp.ins > absp.logabsp.log:: MIN(22X, F8.0):: MAXABSPSI tm/sg/mulabsln -s -f ../../../hklf/shelx.hkl s.hklln -s -f ../s.res s.resmulabs.ins('MULABS', 2F10.3) -o s.res < mulabs.ins > mulabs.logmv s.lis mulabs.lismulabs.logMULABS Run PLATON/MULABS;>8Run PLATON/ABSGAUSS(':: No Crystal Description Available')absgaussabsgauss.hklln -s ../hklf/shelx.hkl absgauss.hklabsgauss.ins('TITL ', A, /, 'CELL ', 3F10.4, 3F10.2)('ABSG', F10.2) absgauss.ins > absgauss.logrm -f ../hklf/shelx.hklln -s ../absgauss/absgauss.hkp ../hklf/shelx.hklRun PLATON/ABSTOMPAabstabst.hklln -s ../hklf/shelx.hkl abst.hklabst.ins('TITL ', A, /, 'CELL ', F10.5, 3F10.4, 3F10.2)('ABST', F10.2) abst.ins > abst.logabst.logRelink to NoAbsCorABSNONE mkdir lattln -s -f ../tm/s.hkl latt.hkllatt.ins('TITL ', A, /, 'CELL', F9.5, 3F8.3, 3F8.2, /, 'SET PAR 441', F10.2, /, 'SET PAR 383', F10.2, /, 'SET IPR 548 1', /, 'SPGR 1') latt.ins > logrm loglatt.trmrm tmln -s 00 tmlatt/latt.parlatt/trmx.lislatt/latt.trm('0', I1)/000/000Create Transformation Directory # tm = tm.newsym.nsgmv .newsym.nsg tmmv .newsym.res tmmv .newsym.sav tmtm/spgrmkdir tm/spgr./tm/spgr/.spgrln -s -f tm/.s.dbf .s.dbftm/sg000tm/spgr/spgr.parrm tm/spgr/spgr.parAnalyse Space Group Extinctionsln -s -f ../s.hkl spgr.hklspgr.ins('TRMX', 9F7.4, 1X, A, A, I3, 1X, A)('CELL ', F8.4, 3F8.3, 3F8.2, /, 'SET IPR 548 1', /, 'SPGR 2', F10.1 ) spgr.ins > logExtinction Statistics for (transformed) Reflection fileffAAAA(5X, 3I2, 1X, A, I4, I6, 2X, A, F8.0, I6, I5, 2(1X, A))('= ', A)(' c')Pn P2/n P21/n :ABCSGNR(4X, 6I5)tm/.newsym.nsg:ABCtm/Candidate Space Groups (defined already by number) # E StdSet :Transf SpGr R(av)% N AbsFreq A/C-Probhiral(I3, 1X, A, 1X, A)('CLICK/ENTER StdSet:Transf, SpGr-name or SPGR number ', '(when defined above)[', I3, ']:', A)(I3, 77X) mkdir tm/Select Space Group # sg = /.save_nrADDSYM mv tm/.newsym.res tm/sg/.newsym.resmv tm/.newsym.sav tm/sg/.newsym.sav?ff>?>F4132 Fdd2 I-42d I41 I4122 I41cd I41md .newsym.resmv .newsym.res tm/.newsym.res('SPGR ', A, ' 1 1 1 -1')?FORM('Enter Formula (e.g. CU1C15H10) [', A, ']:', A)Syntax Error in Formula. Try againC1H2('New Formula:', 16(1X, A))C1H2D sfac.spf('TITL SFAC', /, 'CELL ', F10.5, ' 170.0 10.0 10.0 90.0 90.0 90.0')(A, F10.3, ' 0.0 0.0')('SET IGBL 70 0', /, 'CALC SHELX', /, 'END') sfac.spf > sfac.logsfac.resrm sfac.spfrm sfac.logrm sfac.resrm sfac.lisDefine Formula #<.Z(F10.2)('Density =', F6.3, ' for Z =', I3, A)('Z[', I3, ' ] ', A)Z - Defined??@@ B@L?@@Run Phasetm/sg/exorrm -r exor('ERROR in PHASE SOLUTION STAGE ')H@j?j?j?j@j@j@j)@j4@j?@jRun SHELXS97SHELXS97Run Stripped SHELXS86/TREFln -s -f ../s.hkl shelxs.hklFMAP(A, 2I5)('TITL ', A, 1X, A, 1X, A, /, 'CELL ', F7.5, 6F10.4)('SFAC ', A, 1X, 5F12.5, ' =', /, 8X, 4F12.5, ' =', /, 8X, 5F12.5)(I9)(A, 1X, A, /, 'OMIT ', I3)('===>> run SHELXS (structure determination)', ' mode = ', 2A, ' OMIT =', I2, A) shelxl.ins shelxs > sjob3.logrm sjob3.logMOLETREF SHELXS97 SHELXS86 ?Run SIR2004Run SIR2011Run SIR97RANDOMRANDOM DEFAULT sir.sir%Window %Nowindow(A, /, '%struc sir', /, '%init', /, '%job ', A, /, '%data', /, 'cell ', 6F10.4, /, 'space ', A)('cont', 11(1X, A, I4))('fosquare', /, 'refl sir.hkl', /, 'format (3i4, 2f8.0)')('%normal', /, '%invar', /, '%phase', /, 'random', /, 'maxtrial ', I10)(/, '===>> run SIR (structure determination)', ' mode = ', A, ' - maxtr = ', I5, /)(/, '===>> run SIR (structure determination)', ' mode = ', A, /)('%continue')s.hklln -s ../s.hkl s.hklsir.hkl sirsir.outends in errorsir.inssir.res('TITL ', A, ' - SIR97')('TITL ', A, ' - SIR2004')('CELL ', F7.5, 6F10.4)('SFAC ', 16(A, 1X))('FVAR', A)rm sir.binsir.pltrm sir.pltSIR ?Run DIRDIF08crysin('CRYSIN DRDF', /, 'TITLE ', /, 'CELL ', 6F10.4, /, 'CELLSD ', 6F10.4, /, 'SPGR ', A)('FORMUL', 11(1X, A, I4))('Z 1', /, 'WAVE ', A, /, 'HKLF 4 1', 9F8.4, /, 'END')drdf.hklln -s ../s.hkl drdf.hklrm -f modelrm -f atmodln -s ../../../.model modelmodelatmodNo Model Found. ORBASE run in ASCII Window ORBASE > df.log 2> df.logdf.logERRORDRDF.resdrdf.res('TITL ', A, ' - DIRDIF ', /, 'CELL ', F7.5, 6F10.4)DIRDIF (7X, I2)?Run SHELXDln -s -f ../s.hkl shelxd.hklshelxd.resrm shelxd.resshelxd.ins('TITL ', A, 1X, A, /, 'CELL ', F7.5, 6F10.4)('FIND', I5, /, 'PLOP', 2I5, /, 'NTRY', I5)('===>> run SHELXD (structure determination)', A) shelxd.ins shelxd > sjob3.log??Run FLIPPERln -s -f ../s.hkl flip.hklflip.ins('FLIP 5 250 2 AUTO')('===>> run FLIPPER (structure determination)', ' mode = ', 2A, A) flip.ins > sjob3.logflip.resFLIPPER ?Run SHELXTln -s -f ../s.hkl shelxt.hklshelxt.ins('===>> run SHELXT (structure determination)') shelxt > sjob3.logshelxt_a.resSHELXT ?tm/sg/shelxl/exor/exorln -s -f ../../setup/s.bin s.binln -s -f ../../s.hkl shelxl.hkl../s.ress.ins('SET IGBL 82', I3, /, 'SET REVERSE')('EXOR', 4F8.2, 4I5, 1X, A ) s.ins ' mv s.res s.reses.rese('L.S. 3')Refine x,y,z,Umv s.res shelxl.ins shelxl > shelxl.logshelxl.rescp s.res ../../s.resrm s.reses_log:: RVAL(8X, 2F10.3, 2I10)Run PLATON/EXOR?Run SIR/EXORStm/sg/shelxl/exors/exors(/, '===>> run exorcise - sir', /)sir.frg('C ', 3F10.4)('fosquare', /, 'refl sir.hkl', /, 'format (3i4, 2f8.0)', /, '%normal', /, '%fourier', / 'fragment sir.frg', /, '%continue')ln -s ../../s.hkl s.hkl('TITL ', A, ' - EXORS', /, 'CELL ', F7.5, 6F10.4)sir ends in error(' See exors/sir.lis, Acknowledge ')('SFAC ', A, 1X, 5F12.5, ' =', /, 8X, 4F12.5, ' =', /, 8X, 5F12.5)('UNIT ', 2I5,14I4)@=??Run DIRDIF/EXORDtm/sg/shelxl/exord/exord(/, '===>> run exorcise - dirdif08', /)atoms('ATOMS drdf')('CRYSIN drdf', /, 'TITLE ', /, 'CELL ', 6F10.4, /, 'CELLSD ', 6F10.4, /, 'SPGR ', A)ln -s ../../s.hkl drdf.hkl PHASEX > df.log 2> df.log('TITL ', A, ' - EXORD', /, 'CELL ', F7.5, 6F10.4)pA??@=?Run ELTREFtm/sg/eltrefB F SIS CLln -s -f ../s.hkl s.hklshelxl.hkl(3I4, A)ln -s -f ../s.hkl shelxl.hklREM shelxl.ins('BLOC 1 -1 ', A)shelxl.logFo > 4sig(F8.0)(6X, F8.0)(I1, ',', I3, ',', I1, 1X, A, 2F10.4)(A, I2)cp shelxl.res ../pn/s.rescp shelxl.lst ../pn/shelxl.lstcp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcfPA@0A>CONFHTABMERGHATS tm/sg/shelxlln -s -f ../s.hkl rm -f diff.lisdiff shelxl.res save.res > diff.lisdiff.lisshelxl.res and s.res differ ! Use shelxl.res (y/n[y]cp shelxl.res s.resFILE s.res EMPTY or INCOMPLETEunknown(A, I5, 6F10.4)('ZERR ', I5, 6F10.4)('SET IGBL 70 0', /, 'CALC SHELX NOSF', /, 'QUIT') shelxl.ins > shelxl.logrm -f shelxl.log('TITL ', A, ' - SHELXL')('WGHT', 2F10.3)omit.hkl('EXTI ', F8.5)('TWIN ', 9I5, /, 'BASF', F10.3)('TWIN', /, 'BASF', F10.4)('BASF', F10.3, /, 'MERG 0')('OMIT -2', F10.2)('TEMP ', F6.0)('SIZE ', 3F10.3)('ACTA', /, 'PLAN', I5, /, 'BOND $H')('FMAP 2', /, 'PLAN', I5, /, 'CONF')('MERG', I5)('CONF', /, 'HTAB')('CGLS ', I5)('L.S. ', I5)('MOVE', 4F8.2)('HKLF', I5, /, 'END')('HKLF', I3, ' 1', 9F8.4, /, 'END')cp shelxl.ins > shelxl.log ** WARNINGABSOLUTEEXTINCTIONSHELXL WARNING:REFINEMENT UNSTABLEBAD AFIXExtiracemicNOT BONDED.res shelxl.res.cif shelxl.cif.fcf shelxl.fcf.lst shelxl.lstrm -f FILE shelxl.res EMPTY or INCOMPLETEL.S. 5(F11.0)(':: DELETE ', A, ' <<<')PERTINENT INFORMATION ON THE CURRENT REFINEMENTPeaks from the difference map may be included (RENAME) in .resQ-Peaks not renamed will be deleted automatically('Click SKIP or Enter nr. of diff_map peaks to be ', 'appended for PLUTON [', I3, '] ', A)cp shelxl.res save.resshelxl.cifnew.cif_symmetry_space_group_name_H-M_symmetry_space_group_name_H-M '_symmetry_space_group_name_Hall '_exptl_absorpt_correction_type_exptl_absorpt_correction_type analytical_exptl_absorpt_correction_type psi-scanMULA_exptl_absorpt_correction_type multi-scanDELA_exptl_absorpt_correction_type refdelf_exptl_absorpt_correction_type none_computing_structure_solution('_computing_structure_solution',5X, A)_exptl_absorpt_correction_T_min('_exptl_absorpt_correction_T_min', F8.3)_exptl_absorpt_correction_T_max('_exptl_absorpt_correction_T_max', F8.3)rm -f shelxl.cifmv new.cif shelxl.cifcp shelxl.cif ../pn/shelxl.cifcp shelxl.fcf ../pn/shelxl.fcfRun SHELXL/EXEC = VALIDA@33A?@C>L=Run Hdiftm/sg/hdif('TITL ', A, ' - HATOM')H ('L.S. 0', /, 'OMIT -3 ', F10.1, /, 'FMAP 2 ', /, 'PLAN 30 ')shelxl.lstHGHFHE(1X, A, 5X, 3F10.0, F12.0) 1 (9X, 3F8.0, F10.0, 6X, F8.0)(' NR LABEL X', 6X, 'Y', 6X, 'Z POP RHO SOF', ' BONDS(D/NR)')(I3, 1X, A, 3F7.3, F6.3, F7.2, 9F6.3)(47X, 9(2X, A))(A, I3, 4F10.4, ' 10.05')('BLOC -1 H501 > ', A)../pn/s.res(A, ' 2', 3F10.4, ' 11.0 0.05')('Exorcised: ', A, 4F10.4)cp ../pn/s.res shelxl.rescp ../pn/s.res save.res>BI??>??33s?>? #<zDL>Run PLATON/SQUEEZE(/, '>> Automatic PLATON/SQUEEZE procedure', /)tm/sg/squeezesqueeze.hklln -s ../s.hkl squeeze.hklln -s ../s.res squeeze.res -q squeeze.res('Error: File s.res not found in Compound Directory')SQUEEZE Run PLATON/TwinRotMattm/sg/twinrotmatshelxl.fcfln -s ../shelxl/shelxl.fcfln -s ../shelxl/shelxl.cifrm -f shelxl.hkp -M shelxl.cif -L shelxl.cifshelxl.hkpRun PLUTONWGHT 1 0tm/sg/plutonCONT 0SOLIDSTRAW('AFIX 0')('END', /, A)('SET IPR 176 0', /, 'SET IGBL 23 3')('SET RGBL 25 0.5')('JOIN RADII UNIQUE TOLE 0')('JOIN RADII UNIQUE')( A, 1X, A, 1X, A, /, 'OVERLAP ', A, /, 'RADII ATOMS Q 0.1')('LABEL', /, 'SIZE 0 CHAR ', F10.2)('PUT ATOM S')('SET PAR 18 1.0', /, 'SET PAR 13 0.65', /, 'BOX OFF')satom.newQ cp satom.new ../s.resmv satom.new satom.nw? ARun RPLUTOtm/sg/rplutocp ../s.res pluto.datrpluto plutoRun PLATONtm/sg/pn/shelxl.ciftm/sg/pn/s.res tm/sg/platoncp ../ platon.spf platon.spf platon.lpsSOLVtm/sg/solv solv.spf -v solv.spf > solv.log solv.logsolv.lpsNO Residualtm/sg/addsymcp ../s.res addsym.spf -N addsym.spf > a.logaddsym.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.lpstm/sg/adp adp.spf -a adp.spf CSDtm/sg/csd csd.spf -b csd.spf cp ../s.res .cp ../s.hkl . -l s.resRun PLATON/CONTOURtm/sg/contourcontour.hklln -s ../s.hkl contour.hklln -s ../s.res contour.resDF -w contour.res -x contour.res -y contour.res -i contour.restm/sg/reportln -s -f ../shelxl/shelxl.cif shelxl.cif -t shelxl.cif > tabl.logrm tabl.logcp ../shelxl/shelxl.cif cp ../shelxl/shelxl.hkl cp ../shelxl/shelxl.fcf cp ../shelxl/shelxl.res mv shelxl.sup -U shelxl.cif > check.logrm check.logmv shelxl.eld .spfmv shelxl.chk (/, 'PLATON NOT AVAILABLE')tm/sg/validln -s -f ../pn/shelxl.cif valid.cifln -s -f ../pn/shelxl.fcf valid.fcf -U valid.cif > valid.log tm/sg/valid/valid.logEntry(32X, A)?L=? #<.txt('XRay Structure Determination of ', A, /)(A, 5X, 'References',/)(/, 5X, 'Altomare, A., Cascarano, G., Giacovazzo,C. & Guagliardi, A.', /, '(1993). J. Appl. Cryst. 26, 343-350.')(/, 5X, 'Boer,J.L. de & Duisenberg,A.J.M.(1984). Acta Cryst. A40,C-410.')(/, 5X, 'Bondi,A.(1964). J. Phys. Chem. 68, 441-451.')(/, 5X, 'Cremer,D. & Pople,J.A.(1975).J.Am.Chem.Soc. 97,1354-1358.')(/, 5X, 'Domenicano, A., Vaciago, A. & Coulson, C.A. (1975). Acta',/, 8X, 'Cryst. B31, 221-234.')(/, 5X, 'Duax, W.L., Weeks, C.M. & Rohrer, D.C. (1976). Topics in',/, 8X, 'Stereochemistry,Vol.9, edited by N.L.Allinger & E.L.Eliel,'/ 8X, 'pp.271-383. New York:John Wiley.')(/, 5X, 'Johnson,C.K.(1965). ORTEP. Report ORNL-3794. Oak Ridge',/, 8X, 'National Laboratory, Tennessee.')(/, 5X, 'Le Page,Y.(1982). J.Appl.Cryst. 15, 255-259.')(/, 5X, 'Sheldrick, G.M.(1976). SHELX-76. A Program for Crystal',/, 8X, 'Structure Determination, Univ. of Cambridge, England.')(/, 5X, 'Sheldrick, G.M.(1986). SHELXS-86. A program for Crystal',/, 8X, 'Structure Determination, Univ. of Gottingen, FRG.')(/, 5X, 'Spek, A.L.(1990), Acta Cryst., A46, C34.')(/, 5X, 'Spek, A.L.(1988). J.Appl.Cryst. 21, 578-579.')hklf/shelx.hklTWIN-LAWSA@(I3, ' : ', 9I5)Enter Twin matrix (9 components) or #[0]ff?33? @@@?L=('Elem ', 2(2X, A), 14(1X, A))('Form ', 2I4, 14I3)('Unit ', 2I4, 14I3)('Cont ', 2I4, 14I3)StrDetStage DETAILS SpaceGroup Z AbsCorrMetd PhasingMetd Add H-Atoms Add H-Atoms HDIFAdd H-Atoms HFIX R wR2 S(F5.3, F6.3, F5.2)Iso Refin Aniso Refin H-AtomRefin WeightRefin Valid-Alert@L=@@@?L@ff???du -s . > du.lisdu.lisrm du.listree.lis('Directory Structure for : ', A, ' - Disk Use = ', F6.2, ' Mb', /, 80('='))ls -al | sort -r -k 1,2 > tree.ls0tree.ls0rm tree.ls0. .. tree01(A, '/')ls -al | sort -r -k 1,2 > tree.ls1tree.ls1rm tree.ls1(' I-- ', A)(' I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls2tree.ls2rm tree.ls2(6X, 'I-- ', A)(6X, 'I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls3tree.ls3rm tree.ls3(11X, 'I-- ', A)(11X, 'I-- ', A, '/')ls -al | sort -r -k 1,2 > tree.ls4tree.ls4rm tree.ls4(16X, 'I-- ', A)->torm tree.lisD??s.logLog Date tm/sg/pn ActionAPPEND(A, 1X, A, ' : ', A)??LISTING OF CURRENT s.res CONTENTS??ls -l s.log > lsl.lislsl.lis s.logrm lsl.lisls -l > rm pwd > (A, ' Resolves to File: ', A)laser s.log (y/n[n])laser s.logtm/spgr/.spgrDEFAULTpAhklf/.patt(4X, I3)tm/sg/setup('SFAC ', 17(1X, A))rm ../pn/s.resmv s.res ../pn('SETUP ', I5, 1X, 2A)s.binrm s.binhklf3.hklrm hklf3.hkl s.ins > setup.lis' s.hkpmv s.hkp hklf3.hklsetup.lisRejected(2I5)(I7)Unique(I5, 23X, F8.0)IHMINIKMINILMINTHMIN(2F5.1)Aver (2F5.2)EstimatedPATT E: UnkPATTERSONpatt.lis('PATT', I3)Setup s.bin?(I3.3)tm/sg/.save_nrtm/sg/pn/.s.dbf touch /s.restm/sg/pnln -s tm/sg/poNew save-link pn = Createdln -s ../../../hklf/shelx.hkl tm/sg/pn/s.hklabsp/absp.hkp ln -s ../mulabs/s.hkp abst/abst.hkp ln -s ../delabs/delabs.hkp ln -s ../squeeze/squeeze.hkp tm/sg/twinrotmat/shelxl.hkpln -s ../twinrotmat/shelxl.hkp tm/sg/po/s.rescp tm/sg/po/s.res tm/sg/pn/s.resrm -f tm/sg/pn/s.resln -s /dev/null tm/sg/pn/s.resNJlQlllQll&lll(':: Cannot do CHANGEDIR', /)(' ?? Cannot find any SHELX or CAD4 data for: ', A, ' in known depositories', /)(/, 3X, 'No .s.dbf or shelx.hkl present;', ' List Files in Dir:', /, 80('-'), /)ls -l | moreipl.spf('CALC GEOM NOMOVE', /, 'QUIT') ipl.spf > ipl.logrm ipl.spfrm ipl.logipl.lisrm ipl.lisrm ipl_p.spfMol.Wt('Error - SFAC-Element ', A, ' Not in Formula') Weightmu(?Mean shift(F8.0, 13X, F8.0)Max.before cycle(35X, I7)Reflections read33AUnique reflectionsffA R(int) =A(9X, F6.0) =< h(1X, 3(I3, 8X, I3, 5X), 13X, F8.2)yAfor all(5X, F8.0, 4X, I7)GooF = S =(6X, F8.0, 13X, F8.0)LAffVAWeight33CARecommended(20X, F9.0, 11X, F8.0)parameters(34X, I6)(6X, 2F12.0)h k('OMIT ', A)(I6, 2I4, 2F14.2)Highest peak(13X, F8.2)Deepest hole̬@ExtinctionImplement Proposed Extinction Refinement (y/n[y] may be splittm/sg/shelxl/shelxl.cifs.cifdata_shelxlmv s.cif tm/sg/shelxl/shelxl.res@)\=>L=@@A?ff@?@?BACKRelink to : ?.faces('MU', F10.2)('FACE', 3F5.0, F8.5)mkdir 00ln -s tm/s.res s.resln -s tm/s.hkl s.hklln -s tm/.s.dbf .s.dbfmkdir tm/000ln -s 000 tm/sgln -s sg/s.res tm/s.resln -s sg/s.hkl tm/s.hklln -s sg/.s.dbf tm/.s.dbfmkdir tm/sg/000ln -s 000 tm/sg/poln -s 000 tm/sg/pnln -s pn/.s.dbf tm/sg/.s.dbfln -s pn/s.res tm/sg/s.resln -s pn/s.hkl tm/sg/s.hklmkdir tm/sg/setupln -s ../../../absp/absp.hkp tm/sg/pn/s.hklln -s ../../../hklf/shelx.hkl tm/sg/pn/s.hklln -s ../pn/s.hkl tm/sg/setup/s.hklPRUNE S-DIRECTORY STRUCTUREDirectory = Remove (y/n[n])('Current Directory ', A, ' Removed') @.lis2Laser Listing FilesBrowse Listing FilesEnter #[0]lps.lpsrm lps.lps?@?Browse PostScript Plots?@?tm/sg/renumcp ../s.res renum.ins -R renum.ins > renum.logcp renum.res sort.ins -g sort.ins > sort.logcp sort.res ../s.ressort.rescp s.res ../s.resRun PLATON/RENUMls -ld > .exist 2> .error.errorls:.existrm -f .error/bin/usr/sbin/unlink OSTYPEosf1(/, 'Line Ignored :', A, /)(/, 'General Space Group Symmetry Handler - Version:', ' 15-Apr-2002', //, 'Note: only a subset may be accessible', //, 'There are Five Groups of Instructions:', /, 'A - Symmetry Specification with ,,', /, 'B - Symmetry List Options with and ', /, 'C - Actual Transformations with and ', /, 'D - Output of R and T Matrices with ', /, 'E - Miscellaneous ', //, ' - Symmetry may be Specified as , P21.CAB, etc.' /,' - Contains

and ', / ' - e.g. < 1/2-X,1/2+Y,1/2-Z>', /, ' - Gives a Listing of the Symmetry in X,Y,Z', / ' - Gives a Listing of the Symmetry in H,K,L', /, ' - Specify Three Fractional Coordinates; The', /, 9X, 'Program Generates Symm. Related Positions', /, ' - as but with Patterson Symmetry', /, ' - Specify H,K,L ; The Program Generates the', /, 9X, 'Symm. Related Set. Specification of a Phase', /, 9X, 'as a Fourth Item Gives Phase Values as Well')('====>> Continue with <<====')(' - Specify Symmetry Number ; The Matrices R '/ ' and T are Returned in Array X(1:12)'/, ' - Specify Coded Symmetry Operation in X(1:9),',/ ' Result: Symmetry Number + Unit Translations',/, ' - S1,TX1,TY1,TZ1,S2,TX2,TY2,TZ2',/, ' RESULT: S3,TX3,TY3,TZ3',/, ' - S1,TX1,TY1,TZ1 ; RESULT: S2,TX2,TY2,TZ2',/, ' - T11,T12,..,T33,(S1,S2,S3) : Cell Transform+Shift',/, ' - X, Y, Z (Fract. TOL);Output Site Symm Nr in X(12)',/, ' or Terminates the Program',/)(/'Remarks:'/'1 - A Card Initialises the Number', ' of Known'/4X,'Symmetry Operations to 1: X,Y,Z'/'2 - A Card is Interpreted as a Generator, so-'/4X,'that at ', 'most 4 Cards are Needed'/'3 - The Program Contains ' , 'data for all Standard Space'/4X, 'Group Symbols (Including', ' Some Non-Standard Settings)',/, '4 - The Sub-word Together with ,', /14X,'or Together with ,', /4X,'Generates/Applies the Corresponding Symmetries'/)(/, 4X, 'Space Group Names Known to the Program', //)(6(1X, A))(/, 'Nonstandard Settings with Cell Transformations', ' (see Internat. Tables, Vol A)', /, 46('='), /, 6(A4, 7X), /, 66('-'))(6(1X, A, 1X))ABC lcm3mm3mmmm1mQmqmmm.mHm m1 m^ m3mw m m m m m m mm2@A@(/, 'E: SYMM TRANSLATION n/a:', 3F8.3)@A?=fff?(':: Transformation to Reverse Setting not Allowed', /, ' Use (1 -1 0 0 1 -1 1 1 1) for rR to hR.', /)(':: Transformation Matrix with Determinant =', F6.3, //, 3(3F10.3, /))??=(':: Unknown LATTICE Type:', A)A('nsl = 0 in SG05')('NS .LT. 1 ERROR IN (SGSM)', /, 'NSL, NSYMP, NS0, NS, ISW =', 5I10, /)('SGSM Problem:NS0,NS1,NS2,IINV = ', 4I10, 'NS2 < 1 OR NS2 > 4')('E: SPGR-Problem', 6I5, /)(':: Problem in SG07 - ERR = 12')(':: Attempt to generate more than 48 ''non-LATT'' ', 'operations', /, ' ** Please check symmetry operations' , /, ' ** No additional operations accepted!')(':: (Transformation to) Obverse Setting Not Allowed.')C@A??('Error at Label 20 in routine SGSM/SG11')??Ac('Space Group H-M: ', 2A, 21X, 'Laue:', A, /, 'Space Group Hall: ', A, 16X, '[Schoenflies: ', A, ']', /, 'Lattice Type: ', A, ', ', A, 'entric, ', A, ', Multiplicity: ', I3, '(', I2, '), No:', I4, /)('Shifted Inversion Centre at (', F6.3, ',', F6.3, ',', F6.3, ')', /)(A, ' - See P.G. Jones, Acta Cryst. ', '(1986), A42, 57.', /)CHIRAL ACHIRAL(2X, 'Nr', 12X, '***** Symmetry Operation(s) *****', /)(2X, 'Nr', 7X, 'Patterson/Laue Symmetry Operation', /),- -?@A:1 :2 :3 :A :B :C :N ('SPGR ', A, '.', A, 61X)(//, ':: Space Group Symbol not Known ', //, ':: No GENERATORS for this non-standard Space Group ', A, ' available ...', //, ':: Please supply generators explicitly with LATT/SYMM', ' instructions.', /)??@AB??SAVESYMM(9F5.2, 3F10.5)(/, ':: Error in SYMM line syntax !!, ', /, ':: Line ignored: ', A, /)@A? #< A?-1-1):1(':: Origin shift not compatible with inversion on 0,0,0')(':: Cannot Transform Lattice: ', A)?@A?='7w?w75=.?r1?'7'7r1?'7????B'7?-DT!@?}&?GEN033 exceeding maximum iterations.?r1?'7r1?'7IN RANDOMr1?'7- `P= A`P=? #<3?½| A?CELL VOLUME COMPLEX!!?@G?@HCIC? #<50 CYCLES OF JACOBI ROTATIONS SHOULD NEVER BE NECESSARY.?Y@@@?@@ B@@|BpAA`A gCBB0Ap@CC CCPAE;E2D@zCBBBA``B???L>B? 0.0000 0.0000- 0 1.0000 1.0000- 1-1.0000 -1.0000- -1B@@@@@75_p0?w+2?(/, '** ^C Ignored - s[default]', $)EOF ? A1234567890 /,+-xyz[]XYZ,+ A?̽=?('%!PS-Adobe-2.0', /,'%%Creator: PLATON - A.L.Spek', /, '%%BoundingBox: 0 0 612 792', /, '%%Pages:', I6, /, '%%PageOrder: Ascend', /, '%%EndComments', /, '%%BeginSetup', /, ' /FONT (Courier) cvn def', /, ' /FONT_SIZE 9.000000 def', /, ' /XLMARGIN 25 def', /, ' /XRMARGIN 10 def', /, ' /YPAGE 612 def', /, ' /XPAGE 792 def', /, ' /YTMARGIN 30 def', /, ' /YBMARGIN 10 def', /, ' /PAGENUM 1 def', /, ' /bd {bind def} bind def', /, ' /m {moveto} bd ', /, ' /gs {gsave} bd', /, ' /gr {grestore} bd', ' /tr {translate} bd', /, ' /rt {rotate} bd', /, ' /PAGES_PER_SHEET 1 def')( ' /sp {/SAVEOBJ save def gs 0 XPAGE tr -90 rt } bd', /, ' /np { gr showpage SAVEOBJ restore sp bp} bd', /, ' FONT findfont FONT_SIZE scalefont setfont', /, ' /FONT_UPPER currentfont', /, ' /FontBBox get 3 get 0 exch currentfont', /, ' /FontMatrix get transform exch pop def', /, ' /FONT_LOWER currentfont', /, ' /FontBBox get 1 get 0 exch currentfont', /, ' /FontMatrix get transform exch pop def', /, ' /FONT_HT FONT_UPPER FONT_LOWER sub def', /, ' FONT_HT 0 eq {/FONT_HT FONT_SIZE def } if', /, ' /FONT_MOVE FONT_SIZE FONT_HT gt {FONT_SIZE def}', ' {FONT_HT def} ifelse', /, ' /FONT_TOL FONT_HT YBMARGIN add def', /, ' /bp { XLMARGIN YPAGE YTMARGIN sub FONT_UPPER sub m } bd', /, ' /s { show currentpoint exch pop dup FONT_TOL', ' gt {FONT_MOVE sub XLMARGIN exch m} {np} ifelse} bd', /, '%%EndSetup', /, 'sp', /, 'bp')('np', /, '%%EOF')(1X, A)('np')('%%Page:', 2I7)('(', A, ')s')?P>95P<5 ?>'7r?????o:??('W: ENDFILE PROBLEM FOR UNIT ', I5)('W: REWIND PROBLEM FOR UNIT ', I5)@@@??@@p@>A@RBBpACgAA@>@BBRAC@lCXD@CADlElF@Dl"F @sGTUUIBBXBA>C DXC/El"DF/FlDGG@HGpwIppI B@ ABpwK @A@ A?BC@lD@lEA@-B @;C@lBČD@BEl"EFHEI?@@??PERT! @?t =?@??\>H>??=Max=Mid=MinVertical: Experimental Data, Horizontal: Theoretical DataHalf-Normal Probability PlotNormal Probability PlotStudent-t Probability Plot(S.C.Abrahams and E.T.Keve (1971). Acta Cryst. A27, 157-165.)('Sample Size =', I10)('CC =', F10.4)('Est. Intercept =', F10.4)('Est. Slope =', F10.4)(5(9X, F16.3))(F15.3)`@`@@?> BB?r1?'7(/, A, $)(/, 'STOP: ', A, /)?o:???9B.?$@('The hypergeometric series is divergent')('Warning! check the accuracy')?V瞯@? > þ?z7?(F7.0,'(',I1,')')r1?'7('** Problem with REWIND on UNIT', I4)(' Too few points, funct=y(1)')?.exePATH(/, ':: Window Size (Re)Set to : ', F4.2, /)(/, 'The graphics drivers provide for 2 types of graphics output:'/ ' DISPLAY - Interactive graphics output on the Display'/ ' META - A Meta-disk-file with graphics instructions.'// 'The (ON/OFF) status of a graphics medium is managed with', ' instructions of the', /, 'type: SET DISPLAY ON ', 'and SET META ON etc.', //, 'The kind of code', ' that is generated for the various media may be:')(' DISPLAY : ', 7(A, ', '), /, 12X, 7(A, ', '))(' META : ', 7(A, ', '), /, 12X, 7(A, ', '))(/, 'Type to change the current Display code :', ' e.g. SET DISPLAY X11,', /, 'Similarly the current Metafile code may be set.', /)(':: UNKNOWN DRIVER REQUEST (IGNORED)! :', A, A)(':: UNKNOWN MEDIUM REQUEST (IGNORED)! :', I3, A)(/, ':: Meta-Plotfile on File ', A, '.', A, /, 26X, I6, ' Vector(s),', I6, ' Plot(s)')offon (/, 'Current Graphics Settings: Online Display >> ', A, '; DISPLAY ', ' CODE = ', A)('===(See HELP GRAPHICS)===: Meta File >> ', A, '; META FILE CODE = ', A, /)y?zD('Should META-file remain opened for this plot?', '(A/Y/N[Y])', $)('%!PS-Adobe-1.0', /, '%%Creator GGIP - A.L.Spek', /, '%%BoundingBox: 0 0 612 792', /, '%%EndComments', /, '/m {moveto} def /l {lineto} def /c {setrgbcolor} def ', '/p {showpage} def', /, '/w {setlinewidth} def /s {stroke} def /n {newpath} def', ' /r {rlineto} def', /, '%%Page: 1 1')('%%Page:', 2I5)(' 0.1 0.1 scale n 1 setlinecap', 2I5, ' translate ', I4, ' rotate')('AF;')('IN;SP', I5,';') #<(/, ':: PLOTTING INTERRUPTED!!', /)??(6(2I5, 1X, A1))(I3, ' w s n ')('1.0 1.0 1.0 c')('0.0 0.0 0.0 c')('1.0 0.0 0.0 c')('0.0 1.0 0.0 c')('0.0 0.0 1.0 c')('1.0 1.0 0.0 c')('0.8 0.2 0.2 c')('0.31 0.18 0.31 c')('0.65 0.16 0.16 c')('PU;SP',I5,';')('>> LU98-NOT OPEN YET !!')(I3, ' w s n')('PU;PA',I5,',',I5,';')('PD;PA',I5,',',I5,';')o:?(6(2I5,1X,A1))(I3,' w s p')('PU;SP 0;'/'AF;')('%%Pages:', I5, /, '%%EOF')(/, ':: Meta-plotfile on File ', A, '.', A, /, ':: # Plot(s) =', I5, ', # Vector(s) =', I8, /)6<@X-WIN Wrong version of xdrvr.c(%d) linked (%d required) :: X-GGIP: cannot connect to X server %s :: DisplayWidth = %d, DisplayHeight = %d, DisplayDepth = %d 9X15MenuActiveExitINSTRUCTION INPUT via KEYBOARD or LEFT-MOUSE-CLICKS (HELP with RIGHT CLICKS)>> WORKING 1Error: Unknown function call in xwin_ : IND= %d A@@BlackWhiteRedGreenBlueYellowOrangeVioletBrownPinkMagentaCyanGoldNavyBlueGreyLime GreenXwin: color %s not in database Could not even find suitable replacement color! 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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. `r`rcASfrfr%SrrrASrrASrrASrrAS0123456789.-+XYZ,=/ @`@ @@??33?ff??̌??fff?L?pWq@pq@pTpWx@px@ppW}@p}@pdpW@p@ptpW@p@ppWq@pq@pTXs@ps@pTXx@px@pTX}@p}@pTX@p@pTX@p@pTX\YooRYooWYXrXr6Y\r\rY`r`rYjpjpYdrdrݺYhrhr%YlrlrY??@@@@@@@AA A?ͯ>LOx>D={<'f=< ;hc;B;>:߆:D:oo#$ZRoRo$ZrrPVZrrvWZrrWZrrXZLgpLgpZSZrr_XZrrdXZrrvQZrrUZrr@QZrr[QZrrPVZrrZXZrrVZrrVZrr4WZ o ot[ o ot[oot[oot[?T%?T%?r? 0> 0>h=??u>Z>??>4?X9>o>?~j>??u>Z>?4?V ??>>T>????4?>X9>o>?~j>BTCESHBB BB CR TC TC C B S S CC CC TCCBC BC TBC?>>>=->?F=}>n>z>Zd;>?M>?C>{>>?J > ?1,>7A>?Hz>?{?q= ???5^>?}???rH??>?S>>?->?O>)\>#???J >Nb?1,>D> ?S>?B TBC TCBSS TSH T ETBB TBB BC TBC CC TCC BC" TBC"B CC" TB TCC"C CB TC TCB ssB<]ssB<]ssB<]ssB<]ssB<]ssG<]ssG<]ssG<]ssG<]ssL<]ssQ<]ssQ<]ssQ<]ssV<]ssV<]ssV<]ssV<]????????G???33??33??ff?33???33? 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0.40pAc3Br-1 2.75 0.40pAg1O -2 1.8420.37aAg1O -2 1.8050.37bAg1S -2 2.1190.37aAg1F -1 1.80 0.37bAg1Cl-1 2.09 0.37bAg2F -1 1.79 0.37eAg3F -1 1.83 0.37eAg9Br-1 2.22 0.37bAg9I -1 2.38 0.37bAg9Se-2 2.26 0.37bAg9Te-2 2.51 0.37bAg9N -3 1.85 0.37bAg9P -3 2.22 0.37bAg9As-3 2.30 0.37bAg9H -1 1.50 0.37bAl3O -2 1.6200.37eAl3O -2 1.6440.38oAl3S -2 2.21 0.37eAl3S -2 2.13 0.37bAl3Se-2 2.27 0.37bAl3Te-2 2.48 0.37bAl3F -1 1.5450.37aAl3Cl-1 2.0320.37aAl3Br-1 2.20 0.37bAl3I -1 2.41 0.37bAl3N -3 1.79 0.37bAl3P -3 2.24 0.37bAl3As-3 2.30 0.37bAl3H -1 1.45 0.37bAm3O -2 2.11 0.37bAm3O -2 2.13 0.35pAm3F -1 2.00 0.37bAm3F -1 1.98 0.40pAm3Cl-1 2.48 0.37bAm3Cl-1 2.45 0.40pAm3Br-1 2.59 0.40pAm4O -2 2.08 0.37pAm4O -2 2.12 0.37eAm4F -1 1.96 0.40pAm5O -2 2.07 0.35pAm5F -1 1.95 0.40pAm6O -2 2.05 0.35pAm6F -1 1.95 0.40pAm5O -2 2.12 0.37eAs2S -2 2.24 0.37eAs2Se-2 2.38 0.37eAs3O -2 1.7890.37aAs3S -2 2.2720.37aAs3Se-2 2.40 0.37eAs3Te-2 2.65 0.37eAs3F -1 1.70 0.37bAs3Cl-1 2.16 0.37bAs3Br-1 2.35 0.37eAs3I -1 2.58 0.37eAs3C -4 1.93 0.37bAs5O -2 1.7670.37aAs5S -2 2.28 0.37eAs5F -1 1.6200.37aAs5Cl-2 2.14 0.37bAu1Cl-1 2.02 0.37eAu1I -1 2.35 0.37eAu3O -2 1.89 0.37eAu3O -2 1.8330.37bAu3S -2 2.39 0.35eAu3F -1 1.89 0.37eAu3F -1 1.81 0.37bAu3Cl-1 2.17 0.37bAu3Br-1 2.32 0.37eAu3I -1 2.54 0.37eAu3N -3 1.94 0.35eAu5F -1 1.80 0.37eAu9S -2 2.03 0.37bAu9Se-2 2.18 0.37bAu9Te-2 2.41 0.37bAu9Br-1 2.12 0.37bAu9I -1 2.34 0.37bAu9N -3 1.72 0.37bAu9P -3 2.14 0.37bAu9As-3 2.22 0.37bAu9H -1 1.37 0.37bB 3O -2 1.3710.37aB 3S -2 1.77 0.37eB 3S -2 1.82 0.37bB 3Se-2 1.95 0.37bB 3Te-2 2.20 0.37bB 3F -1 1.2810.37aB 3F -1 1.31 0.37bB 3Cl-1 1.74 0.37bB 3Br-1 1.88 0.37bB 3I -1 2.10 0.37bB 3N -3 1.47 0.37bB 3P -3 1.88 0.37bB 3As-3 1.97 0.37bB 3H -1 1.14 0.37bB 3B 3 1.4020.37eBa2O -2 2.2850.37aBa2S -2 2.7690.37aBa2Se-2 2.88 0.37bBa2Te-2 3.08 0.37bBa2F -1 2.1880.37aBa2Cl-1 2.69 0.37bBa2Br-1 2.88 0.37bBa2I -1 3.13 0.37bBa2N -3 2.47 0.37bBa2P -3 2.88 0.37bBa2As-3 2.96 0.37bBa2H -1 2.22 0.37bBe2O -2 1.3810.37aBe2S -2 1.83 0.37bBe2Se-2 1.97 0.37bBe2Te-2 2.21 0.37bBe2F -1 1.2810.37aBe2Cl-1 1.76 0.37bBe2Br-1 1.90 0.37bBe2I -1 2.10 0.37bBe2N -3 1.50 0.37bBe2P -3 1.95 0.37bBe2As-3 2.00 0.37bBe2H -1 1.11 0.37bBi3O -2 2.0940.37aBi3S -2 2.5700.37aBi2Se-2 2.70 0.35eBi3F -1 1.99 0.37bBi3Cl-1 2.48 0.37bBi3Cl-1 2.40 0.37eBi3Br-1 2.59 0.37eBi3I -1 2.82 0.37eBi3N -3 2.02 0.35eBi5O -2 2.06 0.37bBi5F -1 1.97 0.37bBi5Cl-1 2.44 0.37bBi9Br-1 2.62 0.37bBi9I -1 2.84 0.37bBi9S -2 2.55 0.37bBi9Se-2 2.72 0.37bBi9Te-2 2.87 0.37bBi9N -3 2.24 0.37bBi9P -3 2.63 0.37bBi9As-3 2.72 0.37bBi9H -1 1.97 0.37bBk3O -2 2.08 0.37bBk3O -2 2.10 0.35pBk3F -1 1.96 0.37bBk3F -1 1.95 0.40pBk3Cl-1 2.35 0.37eBk3Cl-1 2.46 0.37bBk3Cl-1 2.42 0.40pBk3Br-1 2.56 0.40pBk4O -2 2.07 0.35pBk4F -1 1.93 0.40pBr3O -2 1.90 0.37eBr3F -1 1.75 0.37eBr5O -2 1.84 0.37eBr5F -1 1.76 0.37eBr7O -2 1.81 0.37bBr7F -1 1.72 0.37bBr7Cl-1 2.19 0.37bC 2O -2 1.3660.37eC 2Cl-1 1.4100.37eC 4O -2 1.3900.37aC 4O -2 1.40 0.26oC 4C 4 1.54 0.37eC 4S -2 1.80 0.37eC 4F -1 1.32 0.37bC 4F -1 1.41 0.37eC 4Cl-1 1.76 0.37bC 4Br-1 1.91 0.37eC 4N -3 1.4420.37aC 9Se-2 1.97 0.37bC 9I -1 2.12 0.37bC 9Br-1 1.90 0.37bC 9S -2 1.82 0.37bC 9Te-2 2.21 0.37bC 9N -3 1.47 0.37bC 9P -3 1.89 0.37bC 9As-3 1.99 0.37bC 9H -1 1.10 0.37bCa2O -2 1.9670.37aCa2O -2 1.8960.41oCa2S -2 2.45 0.37bCa2Se-2 2.56 0.37bCa2Te-2 2.76 0.37bCa2F -1 1.8420.37aCa2Cl-1 2.37 0.37bCa2Br-1 2.5070.37eCa2Br-1 2.49 0.37bCa2I -1 2.72 0.37bCa2N -3 2.14 0.37bCa2P -3 2.55 0.37bCa2As-3 2.62 0.37bCa2H -1 1.83 0.37bCd2O -2 1.9040.37aCd2S -2 2.3040.37aCd2Se-2 2.40 0.37bCd2Te-2 2.59 0.37bCd2F -1 1.8110.37bCd2Cl-1 2.2120.37aCd2Cl-1 2.23 0.37bCd2Br-1 2.35 0.37bCd2I -1 2.57 0.37bCd2I -1 2.60 0.37eCd2N -3 1.96 0.37bCd2P -3 2.34 0.37bCd2As-3 2.43 0.37bCd2H -1 1.66 0.37bCe3O -2 2.1510.37bCe3O -2 2.1210.37aCe3O -2 2.1160.37aCe3S -2 2.65 0.37eCe3F -1 2.0360.37bCe3F -1 2.00 0.40pCe3Cl-1 2.52 0.37bCe3Cl-1 2.49 0.40pCe3Br-1 2.65 0.35eCe3Br-1 2.65 0.40pCe3I -1 2.87 0.40pCe4O -2 2.0280.37bCe4O -2 2.0680.37aCe4S -2 2.65 0.35eCe4F -1 1.9950.37bCe4F -1 1.97 0.40pCe9Cl-1 2.41 0.37bCe9Br-1 2.69 0.37bCe9I -1 2.92 0.37bCe9S -2 2.62 0.37bCe9Se-2 2.74 0.37bCe9Te-2 2.92 0.37bCe9N -3 2.34 0.37bCe9P -3 2.70 0.37bCe9As-3 2.78 0.37bCe9H -1 2.04 0.37bCf3O -2 2.07 0.37bCf3F -1 1.95 0.37bCf3F -1 1.94 0.40pCf3Cl-1 2.45 0.37bCf3Cl-1 2.41 0.40pCf3Br-1 2.55 0.40pCf4O -2 2.06 0.35pCf4F -1 1.92 0.40pCl3O -2 1.71 0.37eCl3F -1 1.69 0.37eCl5O -2 1.67 0.37eCl7O -2 1.6320.37aCl7F -1 1.55 0.37bCl7Cl-1 2.00 0.37bCf3Cl-1 2.45 0.37bCm3O -2 2.23 0.37bCm3O -2 2.12 0.35pCm3F -1 2.12 0.37bCm3F -1 1.96 0.40pCm3Cl-1 2.62 0.37bCm3Cl-1 2.44 0.40pCm4O -2 2.08 0.35pCm4F -1 1.94 0.40pCo1H -1 1.0000.35eCo2O -2 1.6920.37aCo2O -2 1.6850.37iCo2S -2 1.94 0.37eCo2F -1 1.64 0.37bCo2Cl-1 2.0330.37aCo2Cl-1 2.01 0.37bCo2N -3 1.65 0.37eCo3O -2 1.6370.37iCo3O -2 1.70 0.37bCo3S -2 2.02 0.37eCo3F -1 1.62 0.37bCo3Cl-1 2.05 0.37bCo3N -3 1.75 0.37eCo3C 2 1.6340.37bCo4O -2 1.72 0.37eCo4F -1 1.55 0.37eCo9O -2 1.6550.42oCo9Br-1 2.18 0.37bCo9I -1 2.37 0.35bCo9S -2 2.06 0.37bCo9Se-2 2.24 0.37bCo9Te-2 2.46 0.37bCo9N -3 1.84 0.37bCo9P -3 2.21 0.37bCo9As-3 2.28 0.37bCo9H -1 1.44 0.37bCr2O -2 1.73 0.37bCr2F -1 1.67 0.37bCr2F -1 1.74 0.37eCr2Cl-1 2.09 0.37bCr2Br-1 2.26 0.37eCr2I -1 2.48 0.37eCr2N -3 1.83 0.35eCr3O -2 1.7240.37aCr3O -2 1.7080.37wCr3S -2 2.1620.37eCr3F -1 1.6570.37aCr3F -1 1.64 0.37bCr3Cl-1 2.08 0.37bCr3Br-1 2.28 0.37eCr3N -3 1.81 0.37eCr4O -2 1.81 0.37eCr4F -1 1.56 0.37eCr5O -2 1.76 0.37wCr5O -2 1.78 0.37eCr6O -2 1.7940.37aCr6F -1 1.74 0.37bCr6Cl-1 2.12 0.37bCr9O -2 1.79 0.34oCr9O -2 1.7240.37wCr9Br-1 2.26 0.37bCr9I -1 2.45 0.37bCr9S -2 2.18 0.37bCr9Se-2 2.29 0.37bCr9Te-2 2.52 0.37bCr9N -3 1.85 0.37bCr9P -3 2.27 0.37bCr9As-3 2.34 0.37bCr9H -1 1.52 0.37bCs1O -2 2.4170.37aCs1O -2 2.2860.40cCs1S -2 2.89 0.37bCs1S -2 2.5250.51cCs1S -2 2.93 0.37eCs1Se-2 2.98 0.37bCs1Se-2 2.6420.55cCs1Te-2 3.16 0.37bCs1Te-2 2.7640.60cCs1F -1 2.33 0.37bCs1F -1 2.1980.41cCs1F -1 2.38 0.37eCs1Cl-1 2.7910.37aCs1Cl-1 2.4710.49cCs1Br-1 2.95 0.37bCs1Br-1 2.5030.54cCs1I -1 3.18 0.37bCs1I -1 2.6920.60cCs1I -1 3.29 0.37eCs1N -3 2.83 0.37eCs1N -3 2.53 0.37bCs1P -3 2.93 0.37bCs1As-3 3.04 0.37bCs1H -1 2.44 0.37bCu1O -2 1.6100.37eCu1O -2 1.5040.37lCu1S -2 1.8980.37aCu1S -2 1.8110.37lCu1Se-2 1.9000.37lCu1F -1 1.6 0.37bCu1Cl-1 1.8580.37lCu1Cl-1 1.89 0.37eCu1Br-1 2.03 0.37eCu1I -1 2.1080.37aCu1I -1 2.1550.37lCu1N -3 1.5200.37lCu1N -3 1.4800.37lCu1N -3 1.6300.37lCu1P -3 1.7740.37lCu1As-3 1.8560.37lCu1C -4 1.4460.37lCu2O -2 1.6790.37aCu2O -2 1.6490.37jCu2O -2 1.6550.37lCu2S -2 2.0540.37aCu2S -2 2.0600.37jCu2S -2 2.0240.37lCu2S -2 1.86 0.37bCu2Se-2 2.02 0.37bCu2Se-2 2.1240.37lCu2Te-2 2.27 0.37bCu2F -1 1.5940.37aCu2Cl-1 2.00 0.37bCu2Br-1 1.99 0.37bCu2Br-1 2.1340.37lCu2I -1 2.16 0.37bCu2I -1 2.36 0.37lCu2N -3 1.7510.37jCu2N -3 1.7130.37lCu2N -3 1.61 0.37bCu2N -3 1.7090.37lCu2N -3 1.7040.37lCu2N -3 1.7630.37lCu2P -3 1.97 0.37bCu2P -3 2.05 0.37lCu2As-3 2.08 0.37bCu2C -4 1.72 0.37lCu2H -1 1.21 0.37bCu3O -2 1.7350.37tCu3O -2 1.7390.37eCu3F -1 1.58 0.37eCu3Cl-1 2.0780.37lCu3N -3 1.7680.37lCu3N -3 1.7530.37tCu3C -4 1.84 0.37lDy2O -2 1.90 0.37eDy3O -2 2.0010.37aDy3O -2 2.0050.37aDy3F -1 1.9220.37bDy3F -1 1.89 0.40pDy3Cl-1 2.41 0.37bDy3Cl-1 2.38 0.40pDy3Br-1 2.53 0.40pDy3I -1 2.76 0.40pDy9Br-1 2.56 0.37bDy9I -1 2.77 0.37bDy9S -2 2.47 0.37bDy9Se-2 2.61 0.37bDy9Te-2 2.80 0.37bDy9N -3 2.18 0.37bDy9P -3 2.57 0.37bDy9As-3 2.64 0.37bDy9H -1 1.89 0.37bEr2O -2 1.88 0.37eEr2S -2 2.52 0.37eEr3O -2 1.9880.37aEr3O -2 2.0100.37bEr3O -2 1.9790.37aEr3S -2 2.52 0.37eEr3Se-2 2.58 0.37eEr3F -1 1.9040.37aEr3F -1 1.87 0.40pEr3Cl-1 2.39 0.37bEr3Cl-1 2.36 0.40pEr3Br-1 2.51 0.40pEr3I -1 2.75 0.40pEr9Br-1 2.54 0.37bEr9I -1 2.75 0.37bEr9S -2 2.46 0.37bEr9Se-2 2.59 0.37bEr9Te-2 2.78 0.37bEr9N -3 2.16 0.37bEr9P -3 2.55 0.37bEr9As-3 2.63 0.37bEr9H -1 1.86 0.37bEs3O -2 2.08 0.35pEu2O -2 2.13 0.37eEu2S -2 2.5840.37aEu2F -1 2.04 0.37bEu2Cl-1 2.53 0.37bEu2Br-1 2.67 0.37eEu2I -1 2.90 0.37eEu2N -3 2.34 0.37eEu3O -2 2.0740.37aEu3O -2 2.0380.37aEu3S -2 2.58 0.35eEu3F -1 1.9610.37bEu3F -1 1.93 0.40pEu3Cl-1 2.48 0.37eEu3Cl-1 2.42 0.40pEu3Br-1 2.57 0.40pEu3I -1 2.79 0.40pEu9Br-1 2.61 0.37bEu9I -1 2.83 0.37bEu9S -2 2.53 0.37bEu9Se-2 2.66 0.37bEu9Te-2 2.85 0.37bEu9N -3 2.24 0.37bEu9P -3 2.62 0.37bEu9As-3 2.70 0.37bEu9H -1 1.95 0.37bFe2C -4 1.47 0.37*Fe2O -2 1.7340.37aFe2O -2 1.7130.37hFe2O -2 1.7000.37jFe2S -2 2.12 0.37eFe2S -2 2.1250.37jFe2F -1 1.65 0.37bFe2Cl-1 2.06 0.37bFe2Cl-1 2.15 0.37eFe2Br-1 2.21 0.35eFe2I -1 2.47 0.35eFe2N -3 1.7690.37jFe3O -2 1.7590.37aFe3O -2 1.7510.37hFe3O -2 1.7650.37jFe3S -2 2.1490.37aFe3S -2 2.1340.37jFe3F -1 1.6790.37aFe3Cl-1 2.09 0.37bFe3Cl-1 2.15 0.37eFe3N -3 1.8150.37jFe3C 2 1.6890.37aFe4S -2 2.23 0.35eFe6O -2 1.76 0.35eFe9O -2 1.74 0.38oFe9Br-1 2.26 0.37bFe9I -1 2.47 0.37bFe9S -2 2.16 0.37bFe9Se-2 2.28 0.37bFe9Te-2 2.53 0.37bFe9N -3 1.86 0.37bFe9P -3 2.27 0.37bFe9As-3 2.35 0.37bFe9H -1 1.53 0.37bGa1Se-1 2.55 0.37eGa3O -2 1.7300.37aGa3S -2 2.1630.37aGa3F -1 1.62 0.37bGa3F -1 1.69 0.37eGa3Cl-1 2.07 0.37bGa3Br-1 2.20 0.35eGa3I -1 2.46 0.37eGa9Br-1 2.24 0.37bGa9I -1 2.45 0.37bGa9S -2 2.17 0.37bGa9Se-2 2.30 0.37bGa9Te-2 2.54 0.37bGa9N -3 1.84 0.37bGa9P -3 2.26 0.37bGa9As-3 2.34 0.37bGa9H -1 1.51 0.37bGd2O -2 2.01 0.37eGd2F -1 2.40 0.37eGd3O -2 2.0650.37bGd3O -2 2.0310.37aGd3S -2 2.53 0.37eGd3F -1 1.95 0.37bGd3F -1 1.92 0.40pGd3Cl-1 2.4450.37bGd3Cl-1 2.41 0.40pGd3Cl-1 2.47 0.37eGd3Br-1 2.56 0.40pGd3I -1 2.78 0.40pGd9Br-1 2.60 0.37bGd9I -1 2.82 0.37bGd9S -2 2.53 0.37bGd9Se-2 2.65 0.37bGd9Te-2 2.84 0.37bGd9N -3 2.22 0.37bGd9N -3 2.10 0.37eGd9P -3 2.61 0.37bGd9As-3 2.68 0.37bGd9H -1 1.93 0.37bGe4O -2 1.7480.37aGe4S -2 2.2170.37aGe4Se-2 2.35 0.37eGe4F -1 1.66 0.37bGe4Cl-1 2.14 0.37bGe9Br-1 2.30 0.37bGe9I -1 2.50 0.37bGe9S -2 2.23 0.37bGe9Se-2 2.35 0.37bGe9Te-2 2.56 0.37bGe9N -3 1.88 0.37bGe9P -3 2.32 0.37bGe9As-3 2.43 0.37bGe9H -1 1.55 0.37bH 1O -2 0.5690.94eH 1O -2 0.9070.28eH 1O -2 0.9900.59eHf3F -1 2.62 0.37eHf4O -2 1.9230.37bHf4F -1 1.85 0.37bHf4F -1 1.82 0.40pHf4Cl-1 2.24 0.37eHf4Cl-1 2.30 0.37bHf9Br-1 2.47 0.37bHf9S -2 2.39 0.37bHf9Se-2 2.52 0.37bHf9Te-2 2.72 0.37bHf9I -1 2.68 0.37bHf9N -3 2.09 0.37bHf9P -3 2.48 0.37bHf9As-3 2.56 0.37bHf9H -1 1.78 0.37bHg1O -2 1.90 0.37bHg1F -1 1.81 0.37bHg1Cl-1 2.28 0.37bHg2O -2 1.9720.37aHg2O -2 1.93 0.37bHg2S -2 2.3080.37aHg2F -1 2.17 0.37eHg2F -1 1.90 0.37bHg2Cl-1 2.28 0.37eHg2Cl-1 2.25 0.37bHg2Br-1 2.38 0.37eHg2I -1 2.62 0.37eHg9Br-1 2.40 0.37bHg9I -1 2.59 0.37bHg9S -2 2.32 0.37bHg9Se-2 2.47 0.37bHg9Te-2 2.61 0.37bHg9N -3 2.02 0.37bHg9P -3 2.42 0.37bHg9As-3 2.50 0.37bHg9H -1 1.71 0.37bHg2Hg 2 2.51 0.35fHo3O -2 2.0250.37aHo3O -2 1.9920.37aHo3S -2 2.49 0.37eHo3F -1 1.9080.37bHo3F -1 1.88 0.40pHo3Cl-1 2.4010.37bHo3Cl-1 2.37 0.40pHo3Br-1 2.52 0.40pHo3I -1 2.76 0.40pHo9Br-1 2.55 0.37bHo9I -1 2.77 0.37bHo9S -2 2.48 0.37bHo9Se-2 2.61 0.37bHo9Te-2 2.80 0.37bHo9N -3 2.18 0.37bHo9P -3 2.56 0.37bHo9As-3 2.64 0.37bHo9H -1 1.88 0.37bI 0I 0 2.1950.35eI 1F -1 2.32 0.37eI 1Cl-1 2.47 0.37eI 3O -2 2.02 0.37eI 3F -1 1.90 0.37bI 3Cl-1 2.39 0.37eI 5O -2 2.0030.37aI 5F -1 1.84 0.37eI 5F -1 1.90 0.37bI 5Cl-1 2.38 0.37bI 7O -2 1.93 0.37bI 7F -1 1.83 0.37bI 7Cl-1 2.31 0.37bIn1Cl-1 2.56 0.37eIn3O -2 1.9020.37aIn3S -2 2.3700.37aIn3F -1 1.7920.37aIn3Cl-1 2.28 0.37bIn3Br-1 2.51 0.35eIn3I -1 2.63 0.37eIn3Co-1 2.5930.35eIn3Mn-2 2.6040.35eIn9Br-1 2.41 0.37bIn9I -1 2.63 0.37bIn9S -2 2.36 0.37bIn9Se-2 2.47 0.37bIn9Te-2 2.69 0.37bIn9N -3 2.03 0.37bIn9P -3 2.43 0.37bIn9As-3 2.51 0.37bIn9H -1 1.72 0.37bIr4O -2 1.87 0.37eIr4F -1 1.80 0.37eIr5O -2 1.9160.37bIr5O -2 2.01 0.37eIr5F -1 1.82 0.37bIr5Cl-1 2.30 0.37bIr9S -2 2.38 0.37bIr9Se-2 2.51 0.37bIr9Te-2 2.71 0.37bIr9Br-1 2.45 0.37bIr9I -1 2.66 0.37bIr9N -3 2.06 0.37bIr9P -3 2.46 0.37bIr9As-3 2.54 0.37bIr9H -1 1.76 0.37bK 1O -2 2.1320.37aK 1O -2 2.1130.37uK 1O -2 1.9540.43cK 1O -2 1.84 0.48oK 1S -2 2.59 0.37bK 1S -2 2.1510.58cK 1S -2 2.63 0.37eK 1Se-2 2.72 0.37bK 1Se-2 2.2810.61cK 1Te-2 2.93 0.37bK 1Te-2 2.4100.65cK 1F -1 1.9920.37aK 1F -1 1.8300.42cK 1Cl-1 2.5190.37aK 1Cl-1 2.0700.55cK 1Br-1 2.66 0.37bK 1Br-1 2.1520.60cK 1I -1 2.88 0.37bK 1I -1 2.2820.65cK 1I -1 2.92 0.37eK 1N -3 2.26 0.37bK 1N -3 2.30 0.37eK 1P -3 2.64 0.37bK 1As-3 2.83 0.37bK 1H -1 2.10 0.37bKr2F -1 1.89 0.37eLa3O -2 2.1720.37aLa3O -2 2.1720.33aLa3O -2 2.1480.37aLa3S -2 2.6430.37aLa3Se-2 2.74 0.37bLa3Te-2 2.94 0.37bLa3F -1 2.02 0.40pLa3F -1 2.08 0.37eLa3Cl-1 2.5450.37bLa3Cl-1 2.57 0.37eLa3Cl-1 2.58 0.40pLa3Br-1 2.72 0.37bLa3Br-1 2.66 0.40pLa3I -1 2.93 0.37bLa3I -1 2.88 0.40pLa3N -3 2.34 0.37bLa3P -3 2.73 0.37bLa3As-3 2.80 0.37bLa3H -1 2.06 0.37bLi1O -2 1.4660.37aLi1O -2 1.1740.51cLi1O -2 1.29 0.48oLi1S -2 1.94 0.37bLi1S -2 1.4600.65cLi1Se-2 2.09 0.37bLi1Se-2 1.6270.68cLi1Te-2 2.30 0.37bLi1Te-2 1.7340.71cLi1F -1 1.3600.37aLi1F -1 1.0960.50cLi1Cl-1 1.91 0.37bLi1Cl-1 1.3870.64cLi1Cl-1 1.94 0.37eLi1Br-1 2.02 0.37bLi1Br-1 1.5150.67cLi1I -1 2.22 0.37bLi1I -1 1.6750.72cLi1N -3 1.61 0.37bLu3O -2 1.9710.37bLu3O -2 1.9470.37aLu3S -2 2.43 0.37bLu3Se-2 2.56 0.37bLu3Te-2 2.75 0.37bLu3F -1 1.8760.37bLu3F -1 1.84 0.40pLu3Cl-1 2.3610.37bLu3Cl-1 2.33 0.40pLu3Br-1 2.50 0.37bLu3Br-1 2.48 0.40pLu3I -1 2.73 0.37bLu3I -1 2.73 0.40pLu3N -3 2.11 0.37bLu3P -3 2.51 0.37bLu3As-3 2.59 0.37bLu3H -1 1.82 0.37bMg2O -2 1.6930.37aMg2O -2 1.6360.42oMg2S -2 2.18 0.37bMg2Se-2 2.32 0.37bMg2Te-2 2.53 0.37bMg2F -1 1.5780.37aMg2Cl-1 2.08 0.37bMg2Br-1 2.28 0.37bMg2I -1 2.46 0.37bMg2N -3 1.85 0.37bMg2P -3 2.29 0.37bMg2As-3 2.38 0.37bMg2H -1 1.53 0.37bMn1C -4 1.2370.37*Mn1P -3 1.6230.37*Mn1N -3 1.2750.37*Mn1O -2 1.3000.37*Mn2O -2 1.7900.37aMn2S -2 2.22 0.37eMn2F -1 1.6980.37aMn2Cl-1 2.1330.37aMn2Br-1 2.34 0.37eMn2I -2 2.52 0.37eMn2N -3 1.8490.37jMn2N -3 1.65 0.35eMn3O -2 1.7600.37aMn3O -2 1.7320.37jMn3F -1 1.66 0.37bMn3Cl-1 2.14 0.37bMn3N -3 1.8370.37jMn4O -2 1.7530.37aMn4O -2 1.7500.37jMn4F -1 1.71 0.37bMn4F -1 1.63 0.37eMn4Cl-1 2.13 0.37bMn4N -3 1.8220.37jMn6O -2 1.79 0.37eMn7O -2 1.8270.37eMn7O -2 1.79 0.37bMn7F -1 1.72 0.37bMn7Cl-1 2.17 0.37bMn9O -2 1.7540.37gMn9Br-1 2.26 0.37bMn9I -1 2.49 0.37bMn9S -2 2.20 0.37bMn9Se-1 2.32 0.37bMn9Te-2 2.55 0.37bMn9N -3 1.87 0.37bMn9P -3 2.24 0.37bMn9As-3 2.36 0.37bMn9H -1 1.55 0.37bMo3O -2 1.8340.37mMo3F -1 1.76 0.35eMo3Cl-1 2.22 0.37eMo3Br-1 2.34 0.37eMo3N -3 1.96 0.37eMo4O -2 1.8860.37jMo4O -2 1,8560.37mMo4S -2 2.2350.37jMo4F -1 1.80 0.37eMo4Cl-1 2.17 0.37eMo4N -3 2.0430.37jMo5O -2 1.9070.37jMo5O -2 1.8780.37mMo5S -2 2.2880.37jMo5Cl-1 2.26 0.37eMo5N -3 2.0090.37jMo6O -2 1.9070.37aMo6O -2 1.9150.41xMo6O -2 1.87 0.26nMo6O -2 1.9000.37mMo6S -2 2.3310.37jMo6F -1 1.81 0.37bMo6Cl-1 2.28 0.37bMo6N -3 2.0090.37jMo9O -2 1.8790.30zMo9Br-1 2.43 0.37bMo9I -1 2.64 0.37bMo9S -2 2.35 0.37bMo9Se-2 2.49 0.37bMo9Te-2 2.69 0.37bMo9N -3 2.04 0.37bMo9P -3 2.44 0.37bMo9As-3 2.52 0.37bMo9H -1 1.73 0.37bN 3O -2 1.3610.37aN 3S -2 1.73 0.37eN 3F -1 1.37 0.37bN 3Cl-1 1.75 0.37bN 3N -3 1.44 0.35eN 5O -2 1.4320.37aN 5O -2 1.41 0.43oN 5F -1 1.36 0.37bN 5Cl-1 1.80 0.37bNa1O -2 1.8030.37aNa1O -2 1.7560.37vNa1O -2 1.5760.47cNa1O -2 1.6610.44oNa1S -2 2.3000.37aNa1S -2 2.28 0.37bNa1S -2 1.8210.62cNa1Se-2 2.41 0.37bNa1Se-2 1.8900.65cNa1Te-2 2.64 0.37bNa1Te-2 2.0400.69cNa1F -1 1.6770.37aNa1F -1 1.4480.46cNa1Cl-1 2.15 0.37bNa1Cl-1 1.6830.60cNa1Cl-1 2.22 0.37eNa1Br-1 2.33 0.37bNa1Br-1 1.7710.64cNa1I -1 2.56 0.37bNa1I -1 1.9550.69cNa1N -3 1.93 0.37bNa1N -3 2.01 0.37eNa1P -3 2.36 0.37bNa1As-3 2.53 0.37bNa1H -1 1.68 0.37bNb3O -2 1.91 0.35eNb3F -1 1.71 0.37eNb3Cl-1 2.20 0.37eNb3Br-1 2.35 0.37eNb4O -2 1.88 0.37eNb4F -1 1.90 0.37eNb4Cl-1 2.26 0.35eNb4Br-1 2.62 0.37eNb5O -2 1.9110.37aNb5O -2 1.9160.37xNb5F -1 1.87 0.37bNb5Cl-1 2.27 0.37bNb5I -1 2.77 0.37eNb5N -3 2.01 0.35eNb9Br-1 2.45 0.37bNb9I -1 2.68 0.37bNb9S -2 2.37 0.37bNb9Se-2 2.51 0.37bNb9Te-2 2.70 0.37bNb9N -3 2.06 0.37bNb9P -3 2.46 0.37bNb9As-3 2.54 0.37bNb9H -1 1.75 0.37bNd2O -2 1.95 0.37eNd2S -2 2.60 0.35eNd3O -2 2.1050.37aNd3O -2 2.1170.37bNd3O -2 2.0860.37aNd3S -2 2.59 0.37bNd3Se-2 2.71 0.37bNd3Te-2 2.89 0.37bNd3F -1 2.0080.37bNd3F -1 1.98 0.40pNd3Cl-1 2.4920.37bNd3Cl-1 2.46 0.40pNd3Br-1 2.66 0.37bNd3Br-1 2.61 0.40pNd3I -1 2.87 0.37bNd3I -1 2.84 0.40pNd3N -3 2.30 0.37bNH1O -2 2.2260.37sNH1F -1 2.1290.37sNH1Cl-1 2.6190.37sNi2O -2 1.6540.37aNi2O -2 1.6700.37jNi2S -2 1.98 0.37eNi2S -2 1.9370.37jNi2F -1 1.5960.37aNi2Cl-1 2.02 0.37bNi2Br-1 2.20 0.37eNi2I -1 2.40 0.37eNi2N -3 1.70 0.37eNi2N -3 1.6470.37jNi3O -2 1.75 0.37eNi3S -2 2.0400.37jNi3F -1 1.58 0.37eNi3N -3 1.7310.37jNi4O -2 1.78 0.35eNi4F -1 1.61 0.37eNi9Br-1 2.16 0.37bNi9I -1 2.34 0.37bNi9S -2 2.04 0.37bNi9Se-2 2.14 0.37bNi9Te-2 2.43 0.37bNi9N -3 1.75 0.37bNi9P -3 2.17 0.37bNi9As-3 2.24 0.37bNi9H -1 1.40 0.37bNp3F -1 2.00 0.40pNp3Cl-1 2.48 0.40pNp3Br-1 2.62 0.40pNp3I -1 2.85 0.40pNp4O -2 2.18 0.37eNp4O -2 2.11 0.35pNp4F -1 2.02 0.37eNp4F -1 1.98 0.40pNp4Cl-1 2.46 0.40pNp5O -2 2.09 0.35pNp5F -1 1.97 0.40pNp5Cl-1 2.42 0.40pNp6O -2 2.07 0.35pNp6F -1 1.97 0.40pNp7O -2 2.06 0.35pO 2O -2 1.5000.35eOs4O -2 1.8110.37bOs4S -2 2.21 0.37eOs4F -1 1.72 0.37bOs4Cl-1 2.19 0.37bOs4Br-1 2.37 0.37eOs5F -1 1.81 0.37eOs6O -2 2.03 0.37aOs6F -1 1.80 0.35eOs8O -2 1.92 0.37eP 3O -2 1.63 0.37eP 3S -2 2.12 0.37eP 3Se-2 2.24 0.37eP 3F -1 1.53 0.35eP 4O -2 1.64 0.37eP 4S -2 2.13 0.35eP 4F -1 1.66 0.37eP 5O -2 1.6170.37aP 5O -2 1.6040.37bP 5S -2 2.1450.37aP 5F -1 1.54 0.37eP 5Cl-1 2.02 0.37eP 5Br-1 2.17 0.40eP 5N -3 1.7040.37aP 9Br-1 2.15 0.37bP 9I -1 2.40 0.37bP 9S -2 2.11 0.37bP 9Se-2 2.26 0.37bP 9Te-2 2.44 0.37bP 9N -3 1.73 0.37bP 9P -3 2.19 0.37bP 9As-3 2.25 0.37bP 9H -1 1.41 0.37bP 5P 5 2.22 0.35ePa4O -2 2.15 0.35pPa4F -1 2.02 0.40pPa4Cl-1 2.49 0.40pPa4Br-1 2.66 0.40pPa5O -2 2.09 0.35ePa5O -2 2.11 0.35pPa5F -1 2.04 0.37ePa5F -1 2.01 0.40pPa5Cl-1 2.45 0.40pPa5Br-1 2.58 0.40pPb2O -2 1.9630.49qPb2O -2 2.1120.37aPb2S -2 2.5410.37aPb2Se-2 2.69 0.37ePb2F -1 2.03 0.37bPb2Cl-1 2.53 0.37bPb2Br-1 2.68 0.37ePb2I -1 2.83 0.37ePb2N -3 2.18 0.40ePb4O -2 2.0420.37aPb4F -1 1.94 0.37bPb4Cl-1 2.43 0.37bPb4Cl-1 2.36 0.37ePb4Br-1 3.04 0.35ePb9Br-1 2.64 0.37bPb9I -1 2.78 0.37bPb9S -2 2.55 0.37bPb9Se-2 2.67 0.37bPb9Te-2 2.84 0.37bPb9N -3 2.22 0.37bPb9P -3 2.64 0.37bPb9As-3 2.72 0.37bPb9H -1 1.97 0.37bPd2O -2 1.7920.37bPd2S -2 2.09 0.37ePd2F -1 1.74 0.37bPd2Cl-1 2.05 0.37bPd2Br-1 2.20 0.37ePd2I -1 2.36 0.37ePd2N -3 1.82 0.35ePd2C -4 1.73 0.37ePd4S -2 2.30 0.37ePd4F -1 1.66 0.37ePd9Br-1 2.19 0.37bPd9I -1 2.38 0.37bPd9S -2 2.10 0.37bPd9Se-2 2.22 0.37bPd9Te-2 2.48 0.37bPd9N -3 1.81 0.37bPd9P -3 2.22 0.37bPd9As-3 2.30 0.37bPd9H -1 1.47 0.37bPm3F -1 1.96 0.40pPm3Cl-1 2.45 0.40pPm3Br-1 2.59 0.40pPm3Cl-1 2.82 0.40pPo4O -2 2.19 0.37ePo4F -1 2.38 0.37ePr3O -2 2.1380.37aPr3O -2 2.0980.37aPr3S -2 2.60 0.37bPr3Se-1 2.72 0.37bPr3Te-2 2.90 0.37bPr3F -1 2.0220.37bPr3F -1 1.99 0.40pPr3Cl-1 2.50 0.37bPr3Cl-1 2.47 0.40pPr3Br-1 2.67 0.37bPr3Br-1 2.63 0.40pPr3I -1 2.89 0.37bPr3I -1 2.85 0.40pPr3N -3 2.30 0.37bPr3P -3 2.68 0.37bPr3As-3 2.75 0.37bPr3H -1 2.02 0.37bPt2O -2 1.7680.37bPt2O -2 1.80 0.37ePt2S -2 2.16 0.37ePt2F -1 1.68 0.37bPt2Cl-1 2.05 0.37bPt2Br-1 2.20 0.37ePt2C 2 1.7600.37aPt2N -3 1.81 0.37ePt3O -2 1.87 0.37ePt3Cl-1 2.30 0.37ePt3Br-1 2.47 0.35ePt4O -2 1.8790.37aPt4F -1 1.7590.37bPt4F -1 2.19 0.37ePt4Cl-1 2.17 0.37bPt4Cl-1 2.32 0.37ePt4Br-1 2.6 0.35ePt9Br-1 2.18 0.37bPt9I -1 2.37 0.37bPt9S -2 2.08 0.37bPt9Se-2 2.19 0.37bPt9Te-2 2.45 0.37bPt9N -3 1.77 0.37bPt9P -3 2.19 0.37bPt9As-3 2.26 0.37bPt9H -1 1.40 0.37bPu3O -2 2.11 0.37bPu3O -2 2.14 0.35pPu3F -1 2.00 0.37bPu3F -1 1.99 0.40pPu3Cl-1 2.48 0.37bPu3Cl-1 2.46 0.40pPu3Br-1 2.60 0.40pPu3I -1 2.84 0.40pPu4O -2 2.09 0.35pPu4F -1 1.97 0.40pPu4Cl-1 2.44 0.40pPu5O -2 2.11 0.37ePu5O -2 2.08 0.35pPu5F -1 1.96 0.40pPu6O -2 2.06 0.35pPu6F -1 1.96 0.40pPu7O -2 2.05 0.35pRb1O -2 2.2630.37aRb1O -2 2.0810.41cRb1S -2 2.70 0.37bRb1S -2 2.2990.55cRb1S -2 2.80 0.37eRb1Se-2 2.81 0.37bRb1Se-2 2.3880.58cRb1Te-2 3.00 0.37bRb1Te-2 2.4170.63cRb1F -1 2.16 0.37bRb1F -1 1.9710.41cRb1F -1 2.20 0.37eRb1Cl-1 2.6520.37aRb1Cl-1 2.2650.53cRb1Br-1 2.78 0.37bRb1Br-1 2.3290.57cRb1Br-1 2.86 0.37eRb1I -1 3.01 0.37bRb1I -1 2.4500.63cRb1I -1 3.12 0.37eRb1N -3 2.62 0.37eRb1N -3 2.37 0.37bRb1P -3 2.76 0.37bRb1As-3 2.87 0.37bRb1H -1 2.26 0.37bRe1Cl-1 2.62 0.35eRe3O -2 1.9 0.35eRe3Cl-1 2.23 0.37eRe4F -1 1.81 0.37eRe4Cl-1 2.23 0.37eRe4Br-1 2.35 0.37eRe5O -2 1.86 0.37eRe5Cl-1 2.24 0.37eRe6F -1 1.79 0.37eRe7O -2 1.97 0.37eRe7F -1 1.86 0.37bRe7Cl-1 2.23 0.37bRe9Br-1 2.45 0.37bRe9I -1 2.61 0.37bRe9S -2 2.37 0.37bRe9Se-2 2.50 0.37bRe9Te-2 2.70 0.37bRe9N -3 2.06 0.37bRe9P -3 2.46 0.37bRe9As-3 2.54 0.37bRe9H -1 1.75 0.37bRh3O -2 1.7930.37bRh3F -1 1.71 0.37bRh3Cl-1 2.08 0.37eRh3Cl-1 2.17 0.37bRh3Br-1 2.27 0.35eRh3N -3 1.82 0.35eRh4F -1 1.59 0.37eRh5F -1 1.80 0.37eRh9Br-1 2.25 0.37bRh9I -1 2.48 0.37bRh9S -2 2.15 0.37bRh9Se-1 2.33 0.37bRh9Te-2 2.55 0.37bRh9N -3 1.88 0.37bRh9P -3 2.29 0.37bRh9As-3 2.37 0.37bRh9H -1 1.55 0.37bRu2Se-2 2.11 0.35eRu2F -1 1.84 0.35eRu3O -2 1.77 0.37oRu3S -2 2.20 0.35eRu3F -1 2.12 0.37eRu3Cl-1 2.25 0.37eRu3N -3 1.82 0.35eRu4O -2 1.8340.37bRu4S -2 2.21 0.37eRu4F -1 1.74 0.37bRu4Cl-1 2.21 0.37bRu5O -2 1.90 0.37oRu5F -1 1.82 0.37eRu5Cl-1 2.23 0.35eRu6O -2 1.87 0.35eRu7O -2 1.99 0.37eRu9Br-1 2.26 0.37bRu9I -1 2.48 0.37bRu9S -2 2.16 0.37bRu9Se-2 2.33 0.37bRu9Te-2 2.54 0.37bRu9N -3 1.88 0.37bRu9P -3 2.29 0.37bRu9As-3 2.36 0.37bRu9H -1 1.61 0.37bS 2O -2 1.74 0.37eS 2S -2 2.03 0.37eS 2N -2 1.5970.37aS 2N -3 1.6820.37aS 2S 2 2.10 0.35eS 4O -2 1.6440.37aS 4F -1 1.60 0.37bS 4Cl-1 2.02 0.37bS 4N -3 1.7620.37aS 6O -2 1.6240.37aS 6F -1 1.56 0.37bS 6Cl-1 2.03 0.37bS 6N -3 1.72 0.37eS 9Br-1 2.17 0.37bS 9I -1 2.36 0.37bS 9S -2 2.07 0.37bS 9Se-2 2.21 0.37bS 9Te-2 2.45 0.37bS 9N -3 1.74 0.37bS 9P -3 2.15 0.37bS 9As-3 2.25 0.37bS 9H -1 1.38 0.37bSb3O -2 1.9730.37aSb3S -2 2.4740.37aSb3Se-2 2.60 0.37eSb3F -1 1.8830.37aSb3F -1 1.90 0.37bSb3Cl-1 2.35 0.37bSb3Br-1 2.51 0.37eSb3I -1 2.76 0.37eSb3N -3 2.1080.37dSb5O -2 1.9420.37aSb5F -1 1.7970.37aSb5Cl-1 2.30 0.37bSb5Br-1 2.48 0.37eSb5N -3 1.99 0.35eSb9S -2 2.45 0.37bSb9Se-2 2.57 0.37bSb9Te-2 2.78 0.37bSb9Br-1 2.50 0.37bSb9I -1 2.72 0.37bSb9N -3 2.12 0.37bSb9P -3 2.52 0.37bSb9As-3 2.60 0.37bSb9H -1 2.77 0.37bSc3O -2 1.8490.37aSc3O -2 1.8770.35oSc3S -2 2.3210.37aSc3Se-2 2.44 0.37bSc3Te-2 2.64 0.37bSc3F -1 1.76 0.37bSc3Cl-1 2.36 0.37eSc3Cl-1 2.23 0.37bSc3Br-1 2.38 0.37bSc3I -1 2.59 0.37bSc3N -3 1.98 0.37bSc3P -3 2.40 0.37bSc3As-3 2.48 0.37bSc3H -1 1.68 0.37bSe2S -2 2.21 0.37eSe2Se-2 2.33 0.37eSe4O -2 1.8110.37aSe4F -1 1.73 0.37bSe4Cl-1 2.22 0.37bSe4Br-1 2.43 0.37eSe6O -2 1.7880.37aSe6F -1 1.69 0.37bSe6Cl-1 2.16 0.37bSe6N -3 1.90 0.35eSe9Br-1 2.33 0.37bSe9I -1 2.54 0.37bSe9S -2 2.25 0.37bSe9Se-2 2.36 0.37bSe9Te-2 2.55 0.37bSe9P -3 2.34 0.37bSe9As-3 2.42 0.37bSe9H -1 1.54 0.37bSi4O -2 1.6240.37bSi4O -2 1.6400.37aSi4S -2 2.1260.37aSi4Se-2 2.26 0.37bSi4Te-2 2.49 0.37bSi4F -1 1.58 0.37bSi4Cl-1 2.03 0.37bSi4Br-1 2.20 0.37bSi4I -1 2.41 0.37bSi4C -4 1.8830.37aSi4N -3 1.7240.37aSi4N -3 1.77 0.37bSi4P -3 2.23 0.37bSi4As-3 2.31 0.37bSi4H -1 1.47 0.37bSm3O -2 2.0880.37bSm3O -2 2.0630.37aSm3S -2 2.55 0.37bSm3Se-2 2.67 0.37bSm3Te-2 2.86 0.37bSm3F -1 1.94 0.40pSm3F -1 2.00 0.37eSm3Cl-1 1.9770.37bSm3Cl-1 2.43 0.40pSm3Br-1 2.66 0.37bSm3Br-1 2.58 0.40pSm3I -1 2.84 0.37bSm3I -1 2.80 0.40pSm3N -3 2.24 0.37bSm3P -3 2.63 0.37bSm3As-3 2.70 0.37bSm3H -1 1.96 0.37bSn2O -2 1.94 0.37bSn2S -2 2.44 0.37eSn2F -1 1.9250.37aSn2Cl-1 2.41 0.37eSn3Cl-1 2.36 0.37bSn2Br-1 2.53 0.35dSn2I -1 2.81 0.37eSn2N -3 2.03 0.35eSn4O -2 1.9050.37aSn4S -2 2.3990.37aSn4Se-2 2.51 0.37eSn4F -1 1.8430.37aSn4Cl-1 2.2760.37aSn4Br-1 2.40 0.37eSn4N -3 2.03 0.35eSn9Br-1 2.55 0.37bSn9I -1 2.76 0.37bSn9S -2 2.39 0.37aSn9S -2 2.45 0.37bSn9Se-2 2.59 0.37bSn9Te-2 2.76 0.37bSn9N -3 2.06 0.37aSn9N -3 2.14 0.37bSn9P -3 2.45 0.37bSn9As-3 2.62 0.37bSn9H -1 1.85 0.37bSr2O -2 2.1180.37aSr2S -2 2.59 0.37bSr2S -2 2.65 0.37eSr2Se-2 2.72 0.37bSr2Te-2 2.87 0.37bSr2Te-2 2.06 0.37eSr2F -1 2.0190.37bSr2Cl-1 2.51 0.37bSr2Br-1 2.68 0.37bSr2I -1 2.88 0.37bSr2N -3 2.23 0.37bSr2P -3 2.67 0.37bSr2As-3 2.76 0.37bSr2H -1 2.01 0.37bTa4O -2 2.29 0.37eTa5O -2 1.9200.37aTa5S -2 2.47 0.37eTa5F -1 1.88 0.37bTa5Cl-1 2.30 0.37bTa9Br-1 2.45 0.37bTa9I -1 2.66 0.37bTa9S -2 2.39 0.37bTa9Se-2 2.51 0.37bTa9Te-2 2.70 0.37bTa9N -3 2.01 0.37bTa9P -3 2.47 0.37bTa9As-3 2.55 0.37bTa9H -1 1.76 0.37bTb3O -2 2.0320.37aTb3O -2 2.0490.37bTb3O -2 2.0130.37aTb3S -2 2.51 0.37bTb3Se-2 2.63 0.37bTb3Te-2 2.82 0.37bTb3F -1 1.9360.37bTb3F -1 1.90 0.40pTb3Cl-1 2.4270.37bTb3Cl-1 2.39 0.40pTb3Br-1 2.58 0.37bTb3Br-1 2.54 0.40pTb3I -1 2.80 0.37bTb3I -1 2.77 0.40pTb3N -3 2.20 0.37bTb3P -3 2.59 0.37bTb3As-3 2.66 0.37bTb3H -1 1.91 0.37bTc4F -1 1.88 0.40pTc4Cl-1 2.21 0.37eTc7O -2 1.90 0.37eTe4O -2 1.9770.37aTe4S -2 2.44 0.37eTe4F -1 1.87 0.37bTe4Cl-1 2.37 0.37bTe4Br-1 2.55 0.37eTe4I -1 2.7870.37eTe6O -2 1.9170.37aTe6F -1 1.82 0.37bTe6Cl-1 2.30 0.37bTe9Br-1 2.53 0.37bTe9I -1 2.76 0.37bTe9S -2 2.45 0.37bTe9Se-2 2.53 0.37bTe9Te-2 2.76 0.37bTe9N -3 2.12 0.37bTe9P -3 2.52 0.37bTe9As-3 2.60 0.37bTe9H -1 1.83 0.37bTh4O -2 2.1670.37bTh4O -2 2.18 0.35pTh4S -2 2.64 0.37bTh4Se-2 2.76 0.37bTh4Te-2 2.94 0.37bTh4F -1 2.0680.37aTh4F -1 2.05 0.40pTh4Cl-1 2.55 0.37bTh4Cl-1 2.52 0.40pTh4Br-1 2.71 0.37bTh4Br-1 2.68 0.40pTh4I -1 2.93 0.37bTh4I -1 2.92 0.40pTh4I -1 2.96 0.37eTh4N -3 2.34 0.37bTh4P -3 2.73 0.37bTh4As-3 2.80 0.37bTh4H -1 2.07 0.37bTi2F -1 2.15 0.37eTi2Cl-1 2.31 0.37eTi2Br-1 2.49 0.37eTi3O -2 1.7910.37bTi3S -2 2.11 0.37eTi3F -1 1.7230.37bTi3Cl-1 2.22 0.37eTi3Cl-1 2.17 0.37bTi3I -1 2.52 0.37eTi4O -2 1.8150.37aTi4O -2 1.78 0.43oTi4S -2 2.29 0.37eTi4F -1 1.76 0.37bTi4Cl-1 2.19 0.37bTi4Br-1 2.36 0.37eTi9O -2 1.7900.37kTi9Cl-1 2.1840.37kTi9Br-1 2.32 0.37bTi9I -1 2.54 0.37bTi9S -2 2.24 0.37bTi9Se-2 2.38 0.37bTi9Te-2 2.60 0.37bTi9N -3 1.93 0.37bTi9N -3 1.9060.37kTi9P -3 2.36 0.37bTi9As-3 2.42 0.37bTi9H -1 1.61 0.37bTl1O -2 2.1240.37aTl1O -2 2.1720.37bTl1O -2 1.9270.50aTl1S -2 2.5450.37aTl1F -1 2.15 0.37bTl1Cl-1 2.56 0.37bTl1Cl-1 2.61 0.37eTl1Br-1 2.69 0.37eTl1I -1 2.8220.37aTl3O -2 2.0030.37bTl3F -1 1.88 0.37bTl3Cl-1 2.32 0.37bTl3Br-1 2.65 0.35eTl9Br-1 2.70 0.37bTl9I -1 2.91 0.37bTl9S -2 2.63 0.37bTl9Se-2 2.70 0.37bTl9Te-2 2.93 0.37bTl9N -3 2.29 0.37bTl9P -3 2.71 0.37bTl9As-3 2.79 0.37bTl9H -1 2.05 0.37bTm3O -2 2.0000.37bTm3O -2 1.9680.37aTm3O -2 1.93 0.37eTm3S -2 2.45 0.37bTm3Se-2 2.58 0.37bTm3Te-2 2.77 0.37bTm3F -1 1.8420.37bTm3F -1 1.86 0.40pTm3F -1 1.91 0.37eTm3Cl-1 2.38 0.37bTm3Cl-1 2.35 0.40pTm3Br-1 2.53 0.37bTm3Br-1 2.50 0.40pTm3I -1 2.74 0.37bTm3I -1 2.74 0.40pTm3N -3 2.14 0.37bTm3P -3 2.53 0.37bTm3As-3 2.62 0.37bTm3H -1 1.85 0.37bU 2O -1 2.08 0.37eU 3S -2 2.54 0.37eU 3F -1 2.02 0.40pU 3F -1 2.09 0.37eU 3Cl-1 2.49 0.40pU 3Br-1 2.64 0.40pU 3I -1 2.87 0.40pU 4O -2 2.1120.37bU 4O -2 2.13 0.35pU 4S -2 2.55 0.37eU 4F -1 2.0380.37aU 4F -1 2.0340.37bU 4F -1 2.00 0.40pU 4Cl-1 2.47 0.40pU 4Br-1 2.60 0.40pU 4Br-1 2.61 0.37eU 4I -1 2.88 0.37eU 4N -3 2.18 0.37eU 5O -2 2.0750.37bU 5O -2 2.10 0.35pU 5F -1 1.9660.37bU 5F -1 1.99 0.40pU 5Cl-1 2.46 0.37bU 5Cl-1 2.43 0.40pU 5Br-1 2.7 0.35eU 6O -2 2.0510.51rU 6O -2 2.0750.37aU 6O -2 2.08 0.35pU 6F -1 1.98 0.40pU 6Cl-1 2.42 0.40pU 6N -3 1.93 0.35eU 9Br-1 2.63 0.37bU 9I -1 2.84 0.37bU 9S -2 2.56 0.37bU 9Se-2 2.70 0.37bU 9Te-2 2.86 0.37bU 9N -3 2.24 0.37bU 9P -3 2.64 0.37bU 9As-3 2.72 0.37bU 9H -1 1.97 0.37bV 1O -2 1.88 0.37eV 1Cl-1 2.00 0.35eV 2O -2 1.70 0.37eV 2S -2 2.11 0.37eV 2F -1 2.16 0.37eV 2Cl-1 2.44 0.37eV 3O -2 1.7430.37aV 3O -2 1.7490.37jV 3S -2 2.17 0.37eV 3S -2 2.1850.37jV 3F -1 1.7020.37bV 3Cl-1 2.19 0.37bV 3Br-1 2.33 0.35eV 3N -3 1.8130.37jV 3N -3 1.84 0.35eV 4O -2 1.7840.37aV 4O -2 1.7800.37jV 4O -2 1.7350.37jV 4S -2 2.2260.37jV 4S -2 2.1810.37jV 4S -2 2.24 0.37eV 4F -1 1.70 0.37bV 4Cl-1 2.16 0.37bV 4N -3 1.8750.37jV 5O -2 1.8030.37aV 5O -2 1.7990.37xV 5S -2 2.25 0.37eV 5F -1 1.70 0.37eV 5Cl-1 2.16 0.37bV 9O -2 1.81 0.34oV 9Br-1 2.30 0.37bV 9I -1 2.51 0.37bV 9S -2 2.23 0.37bV 9Se-2 2.33 0.37bV 9Te-2 2.57 0.37bV 9N -3 1.86 0.37bV 9P -3 2.31 0.37bV 9As-3 2.39 0.37bV 9H -1 1.58 0.37bW 5O -2 1.89 0.37eW 6O -2 1.9170.37aW 6O -2 1.9160.41xW 6O -2 1.9210.37bW 6F -1 1.83 0.37bW 6Cl-1 2.27 0.37bW 9Br-1 2.45 0.37bW 9I -1 2.66 0.37bW 9S -2 2.39 0.37bW 9Se-2 2.51 0.37bW 9Te-2 2.71 0.37bW 9N -3 2.06 0.37bW 9P -3 2.46 0.37bW 9As-3 2.54 0.37bW 9H -1 1.76 0.37bXe2O -2 2.05 0.35eXe2F -1 2.02 0.37eXe4F -1 1.93 0.37eXe6O -2 2.00 0.37eXe6F -1 1.89 0.37eXe8O -2 1.94 0.37eY 3O -2 2.0190.37aY 3O -2 2.0140.37bY 3S -2 2.48 0.37bY 3Se-2 2.61 0.37bY 3Te-2 2.80 0.37bY 3F -1 1.9040.37bY 3F -1 1.87 0.37eY 3Cl-1 2.40 0.37bY 3Br-1 2.55 0.37bY 3I -1 2.77 0.37bY 3N -3 2.17 0.37bY 3P -3 2.57 0.37bY 3As-3 2.64 0.37bY 3H -1 1.86 0.37bYb3O -2 1.9650.37aYb3O -2 1.9850.37bYb3O -2 1.9540.37aYb3S -2 2.43 0.37bYb3Se-2 2.56 0.37bYb3Te-2 2.76 0.37bYb3F -1 1.8750.37bYb3F -1 1.85 0.40pYb3F -1 1.90 0.37eYb3Cl-1 2.3710.37bYb3Cl-1 2.34 0.40pYb3Br-1 2.4510.37bYb3Br-1 2.49 0.40pYb3I -1 2.72 0.37bYb3I -1 2.74 0.40pYb3N -3 2.12 0.37bYb3P -3 2.53 0.37bYb3As-3 2.59 0.37bYb3H -1 1.82 0.37bZn2O -2 1.7040.37aZn2O -2 1.6750.39oZn2S -2 2.09 0.37bZn2Se-2 2.22 0.37bZn2Te-2 2.45 0.37bZn2F -1 1.62 0.37bZn2F -1 1.67 0.37eZn2Cl-1 2.01 0.37bZn2Br-1 2.15 0.37bZn2I -1 2.36 0.37bZn2N -3 1.72 0.37eZn2P -3 2.15 0.37bZn2As-3 2.24 0.37bZn2H -1 1.42 0.37bZr2O -2 2.34 0.37eZr2F -1 2.24 0.37eZr2Cl-1 2.58 0.37eZr4C -4 2.03 0.37*Zr4O -2 1.9280.37aZr4O -2 1.9370.37bZr4S -2 2.41 0.37bZr4Se-2 2.53 0.37bZr4Te-2 2.67 0.37bZr4F -1 1.8460.37aZr4F -1 1.8540.37bZr4Cl-1 2.33 0.37bZr4Br-1 2.48 0.37bZr4I -1 2.69 0.37bZr4N -3 2.11 0.37bZr4N -3 2.15 0.37eZr4P -3 2.52 0.37bZr4As-3 2.57 0.37bZr4H -1 1.79 0.37b_atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 _atom_site_attached_hydrogens _atom_site_calc_attached_atom _atom_site_calc_flag _atom_site_Cartn_x _atom_site_Cartn_y _atom_site_Cartn_z _atom_site_chemical_conn_number _atom_site_constraints _atom_site_description _atom_site_disorder_group _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_label _atom_site_label_component_0 _atom_site_label_component_1 _atom_site_label_component_2 _atom_site_label_component_3 _atom_site_label_component_4 _atom_site_label_component_5 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32. -62m 622 -3m.6/mmm .3. .32 .-3. .3. .32 .-3. .3. .32 .-3.?ӗ999?ٿgJQ0:_ۿ?R>'张90) Set Probability Level (Def=50) SET IPR/PAR/IGBL/GL nr val Set Parameter Values SET PRINTER LEVEL lev Set Print Level (0/1/2/3/4) SET LABEL SIZE (size) Set Label Size (ADP) SET WINDOW fraction Set X-Window Size CALC SOLV Look for Solvent Acc Regions (LIST) Print Sections CALC VOID (PROBE r) (PSTEP n) Look for holes (LIST) Print Sections CALC SQUEEZE (ncyc) Handle Solvent Area CALC FCF Generate Fo^2/Fc^2 CIF ABSG mu (n1 n2 n3) (NOCHECK) Gaussian Abs. Corr. ABST mu (NOCHECK) Analytical Abs. Corr. TABLE (SU/CIF/AC/JA/IC) Generate Publication Tables (NOHATOM) Exclude H-Atoms (NORESIDUE) No Residue Split-up JOIN at1 at2 (DASH/LDASH) Add (DASHED) Bond to PLOT List DETACH at1 at2 Delete Bond from PLOT List DEFINE at1 TO at2 ..aTn Add BOND to Center-of-Grav. (DASH/LDASH) (Optionally (long)dashed) RADII BONDS (NORMAL bt r/ Modify Normal Bond radii TO METAL bt r/ Modify radii to metals TO H bt r/ Modify radii involving H ALL bt r/LIST) Set ALL radii / List Radii (-6 < bt < 6, radii in Ang MENU (ON/OFF) X-Window Menu On/Off ELLIPSOID (C/H/Other) Modify ellipsoid plot types type (lines) (type = 0/1) CONTOUR (FO/DIFF/SQUEEZE) Contour Plot (Fo=default) TNCP 3 non-collinear points abcd ax + by + cz = d BIS bisect PERP Perp. to the plane 3 points ANGLE atom-name1 atom-name2 atom-name3 ANGSTROM (scale) ARU (color)(aru1 (aru2) ..(resd)) ARU NONE/UNIQUE/INTER/RESTORE ATOM atom-name x y z (pop sigx sigy sigz sigpop) BOX (ON/OFF[ON]) (SHRINK shr) (RATIO ratio) BWC TYPE atom-type bwc (atom-type bwc ..) BWC (on/off) CELL (wavelength) a b c alpha beta gamma COLOR BLACK/RED/GREEN/BLUE/YELLOW/ORANGE/VIOLET/BROWN COLOR TYPE atom-type col (atom-type col ..) COLOR RESD (ON/OFF) COLOR ARU (ON/OFF) COLOR (ON/OFF) COORD atom-name CPK (SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (STICK) (SPOT) CROT(X/Y/Z)(M) (step (nstep)) (COLOR[off]) DEFINE Me# TO atom-name1 atom-name2 atom-name3 ... DEFINE TO/CG atom-name1 atom-name2 atom-name3 ... DELETE atom-type/atom-name .../aru DETACH (atom-name/atom-type (TO) atom-name/atom-type) DIR DIST atom-name1 atom-name2 (aru) END/ENDS ENTRY (nr/refcode) EXCLUDE atom-names/atom-types/ALL/NONE/ORIG/UNIQUE/ INTER/ZOMBIES/aru/resd GEOM atom-name INCLUDE atom-names/atom-types/ALL/NONE/ORIG/UNIQUE/ INTER/ZOMBIES/aru/resd INORG JOIN RADII (UNIQUE (EXPAND) (NOMOVE)) (TOLE tole) ((TOL tol)/(n1 r1 n2 r2 ...)) JOIN RADII INTER (HBONDS/XBONDS)(EXPAND) (TOL tol)/(n1 r1 n2 r2 ...) JOIN atom-name TO atom-name(s) (aru) JOIN atom-names/atom-types JOIN (NONE/INTRA) LABEL atname1(aru) (atname2(aru)) (...) (attype3(aru)) (..) LABEL (ON/OFF)/ALL/NONE/(UNITCELL) (ATOMS) (ARU) ((NO)PARENTHESES) (FULL/NUM) LATT (P/A/B/C/I/F) (C/A) LIST (ATOMS)(BONDS)(GRAPHICS)(LINES)(MATR)(ARU)(STATUS)(TYPES) LIST ATOM (atom-name/atom-type/INTER)/(RESD nr) LIST BOND (atom-name1 atom-name2/INTER)/(RESD nr) LIST CELL/SYMM/FLAGS LIST PAR (nr1 (nr2)) LIST IPR (nr1 (nr2)) MONO (PERSP d) NOMOVE (OFF) NOSORT OMIT OUTSIDE (xmin xmax ymin ymax zmin zmax/atom-name rad/0) OMIT aru ...(resd) ORGA OVERLAP (MARGIN mrg) (SHADOW shad)((ON/OFF)/BA/BB[ON]) PACK PLAN h k l d1 d2 RANGE xmin .. zmax (atom-name) PACK (RANGE xmin xmax ymin ymax zmin zmax (atom-name)) PLOT (DISPLAY/META) (LIST) (3/2) PUT ARU/ATOM/atom-name/atom-type/OR/OA/OB/OC pos. (atom-name/atom-type/OR/OA/OB/OC position .. ) position: N, NE, E, SE, S, SW, W, NW, NUCL, AUTO QUIT/EXIT RADII ATOMS COVALENT/CPK/AUTO/ALL r RADII ATOMS atom-type1 r1 (atom-type2 r2 ... ) RADII ATOMS atom-name1 r1 (atom-name2 r2 ... ) RADII BONDS (DASH) ALL r n RADII BONDS (DASH) TO atom-name/atom-type r n RADII BONDS (DASH) atom-name1 atom-name2 r n RADII BONDS (DASH) INTER/NORMAL r n RADII BONDS TAPER t RENAME (atom-name/atom-type)/(at1 at2 (at3 at4 ..)) RESET RETRACE LABELS ((n) (d)) ROD (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) SAVE (AUTO) SEGMENT (plotstep (substep)) SET (IPR/PAR) nr val SET WINDOW fraction SIZE sz (RATIO ra) (SCALE sc) (CHAR ch) (TITLE ti) SOLID (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) SPGR space-group-name STEREO (SMALL) (RG/GR/RB/BR/CROSSED) (PERSP d) STICK (COLOR) STRAW (NUCL/SHADE (a1 a2 (d))/ COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR (n)/SEGMENT/ BLACK/BWCOL/DOTS/GLOBE/CROSS/PARAL/MERID) (SPOT) STOP SYMM symmetry-operator TITL text TORSION atom-name1 atom-name2 atom-name3 atom-name4 UNITCELL (OFF/ON) (rbo nli) UNLABEL (atom-names/atom-types/ALL/(UNITCELL) (ATOMS) (ARU) VIEW MATRIX r11,r12, .. ,r33 (rotations) VIEW MIN (rotations) VIEW UNIT (rotations) VIEW XO/YO/ZO (rotations) VIEW AFACE/BFACE/CFACE (rotations) VIEW ALIGN atom-name1 atom-name2 (ARU) WITH XP/YP (rotations) VIEW DIRECTION x y z (rotations) VIEW LINE atom-name1 atom-name2 (ARU/rotations) VIEW BISECT atom-name1 atom-name2 atom-name3 (rotations) VIEW PERP atom-name1 atom-name2 atom-name3 (rotations) VIEW CURRENT (rotations) VIEW INVERT (rotations) rotations: (XROT xr)(YROT yr)(ZROT zr)(LROT lr x y z)(INVERT) (OROT or x y z)(PROT pr x y z)(BROT br at-name1 at-name2) XROT xr YROT yr ZROT zr P 1 P -1 P 2 P 21 C 2 P m P c C m C c P 2/m P 21/m C 2/m P 2/c P 21/c C 2/c P 2 2 2 P 2 2 21 P 21 21 2 P 21 21 21C 2 2 21 C 2 2 2 F 2 2 2 I 2 2 2 I 21 21 21P m m 2 P m c 21 P c c 2 P m a 2 P c a 21 P n c 2 P m n 21 P b a 2 P n a 21 P n n 2 C m m 2 C m c 21 C c c 2 A m m 2 A b m 2 A m a 2 A b a 2 F m m 2 F d d 2 I m m 2 I b a 2 I m a 2 P m m m P n n n P c c m P b a n P m m a P n n a P m n a P c c a P b a m P c c n P b c m P n n m P m m n P b c n P b c a P n m a C m c m C m c a C m m m C c c m C m m a C c c a F m m m F d d d I m m m I b a m I b c a I m m a P 4 P 41 P 42 I 4 I 41 P -4 I -4 P 4/m P 42/m P 4/n P 42/n I 4/m I 41/a P 4 2 2 P 4 21 2 P 41 2 2 P 41 21 2 P 42 2 2 P 42 21 2 I 4 2 2 I 41 2 2 P 4 m m P 4 b m P 42 c m P 42 n m P 4 c c P 4 n c P 42 m c P 42 b c I 4 m m I 4 c m I 41 m d I 41 c d P -4 2 m P -4 2 c P -4 21 m P -4 21 c P -4 m 2 P -4 c 2 P -4 b 2 P -4 n 2 I -4 m 2 I -4 c 2 I -4 2 m I -4 2 d P 4/m m m P 4/m c c P 4/n b m P 4/n n c P 4/m b m P 4/m n c P 4/n m m P 4/n c c P 42/m m cP 42/m c mP 42/n b cP 42/n n mP 42/m b cP 42/m n mP 42/n m cP 42/n c mI 4/m m m I 4/m c m I 41/a m dI 41/a c dP 3 P 31 R 3 P -3 R -3 P 3 1 2 P 3 2 1 P 31 1 2 P 31 2 1 R 3 2 P 3 m 1 P 3 1 m P 3 c 1 P 3 1 c R 3 m R 3 c P -3 1 m P -3 1 c P -3 m 1 P -3 c 1 R -3 m R -3 c P 6 P 61 P 62 P 63 P -6 P 6/m P 63/m P 6 2 2 P 61 2 2 P 62 2 2 P 63 2 2 P 6 m m P 6 c c P 63 c m P 63 m c P -6 m 2 P -6 c 2 P -6 2 m P -6 2 c P 6/m m m P 6/m c c P 63/m c mP 63/m m cP 2 3 F 2 3 I 2 3 P 21 3 I 21 3 P m -3 P n -3 F m -3 F d -3 I m -3 P a -3 I a -3 P 4 3 2 P 42 3 2 F 4 3 2 F 41 3 2 I 4 3 2 P 41 3 2 I 41 3 2 P -4 3 m F -4 3 m I -4 3 m P -4 3 n F -4 3 c I -4 3 d P m -3 m P n -3 n P m -3 n P n -3 m F m -3 m F m -3 c F d -3 m F d -3 c I m -3 m I a -3 d 2 21 M N A B C 2/M 21/M 2/A 2/B 2/C 2/N 21/A 21/B 21/C 21/N 2 M N A 2/M 2/A 2/N 2 M N B 2/M 2/B 2/N 2 M N C 2/M 2/C 2/N 2 M A B C 2/M 2/A 2/B 2/C Triclinic aP Monoclinic mP Monoclinic mC Monoclinic mC(I)Orthorhombic oP Orthorhombic oC Orthorhombic oF Orthorhombic oI Tetragonal tP Tetragonal tI Hexagonal hP Rhombohedral hR Cubic cP Cubic cF Cubic cI amothcPABCFIRH HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLrTuD 0 1/2 1/4 3/4 1/8 3/8 5/8 7/8 1/3 2/3 1/6 5/6 1/81/43/81/25/83/47/81/32/31/2 1/2 1/20 1/2 1/21/2 0 1/21/2 1/2 0 1/2 0 0 0 1/2 0 0 0 1/20 0 0 1/4 1/4 1/21/4 1/4 0 1/4 1/4 3/41/4 1/4 1/41/4 3/4 1/43/4 1/4 1/41/2 1/2 1/40 1/2 1/41/2 0 1/40 0 1/41/4 1/4 1/23/4 1/4 1/23/4 1/4 0 1/4 1/4 0 1/4 3/4 0 1/4 0 0 1/4 0 1/20 1/4 1/40 1/4 3/41/8 1/8 1/81/4 0 1/41/8 1/8 5/80 1/2 3/41/4 3/4/1/20 1/4 1/80 1/4 5/81/4 3/4 3/43/4 1/4 3/40 3/4 1/80 1/4 3/81/3 2/3 0 1/3 2/3 1/22/3 1/3 0 2/3 1/3 1/21/3 2/3 1/42/3 1/3 1/41/3 2/3 3/43/4 3/4 3/45/8 5/8 5/81/4 1/2 0 3/8 3/8 3/87/8 7/8 7/81/8 0 1/45/8 0 1/43/8 0 1/47/8 0 1/40 3/4 1/41/2 1/4 3/47/8 1/8 1/8x 1/2 1/2x 1/2 0 x 0 1/2x 0 0 x 1/4 1/4x 0 1/4x 1/4 3/4x 1/2 1/4x 1/4 1/2x 1/4 0 x 1/8 1/8x 1/4 1/8x 3/4 1/4x 0 1/3x 0 5/6x 0 2/3x 0 1/61/2 y 1/20 y 1/21/2 y 0 0 y 0 1/2 y 1/40 y 1/41/4 y 1/41/4 y 0 3/4 y 1/41/4 y 1/21/8 y 1/81/2 1/2 z 0 1/2 z 1/2 0 z 0 0 z 1/4 1/4 z 0 1/4 z 1/4 3/4 z 1/4 1/2 z 1/4 0 z 1/8 1/8 z 3/4 1/4 z 1/3 2/3 z 2/3 1/3 z x y 1/2x y 0 x y 1/4x 1/2 z x 0 z x 1/4 z 1/2 y z 0 y z 1/4 y z x x 0 x x 1/2 x x 1/4 x x 3/4 x x 3/8 x x 5/8 x -x 0 x -x 1/2 x -x 1/4 x -x 1/3 x -x 2/3 x -x 1/6 x -x 5/6 x 1/2+x 1/4 x 1/2+x 1/2 x 1/2+x 0 x 1/2-x 1/4 x 1/4+x 1/8 x 1/4+x 7/8 x 2x 0 x 2x 1/2 x 2x 1/4 x 2x 3/4 0 y y 1/2 y y 1/4 y y 0 y -y 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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 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2 C B C 2 C B C C 2 A A C 2 A F M M 2 F M M 2 F 2 M M F 2 M M F M 2 M F M 2 M F D D 2 F D D 2 F 2 D D F 2 D D F D 2 D F D 2 D I M M 2 I M M 2 I 2 M M I 2 M M I M 2 M I M 2 M I B A 2 I B A 2 I 2 C B I 2 C B I C 2 A I C 2 A I M A 2 I B M 2 I 2 M B I 2 C M I C 2 M I M 2 A P C C M P C C M P M A A P M A A P B M B P B M B P B A N P B A N P N C B P N C B P C N A P C N A P M M A P M M B P B M M P C M M P M C M P M A M P N N A P N N B P B N N P C N N P N C N P N A N P M N A P N M B P B M N P C N M P N C M P M A N P C C A P C C B P B A A P C A A P B C B P B A B P B A M P B A M P M C B P M C B P C M A P C M A P C C N P C C N P N A A P N A A P B N B P B N B P B C M P C A M P M C A P M A B P B M A P C M B P N N M P N N M P M N N P M N N P N M N P N M N P M M N P M M N P N M M P N M M P M N M P M N M P B C N P C A N P N C A P N A B P B N A P C N B P B C A P C A B P B C A P C A B P B C A P C A B P N M A P M N B P B N M P C M N P M C N P N A M C M C M C C M M A M M A A M A M B B M M B M M B C M C A C C M B A B M A A C A M B B C M B M A B C M M M C M M M A M M M A M M M B M M M B M M M C C C M C C C M A M A A A M A A B B M B B B M B C M M A C M M B A B M M A C M M B M C M B M A M C C C A C C C B A B A A A C A A B B C B B B A B F D D D F D D D:2F D D D F D D D:2F D D D F D D D:2I B A M I B A M I M C B I M C B I C M A I C M A I B C A I C A B I B C A I C A B I B C A I C A B I M M A I M M B I B M M I C M M I M C M I M A M ABC BA-CCAB -CBABCA A-CBP2221:2P2122 P2122:2P2212 P2212:2P22121 P21221 A2122 A2122:2B2212 B2212:2C2221:2A222 B222 P2mm Pm2m Pcm21 P21ma P21am Pb21m Pm21b P2aa Pb2b Pbm2 P2mb P2cm Pc2m Pm2a Pbc21 P21ab P21ca Pc21b Pb21a Pcn2 P2na P2an Pb2n Pn2b Pnm21 P21mn P21nm Pn21m Pm21n P2cb Pc2a Pbn21 P21nb P21cn Pc21n Pn21a P2nn Pn2n A2mm Bm2m Ccm21 A21ma A21am Bb21m Bm21b A2aa Bb2b Bmm2 B2mm C2mm Cm2m Am2m Bma2 B2cm C2mb Cm2a Ac2m Bbm2 B2mb C2cm Cc2m Am2a Bba2 B2cb C2cb Cc2a Ac2a F2mm Fm2m F2dd Fd2d I2mm Im2m I2cb Ic2a Ibm2 I2mb I2cm Ic2m Im2a Pmaa Pbmb Pncb Pcna Pmmb Pbmm Pcmm 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 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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 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