1CELMAP. ------------------------------------------------------- CELMAP PREPARES CRYSTAL STRUCTURE DATA INPUT FOR PROGRAMS EWALD, CNINDO, MINDO3, AND ORTEP-II ROBERT M. METZGER, DEPT. OF CHEMISTRY, UNIV. OF ALABAMA TUSCALOOSA AL 35487-0336, USA TEL. 1-(205)-348-5952, FAX 1-(205)-348-9104 LAST CHANGE 10 OCT 2020 ------------------------------------------------------- DATE (YYYYMMDD)=20201023 TIME (HHMMSS.SSS)=215931.099 ------------------------------------------------------- CARD READER INPUT ON FORTRAN LOGICAL 5 LINE PRINTER OUTPUT ON FORTRAN LOGICAL 6 TAPE OUTPUT FOR PROGRAM EWALD ON FORTRAN LOGICAL 7 TAPE OUTPUT FOR PROGRAM CNINDO = FORTRAN LOGICAL LCINDO OPTIONAL OUTPUT:PROGRAM ORTEP2 = FORTRAN LOGICAL LORTEP SCRATCH TAPE (SUBR.MULTS) = FORTRAN LOGICAL LAUX01 SCRATCH TAPE (SUBR.PLOTIT,FINDH,XRDATA) ON FORTR. LAUX02 (LCINDO=LORTEP=LAUX01=LAUX02=0 UNLESS REDEFINED BELOW) ------------------------------------------------------- 1CELMAP RUN FOR: RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). 0INPUT DATA : ------------------------------------------------------------------------------- NOSPGP= -14SPGPID=P2-1/C IGRPCK=1NEQUIV= 4NZED= 4NATMAU= 21 IPLOTS=1IDISTN=0IRIGID=1IRIGFX=1IFRCEL=0IRIGFU=0IRIGOK=0IANGST=0 NBODY1=1NBODY2=0NBODY3=0NBODY4=0NBODY5=1NBODY6=0NBODY7=0NBODY8=0NBODY9=0 B1= 2.00B2= 0.00B3= 0.00B4= 0.00B5= 2.00B6= 0.00B7= 0.00B8= 0.00B9= 0.00 INEEDH=0ILSQPL=0RTRANS= 0.000ITWIST=0ISQUEZ=0INUCEL=0IROTMU=0 IEWALD=1LCINDO=1IORTEP=0 ILODIM=0INTRHO=0NCENTR= 0IFREEZ=0IXHPUL=0 NATMUL= 15NCHRGS= 1NFUCHS= 0NATPOL= 11NTENSR=1NDIPOL= 3NREPUL= 0 ------------------------------------------------------------------------------- *** SCRATCH TAPE ON FORTRAN LOGICAL 2 *** TAPE OUTPUT FOR CNINDO ON FORTRAN LOGICAL 8 *** SOFAR: CELMAP STORAGE= 96000 4-BYTE WORDS, NEEDS= 5986 WORDS *** A= 7.1869998B= 12.3470001C= 13.0810003 ALPHA= 90.0000000BETA= 98.8799973GAMMA= 90.0000000 AMIN= 0.00000BMIN= 0.00000CMIN= 0.00000 AMAX= 1.00000BMAX= 1.00000CMAX= 1.00000 AADD= 0.00000BADD= 0.00000CADD= 0.00000 1 RB 0.240540 0.510760 -0.003560 1 0 0 0 0 2 N1 0.063510 0.076690 -0.317570 5 7 0 0 0 3 C2 0.091500 0.101420 -0.232110 0 6 0 0 0 4 C3 0.125690 0.129450 -0.125260 0 6 0 0 0 5 C4 0.057980 0.231390 -0.098220 0 6 0 0 0 6 N5 0.003750 0.314470 -0.074800 0 7 0 0 0 7 C6 0.207450 0.054290 -0.049210 0 6 1 5 0 8 C7 0.226720 0.079650 0.058260 0 6 0 0 0 9 C8 0.304440 0.006360 0.131620 0 6 0 0 0 10 C9 0.367580 -0.097100 0.102670 0 6 0 0 0 11 C10 0.347080 -0.122320 -0.004390 0 6 1 1 0 12 C11 0.268990 -0.049120 -0.077750 0 6 0 0 0 13 N12 0.545510 -0.364530 0.128130 0 7 0 0 0 14 C13 0.502350 -0.278610 0.150440 0 6 0 0 0 15 C14 0.447990 -0.173690 0.177750 0 6 0 0 0 16 C15 0.467190 -0.151920 0.284840 0 6 0 0 0 17 N16 0.483860 -0.134280 0.372470 0 7 0 0 0 18 H17 0.180590 0.156830 0.082190 0 1 0 0 0 19 H18 0.318510 0.027760 0.212130 0 1 0 0 0 20 H19 0.393010 -0.199610 -0.028410 0 1 0 0 0 21 H20 0.254980 -0.070420 -0.158300 0 1 0 0 0 1 0.0000+X 0.0000+Y 0.0000+Z 2 0.0000-X 0.0000-Y 0.0000-Z 3 0.0000-X 0.5000+Y 0.5000-Z 4 0.0000+X 0.5000-Y 0.5000+Z 1CELMAP RUN FOR : RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). NUMBER OF ATOMS IN ASYMMETRIC UNIT : NATMAU = 21 NUMBER OF EQUIVALENT POSITIONS IN UNIT CELL : NEQUIV = 4 NUMBER OF FORMULA UNITS IN THE UNIT CELL : NZED = 4 0NATMUL= 15=NUMBER OF ATOM MULTIPLIERS: ------------------------------------------------------------------------------- NCHRGS= 1=NUMBER OF FRACTIONAL POINT CHARGE MODELS (ONE PER ATOM); OF THESE: THE FIRST NFUCHS= 0 ARE FUCHS-TYPE METAL CHARGES NATPOL= 11=NUMBER OF LONDON DISPERSION (VAN DER WAALS) MULTIPLIERS; OF THESE: THE FIRST NVWDLS-9*NTENSR ARE SCALAR POLARIZABILITIES (ONE PER ATOM) THE LAST 9*(NTENSR= 1 ARE POLARIZABILITY TENSOR TERMS (NINE PER ATOM)) NDIPOL= 3=NUMBER OF ATOMIC DIPOLE MOMENT MULTIPLIERS (THREE PER ATOM) NREPUL= 0=NUMBER OF GILBERT-TYPE REPULSION PARAMETERS (TWO PER ATOM) ------------------------------------------------------------------------------- 0THE DIRECT LATTICE UNIT CELL SIDES ARE: A= 0.7187000D+01 ANGSTROMS, B= 0.1234700D+02 ANGSTROMS, C= 0.1308100D+02 ANGSTROMS. THE DIRECT LATTICE UNIT CELL ANGLES ARE: ALPHA= 0.9000000D+02 DEGREES BETA = 0.9888000D+02 DEGREES GAMMA= 0.9000000D+02 DEGREES. EACH ATOMIC REDUCED COORDINATE WILL BE DISPLACED (FOR EWALD) BY AADD= 0.0000000D+00 ALONG THE A-AXIS BY BADD= 0.0000000D+00 ALONG THE B-AXIS AND BY CADD= 0.0000000D+00 ALONG THE C-AXIS THE UNIT CELL SIZE LIMITS (REDUCED COORDINATES) GO FROM AMIN= 0.0000000D+00 TO AMAX= 0.1000000D+01 ALONG THE A-AXIS AND FROM BMIN= 0.0000000D+00 TO BMAX= 0.1000000D+01 ALONG THE B-AXIS AND FROM CMIN= 0.0000000D+00 TO CMAX= 0.1000000D+01 ALONG THE C-AXIS 0THE INPUT ATOM REDUCED COORDINATES ARE: NO. NAME X/A Y/B Z/C ION AT.NO. IPLANE IDO IHYD ------------------------------------------------------------------------------- 1 RB 0.240540 0.510760 -0.003560 1 37 0 0 0 2 N1 0.063510 0.076690 -0.317570 5 7 0 0 0 3 C2 0.091500 0.101420 -0.232110 0 6 0 0 0 4 C3 0.125690 0.129449 -0.125259 0 6 0 0 0 5 C4 0.057980 0.231390 -0.098220 0 6 0 0 0 6 N5 0.003750 0.314470 -0.074800 0 7 0 0 0 7 C6 0.207450 0.054290 -0.049210 0 6 1 5 0 8 C7 0.226720 0.079650 0.058260 0 6 0 0 0 9 C8 0.304440 0.006360 0.131620 0 6 0 0 0 10 C9 0.367580 -0.097100 0.102670 0 6 0 0 0 11 C10 0.347080 -0.122320 -0.004390 0 6 1 1 0 12 C11 0.268990 -0.049120 -0.077750 0 6 0 0 0 13 N12 0.545510 -0.364530 0.128130 0 7 0 0 0 14 C13 0.502349 -0.278610 0.150440 0 6 0 0 0 15 C14 0.447990 -0.173690 0.177750 0 6 0 0 0 16 C15 0.467190 -0.151920 0.284840 0 6 0 0 0 17 N16 0.483860 -0.134280 0.372470 0 7 0 0 0 18 H17 0.180590 0.156830 0.082190 0 1 0 0 0 19 H18 0.318510 0.027760 0.212130 0 1 0 0 0 20 H19 0.393010 -0.199610 -0.028410 0 1 0 0 0 21 H20 0.254980 -0.070420 -0.158300 0 1 0 0 0 ------------------------------------------------------------------------------- 0NIGGLI MATRIX: ------------------------------------------------------------------------------- A.A= 51.652969 B.B= 152.448409 C.C= 171.112561 B.C= 0.000000 A.C= -14.512388 C.A= 0.000000 ------------------------------------------------------------------------------- NIGGLI MATRICES (P=POS.,N=NEG.RED.FORM) AND MATRICES FOR DELAUNAY REDUCTION (/A/=ABS(A)) ------------------------------------------------------------------------------- NO. BRAVAIS A.A B.B C.C B.C A.C A.B TRANSFORMATION LATTICE MX: RED.->CONV. --- ------- --- --- --- ------ ------ ------ ---------------- 1P CUBIC F A.A A.A A.A A.A/2 A.A/2 A.A/2 1-11/11-1/-111 2P RHOMBO.R A.A A.A A.A A.A A.A A.A 1-10/-101/-1-1-1 3N CUBIC P A.A A.A A.A 0 0 0 100/010/001 4N RHOMBO.R A.A A.A A.A -/A.A/ -/A.A/ -/A.A/ 1-10/-101/-1-1-1 5N CUBIC I A.A A.A A.A -A.A/3 -A.A/3 -A.A/3 101/110/011 6N TETRAG.I A.A A.A A.A 0 0 -A.A 011/101/110 7N TETRAG.I A.A A.A A.A -A.A 0 0 101/110/011 8N ORTHOR.I A.A A.A A.A -A.A -A.A A.A -1-10/-10-1/0-1-1 9P RHOMBO.R A.A A.A C.C A.A/2 A.A/2 A.A/2 100/-110/-1-13 10P MONOCL.C A.A A.A C.C A.C A.C A.A 110/1-10/00-1 11N TETRAG.P A.A A.A C.C 0 0 0 100/010/001 12N HEXAG. P A.A A.A C.C 0 0 -A.A/2 100/010/001 13N ORTHOR.C A.A A.A C.C 0 0 -/A.A/ 110/-110/001 14N MONOCL.C A.A A.A C.C -/A.C/ -/A.C/ -/A.A/ 110/-110/001 15N TETRAG.I A.A A.A C.C -A.A/2 -A.A/2 0 100/010/112 16N ORTHOR.F A.A A.A C.C -/A.C/ -/A.C/ -A.A+ -1-10/1-10/112 2/B.C/ 17N MONOCL.I A.A A.A C.C -/A.C/ -/A.C/ -A.A -10-1/-1-10/011 -2/A.C/ 18P TETRAG.I A.A B.B B.B A.A/2 A.A/2 A.A/2 0-11/0-1-1/100 19P ORTHOR.I A.A B.B B.B B.B A.A/2 A.A/2-100/0-11/-111 20P MONOCL.C A.A B.B B.B B.B A.B A.B 011/01-1/-100 21N TETRAG.P A.A B.B B.B 0 0 0 010/001/100 22N HEXAG P A.A B.B B.B -B.B/2 0 0 010/001/100 23N ORTHOR.C A.A B.B B.B -/B.C/ 0 0 011/0-11/100 24N RHOMBO.R A.A B.B B.B -B.B/2 -A.A/3 -A.A/3 121/0-11/100 +A.A/6 25N MONOCL.C A.A B.B B.B -/B.B/ -/A.B/ -/A.B/ 011/0-11/100 26P ORTHOR.F A.A B.B C.C A.A/4 A.A/2 A.A/2 100/-120/-102 27P MONOCL.I A.A B.B C.C B.C A.A/2 A.A/2 0-11/-100/1-1-1 28P MONOCL.C A.A B.B C.C A.B/2 A.A/2 A.B -100/-102/010 29P MONOCL.C A.A B.B C.C A.C/2 A.C A.A/2 100/1-20/00-1 30P MONOCL.C A.A B.B C.C B.B/2 A.B/2 A.B 010/01-2/-100 31P TRICLI.P A.A B.B C.C B.C A.C A.B 100/010/001 32N ORTHOR.P A.A B.B C.C 0 0 0 100/010/001 33N MONOCL.P A.A B.B C.C 0 -/A.C/ 0 100/010/001 34N MONOCL.P A.A B.B C.C 0 0 -/A.B/ -100/00-1/0-10 35N MONOCL.P A.A B.B C.C -/B.C/ 0 0 0-10/-100/00-1 36N ORTHOR.C A.A B.B C.C 0 -A.A/2 0 100/-10-2/010 37N MONOCL.C A.A B.B C.C -/B.C/ -A.A/2 0 102/100/010 38N ORTHOR.C A.A B.B C.C 0 0 -A.A/2-100/120/00-1 39N MONOCL.C A.A B.B C.C -/B.C/ 0 -A.A/2-1-20/-100/00-1 40N ORTHOR.C A.A B.B C.C -B.B/2 0 0 0-10/012/-100 41N MONOCL.C A.A B.B C.C -B.B/2 -/A.C/ 0 0-1-2/0-10/-100 42N ORTHOR.I A.A B.B C.C -B.B/2 -A.A/2 0 -100/0-10/112 43N MONOCL.I A.A B.B C.C -B.B/2 -A.A -/A.B/2-100/-1-1-2/0-10 + + /A.B//2 /A.B//2 44N TRICLI.P A.A B.B C.C -/B.C/ -/A.C/ -/A.B/ 100/010/001 ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). THE CRYSTAL BELONGS TO SPACE GROUP P2-1/C (NUMBER -14 IN THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) THERE ARE NEQUIV= 4 SYMMETRY OPERATORS, AS FOLLOWS: I= NEW X= NEW Y= NEW Z= ------------------------------------------------------------------- 1 0.00000000+X 0.00000000+Y 0.00000000+Z 2 0.00000000-X 0.00000000-Y 0.00000000-Z 3 0.00000000-X 0.50000000+Y 0.50000000-Z 4 0.00000000+X 0.50000000-Y 0.50000000+Z ------------------------------------------------------------------- NOTE: ORIGIN AT 0THE MATRIX FOR GROUP MULTIPLICATION OF THE CRYSTAL SYMMETRY OPERATORS IS: ------------------------------------------------------------------------------- 1 2 3 4 2 1 4 3 3 4 1 2 4 3 2 1 ------------------------------------------------------------------------------- 0RIGID BODY NUMBER 1 WILL BE ASSEMBLED. MAX.BOND DIST.= 0.20000D+01 ANGSTROMS RIGID BODY NUMBER 1 IS DEFINED TO CONTAIN ATOM NUMBER 1 TITLED RB 0RIGID BODY NUMBER 5 WILL BE ASSEMBLED. MAX.BOND DIST.= 0.20000D+01 ANGSTROMS RIGID BODY NUMBER 5 IS DEFINED TO CONTAIN ATOM NUMBER 2 TITLED N1 RIGID BODY COORDINATES FOR CNINDO (QCPE 141) WILL BE WRITTEN ON FORTRAN LOGICAL LCINDO= 8 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). CELMAP FOUND NATOMS= 84 UNIQUE ATOMS. *** FINAL: CELMAP STORAGE= 96000 4-BYTE WORDS, NEEDS= 8446 WORDS *** 0THE CRYSTAL IS NON-ORTHOGONAL:HEXAGONAL, RHOMBOHEDRAL MONOCLINIC, OR TRICLINIC THE UNIT CELL VOLUME IS VOLUME= 0.1146866992114391D+04 CUBIC ANGSTROMS. 0THE CUBE ROOT OF THE UNIT CELL VOLUME IS DALETH= 0.1046737261874072D+02 0COS(ALPHA)= 0.0000000000000000D+00 COS(BETA )=-0.1543655138302710D+00 COS(GAMMA)= 0.0000000000000000D+00 SIN(GAMMA)= 0.1000000000000000D+01 WURZEL = 0.9880138096908951D+00 0IN OUR CARTESIAN (ORTHOGONALIZED) COORDINATE SYSTEM THE COMPONENTS OF THE DIRECT LATTICE VECTORS ARE (ANGSTROMS): ------------------------------------------------------------------------------- AX = 0.7187000000D+01 AY = 0.0000000000D+00 AZ= 0 BX = 0 BY = 0.1234700000D+02 BZ= 0 CX =-0.2019255286D+01 CY = 0.0000000000D+00 CZ = 0.1292420864D+02 ------------------------------------------------------------------------------- 0THE RECIPROCAL LATTICE VECTOR COMPONENTS ARE (1/ANGSTROMS): ASX= 0.1391401141D+00 ASY= 0 ASZ= 0.2173900303D-01 BSX= 0.0000000000D+00 BSY= 0.8099133393D-01 BSZ= 0.0000000000D+00 CSX= 0 CSY= 0 CSZ= 0.7737417644D-01 ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). CELMAP CARTESIAN COORDINATE SYSTEM: ------------------------------------------------------------------------------- INPUT OBLIQUE COORDINATE SYSTEM: UNIT VECTORS (EA,EB,EC) ARE ALONG CRYSTALLOGRAPHIC A, B, AND C AXES RESPECTIVELY THE CELMAP CARTESIAN COORDINATE SYSTEM HAS UNIT VECTORS (EX,EY,EZ) DEFINED: EY IS ALONG B AXIS EZ IS ALONG EA CROSS EB, I.E. ALONG THE C STAR AXIS EX IS IN (EA,EB) PLANE: EX=EA/SIN(GAMMA)-EB*COS(GAMMA)/SIN(GAMMA), EY=EB, EZ=EA*(COS(GAMMA)*COS(ALPHA)-COS(BETA))/(WURZEL*SIN(GAMMA)) +EB*(COS(BETA)*COS(GAMMA)-COS(ALPHA))/(WURZEL*SIN(GAMMA)) +EC*SIN(GAMMA)/WURZEL, WHERE: WURZEL=SQRT(1-COS(ALPHA)**2-COS(BETA)**2-COS(GAMMA)**2 +2*COS(ALPHA)*COS(BETA)*COS(GAMMA)) ------------------------------------------------------------------------------- THUS: XCART=( 0.7187000000D+01)*ARED +(-0.2019255286D+01)*CRED, YCART=( 0.0000000000D+00)*ARED+( 0.1234700000D+02)*BRED+( 0.0000000000D+00)*CRED ZCART= ( 0.1292420864D+02)*CRED ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). UNIT CELL CONTENTS: AT. ATOM REDUCED OBLIQUE COORDS CARTESIAN COORDINATES (ANGSTROMS) NO. NAME X/A Y/B Z/C XCART YCART ZCART SYM --- ---- -------- -------- -------- -------- -------- -------- -- 1 RB 0.240540 0.510760 0.996440 -0.283306 6.306354 12.878199 1 2 RB 0.759460 0.489240 0.003560 5.451050 6.040646 0.046010 2 3 RB 0.759460 0.010760 0.503560 4.441423 0.132854 6.508114 3 4 RB 0.240540 0.989240 0.496440 0.726322 12.214147 6.416094 4 5 N1 0.063510 0.076690 0.682430 -0.921554 0.946891 8.819868 1 6 N1 0.936490 0.923310 0.317570 6.089299 11.400108 4.104341 2 7 N1 0.936490 0.576690 0.817570 5.079671 7.120391 10.566445 3 8 N1 0.063510 0.423310 0.182430 0.088074 5.226609 2.357763 4 9 C2 0.091500 0.101420 0.767890 -0.892955 1.252233 9.924371 1 10 C2 0.908500 0.898580 0.232110 6.060700 11.094768 2.999838 2 11 C2 0.908500 0.601420 0.732110 5.051073 7.425733 9.461943 3 12 C2 0.091500 0.398580 0.267890 0.116672 4.921267 3.462266 4 13 C3 0.125690 0.129449 0.874741 -0.862991 1.598307 11.305335 1 14 C3 0.874310 0.870551 0.125259 6.030736 10.748693 1.618873 2 15 C3 0.874310 0.629449 0.625259 5.021109 7.771807 8.080977 3 16 C3 0.125690 0.370551 0.374741 0.146636 4.575193 4.843231 4 17 C4 0.057980 0.231390 0.901780 -1.404222 2.856972 11.654793 1 18 C4 0.942020 0.768610 0.098220 6.571967 9.490027 1.269416 2 19 C4 0.942020 0.731390 0.598220 5.562339 9.030473 7.731520 3 20 C4 0.057980 0.268610 0.401780 -0.394594 3.316528 5.192688 4 21 N5 0.003750 0.314470 0.925200 -1.841264 3.882761 11.957478 1 22 N5 0.996250 0.685530 0.074800 7.009008 8.464239 0.966731 2 23 N5 0.996250 0.814470 0.574800 5.999381 10.056261 7.428835 3 24 N5 0.003750 0.185530 0.425200 -0.831636 2.290739 5.495374 4 25 C6 0.207450 0.054290 0.950790 -0.428945 0.670319 12.288208 1 26 C6 0.792550 0.945710 0.049210 5.596689 11.676682 0.636000 2 27 C6 0.792550 0.554290 0.549210 4.587062 6.843819 7.098104 3 28 C6 0.207450 0.445710 0.450790 0.580683 5.503181 5.826104 4 29 C7 0.226720 0.079650 0.058260 1.511795 0.983439 0.752964 1 30 C7 0.773280 0.920350 0.941740 3.655950 11.363562 12.171245 2 31 C7 0.773280 0.579650 0.441740 4.665577 7.156939 5.709140 3 32 C7 0.226720 0.420350 0.558260 0.502167 5.190062 7.215069 4 33 C8 0.304440 0.006360 0.131620 1.922236 0.078527 1.701084 1 34 C8 0.695560 0.993640 0.868380 3.245509 12.268473 11.223125 2 35 C8 0.695560 0.506360 0.368380 4.255136 6.252027 4.761020 3 36 C8 0.304440 0.493640 0.631620 0.912608 6.094973 8.163189 4 37 C9 0.367580 0.902900 0.102670 2.434480 11.148107 1.326928 1 38 C9 0.632420 0.097100 0.897330 2.733264 1.198894 11.597281 2 39 C9 0.632420 0.402900 0.397330 3.742892 4.974607 5.135176 3 40 C9 0.367580 0.597100 0.602670 1.424853 7.372394 7.789033 4 41 C10 0.347080 0.877680 0.995610 0.484073 10.836715 12.867472 1 42 C10 0.652920 0.122320 0.004390 4.683671 1.510285 0.056737 2 43 C10 0.652920 0.377680 0.504390 3.674044 4.663215 6.518842 3 44 C10 0.347080 0.622320 0.495610 1.493701 7.683785 6.405367 4 45 C11 0.268990 0.950880 0.922250 0.070973 11.740516 11.919352 1 46 C11 0.731010 0.049120 0.077750 5.096772 0.606485 1.004857 2 47 C11 0.731010 0.450880 0.577750 4.087144 5.567015 7.466961 3 48 C11 0.268990 0.549120 0.422250 1.080601 6.779984 5.457247 4 49 N12 0.545510 0.635470 0.128130 3.661853 7.846148 1.655979 1 50 N12 0.454490 0.364530 0.871870 1.505892 4.500852 11.268229 2 51 N12 0.454490 0.135470 0.371870 2.515519 1.672648 4.806126 3 52 N12 0.545510 0.864530 0.628130 2.652225 10.674352 8.118083 4 53 C13 0.502349 0.721390 0.150440 3.306606 8.907002 1.944318 1 54 C13 0.497651 0.278610 0.849560 1.861139 3.439998 10.979891 2 55 C13 0.497651 0.221390 0.349560 2.870767 2.733502 4.517787 3 56 C13 0.502349 0.778610 0.650440 2.296978 9.613498 8.406423 4 57 C14 0.447990 0.826310 0.177750 2.860781 10.202450 2.297278 1 58 C14 0.552010 0.173690 0.822250 2.306963 2.144550 10.626930 2 59 C14 0.552010 0.326310 0.322250 3.316591 4.028950 4.164826 3 60 C14 0.447990 0.673690 0.677750 1.851154 8.318050 8.759382 4 61 C15 0.467190 0.848080 0.284840 2.782530 10.471244 3.681332 1 62 C15 0.532810 0.151920 0.715160 2.385215 1.875756 9.242877 2 63 C15 0.532810 0.348080 0.215160 3.394842 4.297744 2.780773 3 64 C15 0.467190 0.651920 0.784840 1.772902 8.049256 10.143435 4 65 N16 0.483860 0.865720 0.372470 2.725390 10.689045 4.813880 1 66 N16 0.516140 0.134280 0.627530 2.442355 1.657955 8.110329 2 67 N16 0.516140 0.365720 0.127530 3.451982 4.515545 1.648224 3 68 N16 0.483860 0.634280 0.872470 1.715762 7.831455 11.275985 4 69 H17 0.180590 0.156830 0.082190 1.131938 1.936380 1.062241 1 70 H17 0.819410 0.843170 0.917810 4.035807 10.410620 11.861968 2 71 H17 0.819410 0.656830 0.417810 5.045434 8.109880 5.399864 3 72 H17 0.180590 0.343170 0.582190 0.122310 4.237120 7.524345 4 73 H18 0.318510 0.027760 0.212130 1.860787 0.342753 2.741612 1 74 H18 0.681490 0.972240 0.787870 3.306958 12.004248 10.182596 2 75 H18 0.681490 0.527760 0.287870 4.316586 6.516253 3.720492 3 76 H18 0.318510 0.472240 0.712130 0.851159 5.830747 9.203716 4 77 H19 0.393010 0.800390 0.971590 0.862675 9.882416 12.557032 1 78 H19 0.606990 0.199610 0.028410 4.305070 2.464585 0.367177 2 79 H19 0.606990 0.300390 0.528410 3.295442 3.708915 6.829281 3 80 H19 0.393010 0.699610 0.471590 1.872302 8.638084 6.094928 4 81 H20 0.254980 0.929580 0.841700 0.132934 11.477524 10.878306 1 82 H20 0.745020 0.070420 0.158300 5.034811 0.869476 2.045902 2 83 H20 0.745020 0.429580 0.658300 4.025183 5.304024 8.508006 3 84 H20 0.254980 0.570420 0.341700 1.142562 7.042976 4.416202 4 CELL EDGES: 555 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 556 00C 0.000000 0.000000 1.000000 -2.019255 0.000000 12.924209 565 0B0 0.000000 1.000000 0.000000 0.000000 12.347000 0.000000 566 0BC 0.000000 1.000000 1.000000 -2.019255 12.347000 12.924209 655 A00 1.000000 0.000000 0.000000 7.187000 0.000000 0.000000 656 A0C 1.000000 0.000000 1.000000 5.167745 0.000000 12.924209 665 AB0 1.000000 1.000000 0.000000 7.187000 12.347000 0.000000 666 ABC 1.000000 1.000000 1.000000 5.167745 12.347000 12.924209 RELATIVE MOLAR MASS OF UNIT CELL CONTENTS= 1158.63276 G/MOL NUMBER OF ASYMMETRIC UNITS PER CELL= NZED= 4 RELATIVE MOLAR MASS OF ASYMMETRIC UNIT = 289.65819 G/MOL SUM OF NUCLEAR CHARGES PER CELL =F(0,0,0)= 564 ELECTRONS/CELL CALCULATED DENSITY= 1.62371 G/CM**3 1FIRST NUMERIC PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND XAXIS DOWN THE PAGE SCALE ACROSS IS 8.871 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 5.322 SPACES PER ANGSTROM ( X AXIS). 1 2 3 4 5 6 7 8 .........Y........Y........Y........Y........Y........Y........Y.......Y.... .*556 *21 . -2X X . . . *17 . . . . *5 . -1X *9 *13 *24 X . . . *25 *20 . . *1 . .*555 . 0X *72*16* *12;8 X . . . *32*28 . . . . * *76;36 . . *69 * *48;84 . 1X X . *29 *50 *40*44 . . *68 . . * *33;73 *54 *64* . . 2X X . * * *66;62;58 . . *51 . . *38 . . *55 . 3X X . *79* *59;63 . . *67 . . *43*39 *49 . . . . * *83;47 . 4X *78 *35*75 X . *3 . . *42 * *27;31 . . . . *46*82 *7 *11*15*71 5X*656 X . *2 . . . . . . . 6X X . . . . . . . . . .* 7X*655 X .........Y........Y........Y........Y........Y........Y........Y.......Y.... 1 2 3 4 5 6 7 8 1SECOND NUMERIC PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 6.319 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 3.791 SPACES PER ANGSTROM ( Z AXIS). 1 2 3 4 5 6 7 8 9 10 11 .......Y.....Y.....Y......Y.....Y.....Y......Y.....Y.....Y......Y.....Y..... .*655,555 *42 *2 . . *78 . . *29 * . *46 *22 . 1Z *69 *18 Z . *37 . .*33 *67 *49 *14 . . *82 *53 . 2Z *8 *57 Z . . . *73 *63 . . *10 . 3Z Z . *12 *61 . . *75 . . *59 *6. 4Z *84 Z . *55 . . *51 *16 *35 *65 . 5Z *20 *39 Z . *24 *48 *71 . . *31 . . *28 . 6Z *80 Z . *3 *43 *44 . . *79 . . *27 . 7Z *32 Z . *72 *47 *23 . . *40 *19 . . *66 *36 *15 *52 . 8Z *56 Z . *83 . . *5 *60 . . *76 . 9Z *62 *11 Z . . . *9 . 10Z *64 Z . . . *58 *7 . . *54 *81 11Z *13 *50 *68 Z . *38 . . *17 *70 . . *21 * 12Z *25 *3Z . *77 . . *1 *41 . .*656,556 . .......Y.....Y.....Y......Y.....Y.....Y......Y.....Y.....Y......Y.....Y..... 1 2 3 4 5 6 7 8 9 10 11 1THIRD NUMERIC PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 6.319 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 3.791 SPACES PER ANGSTROM ( Z AXIS). 2 -1 0 1 2 3 4 5 6 7 .X.....X.....X......X.....X.....X......X.....X.....X.....X... . *565,555 *42 *2 *665,655 . *78 . . *29 *26 . . *46 *22 1Z *69 *18 Z . *37 . . *33 **67;49 *14 . . *53 *82 . 2Z *8 *57 Z . . . *73 *63 . . *10 . 3Z Z . *12 *61 . . *75 . . *59 *6 . 4Z *84 Z . *55 . . *16 **51;65 *35 . 5Z *20 *39 Z . *24 *48 *71 . . *31 . . *28 . 6Z *80 Z . *4 *44 *43 *3 . . *79 . . *27 . 7Z *32 Z . *72 *47 *23 . . *40 *19 . . *36 * *66;52 *15 . 8Z *56 Z . *83 . . *5 *60 . . *76 . 9Z *62 *11 Z . . . *9 . 10Z *64 *74 Z . . . *58 *7 . . *81 *54 . 11Z *13 * *50;68 *34 Z . *38 . . *17 *70 . . *21 *45 . 12Z *25 *30 Z . *77 . . *1 *41 . .*566,556 *666,656 . .X.....X.....X......X.....X.....X......X.....X.....X.....X... 2 -1 0 1 2 3 4 5 6 7 1FIRST ALPHANUM PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND XAXIS DOWN THE PAGE SCALE ACROSS IS 8.871 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 5.322 SPACES PER ANGSTROM ( X AXIS). 1 2 3 4 5 6 7 8 .........Y........Y........Y........Y........Y........Y........Y.......Y.... .*00C *N5 . -2X X . . . *C4 . . . . *N1 . -1X *C2*C3 *N5 X . . . *C6 *C4 . . *RB . .*000 . 0X * *C3* *H17;C2;N1 X . . . *C7*C6 . . . . * *H18;C8 . . *H17 * *C11;H20 . 1X X . *C7 *N12 *C9*C10 . . *N16 . . * *C8;H18 *C13 * * . . 2X X . * * *N16;C15;C14 . . *N12 . . *C9 . . *C13 . 3X X . * * *H19;C14;C15 . . *N16 . . * *C10;C9 *N12. . . . * *H20;C11 . 4X *H19 *C8*H18 X . *RB . . *C10 * *C6;C7 . . . . * *C11;H20 *N1*C2*C3*H17 5X*A0C X . *RB . . . . . . . 6X X . . . . . . . . . .* 7X*A00 X .........Y........Y........Y........Y........Y........Y........Y.......Y.... 1 2 3 4 5 6 7 8 1SECOND ALPHANUM PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 6.319 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 3.791 SPACES PER ANGSTROM ( Z AXIS). 1 2 3 4 5 6 7 8 9 10 11 .......Y.....Y.....Y......Y.....Y.....Y......Y.....Y.....Y......Y.....Y..... .*A00,000 *C10 *RB . . *H19 . . *C7 * . *C11 *N5 . 1Z *H17 *C4 Z . *C9 . .*C8 *N16 *N12 *C3 . . *H20 *C13 . 2Z *N1 *C14 Z . . . *H18 *C15 . . *C2 . 3Z Z . *C2 *C15 . . *H18 . . *C14 *N1 4Z *H20 Z . *C13 . . *N12 *C3 *C8 *N16 . 5Z *C4 *C9 Z . *N5 *C11 *H17 . . *C7 . . *C6 . 6Z *H19 Z . *RB *C10 *C10 . . *H19 . . *C6 . 7Z *C7 Z . *H17 *C11 *N5 . . *C9 *C4 . . *N16 *C8 *C3 *N12 . 8Z *C13 Z . *H20 . . *N1 *C14 . . *H18 . 9Z *C15 *C2 Z . . . *C2 . 10Z *C15 Z . . . *C14 *N1 . . *C13 *. 11Z *C3 *N12 *N16 Z . *C9 . . *C4 *H17 . . *N5 * 12Z *C6 *CZ . *H19 . . *RB *C10 . RUN ERROR (PLOTIT 911): MORE THAN 8 POINTS OVERLAP AT LINE NUMBER LINNOW= 50 1THIRD ALPHANUM PLOT OF UNIT CELL FOR RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 6.319 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 3.791 SPACES PER ANGSTROM ( Z AXIS). 2 -1 0 1 2 3 4 5 6 7 .X.....X.....X......X.....X.....X......X.....X.....X.....X... . *0B0,000 *C10 *RB *AB0,A00 . *H19 . . *C7 *C6 . . *C11 *N5 1Z *H17 *C4 Z . *C9 . . *C8 **N16;N12 *C3 . . *C13 *H20 . 2Z *N1 *C14 Z . . . *H18 *C15 . . *C2 . 3Z Z . *C2 *C15 . . *H18 . . *C14 *N1 . 4Z *H20 Z . *C13 . . *C3 **N12;N16 *C8 . 5Z *C4 *C9 Z . *N5 *C11 *H17 . . *C7 . . *C6 . 6Z *H19 Z . *RB *C10 *C10 *RB . . *H19 . . *C6 . 7Z *C7 Z . *H17 *C11 *N5 . . *C9 *C4 . . *C8 * *N16;N12 *C3 . 8Z *C13 Z . *H20 . . *N1 *C14 . . *H18 . 9Z *C15 *C2 Z . . . *C2 . 10Z *C15 *H18 Z . . . *C14 *N1 . . *H20 *C13 . 11Z *C3 * *N12;N16 *C8 Z . *C9 . . *C4 *H17 . . *N5 *C11 . 12Z *C6 *C7 Z . *H19 . . *RB *C10 . .*0BC,00C *ABC,A0C . .X.....X.....X......X.....X.....X......X.....X.....X.....X... 2 -1 0 1 2 3 4 5 6 7 COORDINATION AROUND ATOM 1 RB OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- N16 68 2.981492 COORD.NO.= 1 N12 49 2.996137 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 5 N1 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C2 9 1.146288 COORD.NO.= 1 H20 81 2.940800 COORD.NO.= 1 C3 13 2.570082 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 9 C2 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- N1 5 1.146288 COORD.NO.= 1 C6 25 2.478237 COORD.NO.= 1 C3 13 1.423983 COORD.NO.= 1 H20 81 2.542457 COORD.NO.= 1 C4 17 2.414735 COORD.NO.= 1 C11 45 2.892047 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 13 C3 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C4 17 1.413962 COORD.NO.= 1 N5 21 2.569249 COORD.NO.= 1 C6 25 1.419718 COORD.NO.= 1 N1 5 2.570082 COORD.NO.= 1 C2 9 1.423983 COORD.NO.= 1 H20 81 2.695213 COORD.NO.= 1 C11 45 2.471924 COORD.NO.= 1 H17 69 2.702454 COORD.NO.= 1 C7 29 2.475900 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 17 C4 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- N5 21 1.155364 COORD.NO.= 1 C6 25 2.476658 COORD.NO.= 1 C3 13 1.413962 COORD.NO.= 1 H17 69 2.559551 COORD.NO.= 1 C2 9 2.414735 COORD.NO.= 1 C7 29 2.899022 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 21 N5 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C4 17 1.155364 COORD.NO.= 1 H17 69 2.969030 COORD.NO.= 1 C3 13 2.569249 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 25 C6 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C3 13 1.419718 COORD.NO.= 1 C8 33 2.433589 COORD.NO.= 1 C11 45 1.419929 COORD.NO.= 1 C10 41 2.433964 COORD.NO.= 1 C7 29 1.425984 COORD.NO.= 1 C4 17 2.476658 COORD.NO.= 1 H20 81 2.162059 COORD.NO.= 1 C2 9 2.478237 COORD.NO.= 1 H17 69 2.167265 COORD.NO.= 1 C9 37 2.838955 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 29 C7 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- H17 69 1.071466 COORD.NO.= 1 C11 45 2.439749 COORD.NO.= 1 C8 33 1.373411 COORD.NO.= 1 C3 13 2.475900 COORD.NO.= 1 C6 25 1.425984 COORD.NO.= 1 C10 41 2.803108 COORD.NO.= 1 H18 73 2.118253 COORD.NO.= 1 C4 17 2.899022 COORD.NO.= 1 C9 37 2.437900 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 33 C8 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- H18 73 1.075309 COORD.NO.= 1 C10 41 2.439657 COORD.NO.= 1 C7 29 1.373411 COORD.NO.= 1 C14 57 2.485636 COORD.NO.= 1 C9 37 1.426250 COORD.NO.= 1 C11 45 2.796352 COORD.NO.= 1 H17 69 2.117619 COORD.NO.= 1 C15 61 2.912165 COORD.NO.= 1 C6 25 2.433589 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 37 C9 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C10 41 1.419942 COORD.NO.= 1 C11 45 2.430367 COORD.NO.= 1 C14 57 1.420414 COORD.NO.= 1 C7 29 2.437900 COORD.NO.= 1 C8 33 1.426250 COORD.NO.= 1 C15 61 2.474368 COORD.NO.= 1 H19 77 2.161522 COORD.NO.= 1 C13 53 2.482804 COORD.NO.= 1 H18 73 2.169592 COORD.NO.= 1 C6 25 2.838955 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 41 C10 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- H19 77 1.072567 COORD.NO.= 1 C8 33 2.439657 COORD.NO.= 1 C11 45 1.373477 COORD.NO.= 1 C14 57 2.464032 COORD.NO.= 1 C9 37 1.419942 COORD.NO.= 1 C7 29 2.803108 COORD.NO.= 1 H20 81 2.119130 COORD.NO.= 1 C13 53 2.893660 COORD.NO.= 1 C6 25 2.433964 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 45 C11 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- H20 81 1.075536 COORD.NO.= 1 C7 29 2.439749 COORD.NO.= 1 C10 41 1.373477 COORD.NO.= 1 C3 13 2.471924 COORD.NO.= 1 C6 25 1.419929 COORD.NO.= 1 C8 33 2.796352 COORD.NO.= 1 H19 77 2.118009 COORD.NO.= 1 C2 9 2.892047 COORD.NO.= 1 C9 37 2.430367 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 49 N12 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C13 53 1.155315 COORD.NO.= 1 H19 77 2.974529 COORD.NO.= 1 H18 75 2.541557 COORD.NO.= 1 RB 1 2.996137 COORD.NO.= 1 C14 57 2.570046 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 53 C13 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- N12 49 1.155315 COORD.NO.= 1 C9 37 2.482804 COORD.NO.= 1 C14 57 1.414752 COORD.NO.= 1 H19 77 2.544560 COORD.NO.= 1 C15 61 2.395563 COORD.NO.= 1 C10 41 2.893660 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 57 C14 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C15 61 1.412082 COORD.NO.= 1 N16 65 2.566786 COORD.NO.= 1 C13 53 1.414752 COORD.NO.= 1 N12 49 2.570046 COORD.NO.= 1 C9 37 1.420414 COORD.NO.= 1 H19 77 2.683689 COORD.NO.= 1 C10 41 2.464032 COORD.NO.= 1 H18 73 2.717370 COORD.NO.= 1 C8 33 2.485636 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 61 C15 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- N16 65 1.154716 COORD.NO.= 1 C9 37 2.474368 COORD.NO.= 1 C14 57 1.412082 COORD.NO.= 1 H18 73 2.579625 COORD.NO.= 1 C13 53 2.395563 COORD.NO.= 1 C8 33 2.912165 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 65 N16 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C15 61 1.154716 COORD.NO.= 1 C14 57 2.566786 COORD.NO.= 1 H19 80 2.564230 COORD.NO.= 1 RB 4 2.981492 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 69 H17 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C7 29 1.071466 COORD.NO.= 1 C4 17 2.559551 COORD.NO.= 1 C8 33 2.117619 COORD.NO.= 1 C3 13 2.702454 COORD.NO.= 1 C6 25 2.167265 COORD.NO.= 1 N5 21 2.969030 COORD.NO.= 1 H18 73 2.427171 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 73 H18 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C8 33 1.075309 COORD.NO.= 1 N12 51 2.541557 COORD.NO.= 1 C7 29 2.118253 COORD.NO.= 1 C15 61 2.579625 COORD.NO.= 1 C9 37 2.169592 COORD.NO.= 1 C14 57 2.717370 COORD.NO.= 1 H17 69 2.427171 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 77 H19 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C10 41 1.072567 COORD.NO.= 1 C13 53 2.544560 COORD.NO.= 1 C11 45 2.118009 COORD.NO.= 1 N16 68 2.564230 COORD.NO.= 1 C9 37 2.161522 COORD.NO.= 1 C14 57 2.683689 COORD.NO.= 1 H20 81 2.427965 COORD.NO.= 1 N12 49 2.974529 COORD.NO.= 1 ------------------------------------------------------------------------------- COORDINATION AROUND ATOM 81 H20 OF THE ZEROTH CELL UP TO 0.3000D+01 ANGSTROMS ------------------------------------------------------------------------------- C11 45 1.075536 COORD.NO.= 1 C2 9 2.542457 COORD.NO.= 1 C10 41 2.119130 COORD.NO.= 1 C3 13 2.695213 COORD.NO.= 1 C6 25 2.162059 COORD.NO.= 1 N1 5 2.940800 COORD.NO.= 1 H19 77 2.427965 COORD.NO.= 1 ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). RIGID-BODY ANALYSIS: ------------------------------------------------------------------------------- ATOM 1( RB ) IN THE ZEROTH UNIT CELL AND THE INPUT ASYMMETRIC UNIT BELONGS TO RIGID BODY NUMBER 1 ATOM 5( N1 ) IN THE ZEROTH UNIT CELL AND THE INPUT ASYMMETRIC UNIT BELONGS TO RIGID BODY NUMBER 5 RIGID BODY 1: 1 ATOMS, CENTERED AT: 0.24054D+00 0.51076D+00 0.99644D+00 4 SUCH BODIES/CELL; CHECKSUM= 4 RIGID BODY 5: 20 ATOMS, CENTERED AT: 0.28293D+00 -0.23165D-01 0.10267D+01 4 SUCH BODIES/CELL; CHECKSUM= 84 RIGID BODY 1 CONTAINS 1 ATOMS. THERE ARE 4 SUCH BODIES PER UNIT CELL RIGID BODY 5 CONTAINS 20 ATOMS. THERE ARE 4 SUCH BODIES PER UNIT CELL 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). CARTESIAN (ANGSTROMS) COORDINATES OF CONNECTED ATOMS FOR RIGID BODY NUMBER 1 ------------------------------------------------------------------------------- NO.NAM RBIAIBICIS X/A Y/B Z/C X(ANGSTR) Y(ANGSTR) Z(ANGSTR) ------------------------------------------------------------------------------- 1 RB 1 0 0 0 1 0.24054 0.51076 0.99644 -0.283306 6.306354 12.878199 37 ------------------------------------------------------------------------------- BOND DISTANCES (ANGSTROMS) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- BOND ANGLES (DEGREES) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TORSION ANGLES (DEGREES) ------------------------------------------------------------------------------- 0CENTROID OF RIGID BODY 1 IS AT X/A, Y/B, Z/C 0.240540 0.510760 0.996440 SYMMETRY-RELATED RIGID-BODY CENTROID 2 AT 0.759460 0.489240 0.003560 SYMMETRY-RELATED RIGID-BODY CENTROID 3 AT 0.759460 0.010760 0.503560 SYMMETRY-RELATED RIGID-BODY CENTROID 4 AT 0.240540 0.989240 0.496440 0RIGID-SPHERE VAN DER WAALS VOLUME OF RIGID BODY 1= 0.00000D+00 ANGSTROMS**3 RELATIVE MOLAR MASS OF RIGID BODY 1= 85.46780 G/MOL 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). CARTESIAN (ANGSTROMS) COORDINATES OF CONNECTED ATOMS FOR RIGID BODY NUMBER 5 ------------------------------------------------------------------------------- NO.NAM RBIAIBICIS X/A Y/B Z/C X(ANGSTR) Y(ANGSTR) Z(ANGSTR) ------------------------------------------------------------------------------- 5 N1 5 0 1-1 1 0.06351 1.07669-0.31757 1.097701 13.293892 -4.104341 7 9 C2 5 0 1-1 1 0.09150 1.10142-0.23211 1.126300 13.599233 -2.999838 6 13 C3 5 0 1-1 1 0.12569 1.12945-0.12526 1.156264 13.945307 -1.618873 6 17 C4 5 0 1-1 1 0.05798 1.23139-0.09822 0.615034 15.203972 -1.269416 6 21 N5 5 0 1-1 1 0.00375 1.31447-0.07480 0.177992 16.229761 -0.966731 7 25 C6 5 0 1-1 1 0.20745 1.05429-0.04921 1.590311 13.017319 -0.636000 6 29 C7 5 0 1 0 1 0.22672 1.07965 0.05826 1.511795 13.330439 0.752964 6 33 C8 5 0 1 0 1 0.30444 1.00636 0.13162 1.922236 12.425527 1.701084 6 37 C9 5 0 0 0 1 0.36758 0.90290 0.10267 2.434480 11.148107 1.326928 6 41 C10 5 0 0-1 1 0.34708 0.87768-0.00439 2.503329 10.836715 -0.056737 6 45 C11 5 0 0-1 1 0.26899 0.95088-0.07775 2.090228 11.740516 -1.004857 6 49 N12 5 0 0 0 1 0.54551 0.63547 0.12813 3.661853 7.846148 1.655979 7 53 C13 5 0 0 0 1 0.50235 0.72139 0.15044 3.306606 8.907002 1.944318 6 57 C14 5 0 0 0 1 0.44799 0.82631 0.17775 2.860781 10.202450 2.297278 6 61 C15 5 0 0 0 1 0.46719 0.84808 0.28484 2.782530 10.471244 3.681332 6 65 N16 5 0 0 0 1 0.48386 0.86572 0.37247 2.725390 10.689045 4.813880 7 69 H17 5 0 1 0 1 0.18059 1.15683 0.08219 1.131938 14.283380 1.062241 1 73 H18 5 0 1 0 1 0.31851 1.02776 0.21213 1.860787 12.689753 2.741612 1 77 H19 5 0 0-1 1 0.39301 0.80039-0.02841 2.881930 9.882416 -0.367177 1 81 H20 5 0 0-1 1 0.25498 0.92958-0.15830 2.152189 11.477524 -2.045902 1 ------------------------------------------------------------------------------- BOND DISTANCES (ANGSTROMS) ------------------------------------------------------------------------------- ATOMS 5(N1 ) - 9(C2 ) 1.146289 ATOMS 9(C2 ) - 5(N1 ) 1.146289 ATOMS 9(C2 ) - 13(C3 ) 1.423983 ATOMS 13(C3 ) - 9(C2 ) 1.423983 ATOMS 13(C3 ) - 17(C4 ) 1.413962 ATOMS 13(C3 ) - 25(C6 ) 1.419718 ATOMS 17(C4 ) - 13(C3 ) 1.413962 ATOMS 17(C4 ) - 21(N5 ) 1.155364 ATOMS 21(N5 ) - 17(C4 ) 1.155364 ATOMS 25(C6 ) - 13(C3 ) 1.419718 ATOMS 25(C6 ) - 29(C7 ) 1.425985 ATOMS 25(C6 ) - 45(C11 ) 1.419929 ATOMS 29(C7 ) - 25(C6 ) 1.425985 ATOMS 29(C7 ) - 33(C8 ) 1.373411 ATOMS 29(C7 ) - 69(H17 ) 1.071467 ATOMS 33(C8 ) - 29(C7 ) 1.373411 ATOMS 33(C8 ) - 37(C9 ) 1.426251 ATOMS 33(C8 ) - 73(H18 ) 1.075309 ATOMS 37(C9 ) - 33(C8 ) 1.426251 ATOMS 37(C9 ) - 41(C10 ) 1.419942 ATOMS 37(C9 ) - 57(C14 ) 1.420415 ATOMS 41(C10 ) - 37(C9 ) 1.419942 ATOMS 41(C10 ) - 45(C11 ) 1.373477 ATOMS 41(C10 ) - 77(H19 ) 1.072567 ATOMS 45(C11 ) - 25(C6 ) 1.419929 ATOMS 45(C11 ) - 41(C10 ) 1.373477 ATOMS 45(C11 ) - 81(H20 ) 1.075536 ATOMS 49(N12 ) - 53(C13 ) 1.155315 ATOMS 53(C13 ) - 49(N12 ) 1.155315 ATOMS 53(C13 ) - 57(C14 ) 1.414752 ATOMS 57(C14 ) - 37(C9 ) 1.420415 ATOMS 57(C14 ) - 53(C13 ) 1.414752 ATOMS 57(C14 ) - 61(C15 ) 1.412083 ATOMS 61(C15 ) - 57(C14 ) 1.412083 ATOMS 61(C15 ) - 65(N16 ) 1.154716 ATOMS 65(N16 ) - 61(C15 ) 1.154716 ATOMS 69(H17 ) - 29(C7 ) 1.071467 ATOMS 73(H18 ) - 33(C8 ) 1.075309 ATOMS 77(H19 ) - 41(C10 ) 1.072567 ATOMS 81(H20 ) - 45(C11 ) 1.075536 ------------------------------------------------------------------------------- BOND ANGLES (DEGREES) ------------------------------------------------------------------------------- ATOMS 13(C3 ) 9(C2 ) 5(N1 ) 178.597612 ATOMS 5(N1 ) 9(C2 ) 13(C3 ) 178.597612 ATOMS 17(C4 ) 13(C3 ) 9(C2 ) 116.613309 ATOMS 25(C6 ) 13(C3 ) 9(C2 ) 121.262799 ATOMS 9(C2 ) 13(C3 ) 17(C4 ) 116.613309 ATOMS 25(C6 ) 13(C3 ) 17(C4 ) 121.855358 ATOMS 9(C2 ) 13(C3 ) 25(C6 ) 121.262799 ATOMS 17(C4 ) 13(C3 ) 25(C6 ) 121.855358 ATOMS 21(N5 ) 17(C4 ) 13(C3 ) 179.101837 ATOMS 13(C3 ) 17(C4 ) 21(N5 ) 179.101837 ATOMS 29(C7 ) 25(C6 ) 13(C3 ) 120.928470 ATOMS 45(C11 ) 25(C6 ) 13(C3 ) 121.034547 ATOMS 13(C3 ) 25(C6 ) 29(C7 ) 120.928470 ATOMS 45(C11 ) 25(C6 ) 29(C7 ) 118.025272 ATOMS 13(C3 ) 25(C6 ) 45(C11 ) 121.034547 ATOMS 29(C7 ) 25(C6 ) 45(C11 ) 118.025272 ATOMS 33(C8 ) 29(C7 ) 25(C6 ) 120.749472 ATOMS 69(H17 ) 29(C7 ) 25(C6 ) 119.733461 ATOMS 25(C6 ) 29(C7 ) 33(C8 ) 120.749472 ATOMS 69(H17 ) 29(C7 ) 33(C8 ) 119.516679 ATOMS 25(C6 ) 29(C7 ) 69(H17 ) 119.733461 ATOMS 33(C8 ) 29(C7 ) 69(H17 ) 119.516679 ATOMS 37(C9 ) 33(C8 ) 29(C7 ) 121.088188 ATOMS 73(H18 ) 33(C8 ) 29(C7 ) 119.276990 ATOMS 29(C7 ) 33(C8 ) 37(C9 ) 121.088188 ATOMS 73(H18 ) 33(C8 ) 37(C9 ) 119.633738 ATOMS 29(C7 ) 33(C8 ) 73(H18 ) 119.276990 ATOMS 37(C9 ) 33(C8 ) 73(H18 ) 119.633738 ATOMS 41(C10 ) 37(C9 ) 33(C8 ) 117.999383 ATOMS 57(C14 ) 37(C9 ) 33(C8 ) 121.659260 ATOMS 33(C8 ) 37(C9 ) 41(C10 ) 117.999383 ATOMS 57(C14 ) 37(C9 ) 41(C10 ) 120.340650 ATOMS 33(C8 ) 37(C9 ) 57(C14 ) 121.659260 ATOMS 41(C10 ) 37(C9 ) 57(C14 ) 120.340650 ATOMS 45(C11 ) 41(C10 ) 37(C9 ) 120.915981 ATOMS 77(H19 ) 41(C10 ) 37(C9 ) 119.621902 ATOMS 37(C9 ) 41(C10 ) 45(C11 ) 120.915981 ATOMS 77(H19 ) 41(C10 ) 45(C11 ) 119.462081 ATOMS 37(C9 ) 41(C10 ) 77(H19 ) 119.621902 ATOMS 45(C11 ) 41(C10 ) 77(H19 ) 119.462081 ATOMS 41(C10 ) 45(C11 ) 25(C6 ) 121.216960 ATOMS 81(H20 ) 45(C11 ) 25(C6 ) 119.445609 ATOMS 25(C6 ) 45(C11 ) 41(C10 ) 121.216960 ATOMS 81(H20 ) 45(C11 ) 41(C10 ) 119.336494 ATOMS 25(C6 ) 45(C11 ) 81(H20 ) 119.445609 ATOMS 41(C10 ) 45(C11 ) 81(H20 ) 119.336494 ATOMS 57(C14 ) 53(C13 ) 49(N12 ) 179.538434 ATOMS 49(N12 ) 53(C13 ) 57(C14 ) 179.538434 ATOMS 53(C13 ) 57(C14 ) 37(C9 ) 122.259849 ATOMS 61(C15 ) 57(C14 ) 37(C9 ) 121.750675 ATOMS 37(C9 ) 57(C14 ) 53(C13 ) 122.259849 ATOMS 61(C15 ) 57(C14 ) 53(C13 ) 115.867847 ATOMS 37(C9 ) 57(C14 ) 61(C15 ) 121.750675 ATOMS 53(C13 ) 57(C14 ) 61(C15 ) 115.867847 ATOMS 65(N16 ) 61(C15 ) 57(C14 ) 179.643944 ATOMS 57(C14 ) 61(C15 ) 65(N16 ) 179.643944 ------------------------------------------------------------------------------- TORSION ANGLES (DEGREES) ------------------------------------------------------------------------------- ATOMS 5(N1 ) 9(C2 ) 13(C3 ) 17(C4 ) 144.772542 ATOMS 5(N1 ) 9(C2 ) 13(C3 ) 25(C6 ) -29.381078 ATOMS 17(C4 ) 13(C3 ) 9(C2 ) 5(N1 ) -144.772542 ATOMS 25(C6 ) 13(C3 ) 9(C2 ) 5(N1 ) 29.381078 ATOMS 9(C2 ) 13(C3 ) 17(C4 ) 21(N5 ) -175.554994 ATOMS 25(C6 ) 13(C3 ) 17(C4 ) 21(N5 ) -10.328774 ATOMS 9(C2 ) 13(C3 ) 25(C6 ) 29(C7 ) 174.676406 ATOMS 9(C2 ) 13(C3 ) 25(C6 ) 45(C11 ) -4.054083 ATOMS 17(C4 ) 13(C3 ) 25(C6 ) 29(C7 ) -0.831392 ATOMS 17(C4 ) 13(C3 ) 25(C6 ) 45(C11 ) 177.899098 ATOMS 21(N5 ) 17(C4 ) 13(C3 ) 9(C2 ) 175.554994 ATOMS 21(N5 ) 17(C4 ) 13(C3 ) 25(C6 ) -10.328774 ATOMS 29(C7 ) 25(C6 ) 13(C3 ) 9(C2 ) -174.676406 ATOMS 29(C7 ) 25(C6 ) 13(C3 ) 17(C4 ) 0.831392 ATOMS 45(C11 ) 25(C6 ) 13(C3 ) 9(C2 ) 4.054083 ATOMS 45(C11 ) 25(C6 ) 13(C3 ) 17(C4 ) -177.899098 ATOMS 13(C3 ) 25(C6 ) 29(C7 ) 33(C8 ) 179.446345 ATOMS 13(C3 ) 25(C6 ) 29(C7 ) 69(H17 ) -0.781152 ATOMS 45(C11 ) 25(C6 ) 29(C7 ) 33(C8 ) -0.678625 ATOMS 45(C11 ) 25(C6 ) 29(C7 ) 69(H17 ) 179.548872 ATOMS 13(C3 ) 25(C6 ) 45(C11 ) 41(C10 ) -179.588784 ATOMS 13(C3 ) 25(C6 ) 45(C11 ) 81(H20 ) 0.765668 ATOMS 29(C7 ) 25(C6 ) 45(C11 ) 41(C10 ) -0.822435 ATOMS 29(C7 ) 25(C6 ) 45(C11 ) 81(H20 ) 179.532017 ATOMS 33(C8 ) 29(C7 ) 25(C6 ) 13(C3 ) -179.446345 ATOMS 33(C8 ) 29(C7 ) 25(C6 ) 45(C11 ) 0.678625 ATOMS 69(H17 ) 29(C7 ) 25(C6 ) 13(C3 ) 0.781152 ATOMS 69(H17 ) 29(C7 ) 25(C6 ) 45(C11 ) -179.548872 ATOMS 25(C6 ) 29(C7 ) 33(C8 ) 37(C9 ) -0.165188 ATOMS 25(C6 ) 29(C7 ) 33(C8 ) 73(H18 ) 179.454591 ATOMS 69(H17 ) 29(C7 ) 33(C8 ) 37(C9 ) 179.938180 ATOMS 69(H17 ) 29(C7 ) 33(C8 ) 73(H18 ) -0.318401 ATOMS 37(C9 ) 33(C8 ) 29(C7 ) 25(C6 ) 0.165188 ATOMS 37(C9 ) 33(C8 ) 29(C7 ) 69(H17 ) -179.938180 ATOMS 73(H18 ) 33(C8 ) 29(C7 ) 25(C6 ) -179.454591 ATOMS 73(H18 ) 33(C8 ) 29(C7 ) 69(H17 ) 0.318401 ATOMS 29(C7 ) 33(C8 ) 37(C9 ) 41(C10 ) 0.225374 ATOMS 29(C7 ) 33(C8 ) 37(C9 ) 57(C14 ) -179.920385 ATOMS 73(H18 ) 33(C8 ) 37(C9 ) 41(C10 ) 179.843814 ATOMS 73(H18 ) 33(C8 ) 37(C9 ) 57(C14 ) -0.461176 ATOMS 41(C10 ) 37(C9 ) 33(C8 ) 29(C7 ) 0.225374 ATOMS 41(C10 ) 37(C9 ) 33(C8 ) 73(H18 ) -179.843814 ATOMS 57(C14 ) 37(C9 ) 33(C8 ) 29(C7 ) 179.920385 ATOMS 57(C14 ) 37(C9 ) 33(C8 ) 73(H18 ) -0.461176 ATOMS 33(C8 ) 37(C9 ) 41(C10 ) 45(C11 ) 0.084932 ATOMS 33(C8 ) 37(C9 ) 41(C10 ) 77(H19 ) -179.845019 ATOMS 57(C14 ) 37(C9 ) 41(C10 ) 45(C11 ) -179.784132 ATOMS 57(C14 ) 37(C9 ) 41(C10 ) 77(H19 ) 0.145820 ATOMS 33(C8 ) 37(C9 ) 57(C14 ) 53(C13 ) 176.694750 ATOMS 33(C8 ) 37(C9 ) 57(C14 ) 61(C15 ) -0.870753 ATOMS 41(C10 ) 37(C9 ) 57(C14 ) 53(C13 ) -2.993223 ATOMS 41(C10 ) 37(C9 ) 57(C14 ) 61(C15 ) 178.817220 ATOMS 45(C11 ) 41(C10 ) 37(C9 ) 33(C8 ) -0.084932 ATOMS 45(C11 ) 41(C10 ) 37(C9 ) 57(C14 ) 179.784132 ATOMS 77(H19 ) 41(C10 ) 37(C9 ) 33(C8 ) 179.845019 ATOMS 77(H19 ) 41(C10 ) 37(C9 ) 57(C14 ) -0.145820 ATOMS 37(C9 ) 41(C10 ) 45(C11 ) 25(C6 ) 0.448111 ATOMS 37(C9 ) 41(C10 ) 45(C11 ) 81(H20 ) -179.905961 ATOMS 77(H19 ) 41(C10 ) 45(C11 ) 25(C6 ) -179.621827 ATOMS 77(H19 ) 41(C10 ) 45(C11 ) 81(H20 ) 0.024101 ATOMS 41(C10 ) 45(C11 ) 25(C6 ) 13(C3 ) 179.588784 ATOMS 41(C10 ) 45(C11 ) 25(C6 ) 29(C7 ) -0.822435 ATOMS 81(H20 ) 45(C11 ) 25(C6 ) 13(C3 ) 0.765668 ATOMS 81(H20 ) 45(C11 ) 25(C6 ) 29(C7 ) -179.532017 ATOMS 25(C6 ) 45(C11 ) 41(C10 ) 37(C9 ) -0.448111 ATOMS 25(C6 ) 45(C11 ) 41(C10 ) 77(H19 ) 179.621827 ATOMS 81(H20 ) 45(C11 ) 41(C10 ) 37(C9 ) 179.905961 ATOMS 81(H20 ) 45(C11 ) 41(C10 ) 77(H19 ) -0.024101 ATOMS 49(N12 ) 53(C13 ) 57(C14 ) 37(C9 ) 84.720304 ATOMS 49(N12 ) 53(C13 ) 57(C14 ) 61(C15 ) -91.333597 ATOMS 53(C13 ) 57(C14 ) 37(C9 ) 33(C8 ) -176.694750 ATOMS 53(C13 ) 57(C14 ) 37(C9 ) 41(C10 ) 2.993223 ATOMS 61(C15 ) 57(C14 ) 37(C9 ) 33(C8 ) 0.870753 ATOMS 61(C15 ) 57(C14 ) 37(C9 ) 41(C10 ) -178.817220 ATOMS 37(C9 ) 57(C14 ) 53(C13 ) 49(N12 ) -84.720304 ATOMS 61(C15 ) 57(C14 ) 53(C13 ) 49(N12 ) 91.333597 ATOMS 37(C9 ) 57(C14 ) 61(C15 ) 65(N16 ) 129.915117 ATOMS 53(C13 ) 57(C14 ) 61(C15 ) 65(N16 ) -54.009091 ATOMS 65(N16 ) 61(C15 ) 57(C14 ) 37(C9 ) 129.915117 ATOMS 65(N16 ) 61(C15 ) 57(C14 ) 53(C13 ) -54.009091 0CENTROID OF RIGID BODY 5 IS AT X/A, Y/B, Z/C 0.282934 0.976835 0.026724 SYMMETRY-RELATED RIGID-BODY CENTROID 2 AT 0.717067 0.023165 0.973276 SYMMETRY-RELATED RIGID-BODY CENTROID 3 AT 0.717067 0.476835 0.473276 SYMMETRY-RELATED RIGID-BODY CENTROID 4 AT 0.282933 0.523165 0.526724 0RIGID-SPHERE VAN DER WAALS VOLUME OF RIGID BODY 5= 0.23406D+03 ANGSTROMS**3 RELATIVE MOLAR MASS OF RIGID BODY 5= 204.19039 G/MOL 1DISTANCES, ZEROTH CELL CENTROIDS TO 338 OTHER CENTROIDS LE. 12.0000 ANGSTROMS: ------------------------------------------------------------------------------- ( 0.28293, 0.52317, 0.52672) TO ( 0.71707, 0.47683, 0.47328) DIST= 3.35034 ( 0.28293, 0.97683, 0.02672) TO ( 0.71707, 1.02317,-0.02672) DIST= 3.35034 ( 0.71707, 0.02317, 0.97328) TO ( 0.28293,-0.02317, 1.02673) DIST= 3.35034 ( 0.71707, 0.47683, 0.47328) TO ( 0.28293, 0.52317, 0.52672) DIST= 3.35034 ( 0.75946, 0.48924, 0.00356) TO ( 1.24054, 0.51076,-0.00356) DIST= 3.48328 ( 0.24054, 0.98924, 0.49644) TO (-0.24054, 1.01076, 0.50356) DIST= 3.48328 ( 0.24054, 0.51076, 0.99644) TO (-0.24054, 0.48924, 1.00356) DIST= 3.48328 ( 0.75946, 0.01076, 0.50356) TO ( 1.24054,-0.01076, 0.49644) DIST= 3.48328 ( 0.75946, 0.01076, 0.50356) TO ( 0.24054,-0.01076, 0.49644) DIST= 3.72571 ( 0.24054, 0.51076, 0.99644) TO ( 0.75946, 0.48924, 1.00356) DIST= 3.72571 ( 0.75946, 0.48924, 0.00356) TO ( 0.24054, 0.51076,-0.00356) DIST= 3.72571 ( 0.24054, 0.98924, 0.49644) TO ( 0.75946, 1.01076, 0.50356) DIST= 3.72571 ( 0.28293, 0.97683, 0.02672) TO (-0.28293, 1.02317,-0.02672) DIST= 4.05929 ( 0.28293, 0.52317, 0.52672) TO (-0.28293, 0.47683, 0.47328) DIST= 4.05929 ( 0.71707, 0.02317, 0.97328) TO ( 1.28293,-0.02317, 1.02673) DIST= 4.05929 ( 0.71707, 0.47683, 0.47328) TO ( 1.28293, 0.52317, 0.52672) DIST= 4.05929 ( 0.28293, 0.52317, 0.52672) TO ( 0.24054, 0.98924, 0.49644) DIST= 5.77306 ( 0.75946, 0.48924, 0.00356) TO ( 0.71707, 0.02317,-0.02672) DIST= 5.77306 ( 0.71707, 0.02317, 0.97328) TO ( 0.75946, 0.48924, 1.00356) DIST= 5.77306 ( 0.75946, 0.01076, 0.50356) TO ( 0.71707, 0.47683, 0.47328) DIST= 5.77306 ( 0.71707, 0.47683, 0.47328) TO ( 0.75946, 0.01076, 0.50356) DIST= 5.77306 ( 0.24054, 0.98924, 0.49644) TO ( 0.28293, 0.52317, 0.52672) DIST= 5.77306 ( 0.28293, 0.97683, 0.02672) TO ( 0.24054, 0.51076,-0.00356) DIST= 5.77306 ( 0.24054, 0.51076, 0.99644) TO ( 0.28293, 0.97683, 1.02673) DIST= 5.77306 ( 0.71707, 0.02317, 0.97328) TO ( 0.75946, 0.01076, 0.50356) DIST= 6.20060 ( 0.75946, 0.48924, 0.00356) TO ( 0.71707, 0.47683, 0.47328) DIST= 6.20060 ( 0.24054, 0.51076, 0.99644) TO ( 0.28293, 0.52317, 0.52672) DIST= 6.20060 ( 0.28293, 0.97683, 0.02672) TO ( 0.24054, 0.98924, 0.49644) DIST= 6.20060 ( 0.28293, 0.52317, 0.52672) TO ( 0.24054, 0.51076, 0.99644) DIST= 6.20060 ( 0.71707, 0.47683, 0.47328) TO ( 0.75946, 0.48924, 0.00356) DIST= 6.20060 ( 0.75946, 0.01076, 0.50356) TO ( 0.71707, 0.02317, 0.97328) DIST= 6.20060 ( 0.24054, 0.98924, 0.49644) TO ( 0.28293, 0.97683, 0.02672) DIST= 6.20060 ( 0.28293, 0.52317, 0.52672) TO ( 0.24054,-0.01076, 0.49644) DIST= 6.60847 ( 0.71707, 0.47683, 0.47328) TO ( 0.75946, 1.01076, 0.50356) DIST= 6.60847 ( 0.71707, 0.02317, 0.97328) TO ( 0.75946,-0.51076, 1.00356) DIST= 6.60847 ( 0.28293, 0.97683, 0.02672) TO ( 0.24054, 1.51076,-0.00356) DIST= 6.60847 ( 0.75946, 0.48924, 0.00356) TO ( 0.71707, 1.02317,-0.02672) DIST= 6.60847 ( 0.24054, 0.51076, 0.99644) TO ( 0.28293,-0.02317, 1.02673) DIST= 6.60847 ( 0.24054, 0.98924, 0.49644) TO ( 0.28293, 1.52317, 0.52672) DIST= 6.60847 ( 0.28293, 0.52317, 0.52672) TO ( 0.75946, 0.48924, 1.00356) DIST= 6.64946 ( 0.28293, 0.97683, 0.02672) TO ( 0.75946, 1.01076, 0.50356) DIST= 6.64946 ( 0.75946, 0.48924, 0.00356) TO ( 0.28293, 0.52317,-0.47328) DIST= 6.64946 ( 0.75946, 0.01076, 0.50356) TO ( 0.28293,-0.02317, 0.02672) DIST= 6.64946 ( 0.24054, 0.51076, 0.99644) TO ( 0.71707, 0.47683, 1.47327) DIST= 6.64946 ( 0.24054, 0.98924, 0.49644) TO ( 0.71707, 1.02317, 0.97328) DIST= 6.64946 ( 0.71707, 0.47683, 0.47328) TO ( 0.24054, 0.51076,-0.00356) DIST= 6.64946 ( 0.71707, 0.02317, 0.97328) TO ( 0.24054,-0.01076, 0.49644) DIST= 6.64946 ( 0.71707, 0.02317, 0.97328) TO ( 0.75946, 0.01076, 1.50356) DIST= 6.89788 ( 0.75946, 0.48924, 0.00356) TO ( 0.71707, 0.47683,-0.52672) DIST= 6.89788 ( 0.24054, 0.98924, 0.49644) TO ( 0.28293, 0.97683, 1.02673) DIST= 6.89788 ( 0.24054, 0.51076, 0.99644) TO ( 0.28293, 0.52317, 1.52673) DIST= 6.89788 ( 0.28293, 0.52317, 0.52672) TO ( 0.24054, 0.51076,-0.00356) DIST= 6.89788 ( 0.75946, 0.01076, 0.50356) TO ( 0.71707, 0.02317,-0.02672) DIST= 6.89788 ( 0.71707, 0.47683, 0.47328) TO ( 0.75946, 0.48924, 1.00356) DIST= 6.89788 ( 0.71707, 0.02317, 0.97328) TO ( 0.24054, 0.51076, 0.99644) DIST= 6.95596 ( 0.28293, 0.52317, 0.52672) TO ( 0.75946, 1.01076, 0.50356) DIST= 6.95596 ( 0.24054, 0.51076, 0.99644) TO ( 0.71707, 0.02317, 0.97328) DIST= 6.95596 ( 0.28293, 0.97683, 0.02672) TO ( 0.75946, 0.48924, 0.00356) DIST= 6.95596 ( 0.24054, 0.98924, 0.49644) TO ( 0.71707, 1.47683, 0.47328) DIST= 6.95596 ( 0.75946, 0.48924, 0.00356) TO ( 0.28293, 0.97683, 0.02672) DIST= 6.95596 ( 0.71707, 0.47683, 0.47328) TO ( 0.24054,-0.01076, 0.49644) DIST= 6.95596 ( 0.75946, 0.01076, 0.50356) TO ( 0.28293,-0.47683, 0.52672) DIST= 6.95596 ( 0.28293, 0.52317, 0.52672) TO (-0.24054, 1.01076, 0.50356) DIST= 7.08082 ( 0.24054, 0.98924, 0.49644) TO (-0.28293, 1.47683, 0.47328) DIST= 7.08082 ( 0.28293, 0.97683, 0.02672) TO (-0.24054, 0.48924, 0.00356) DIST= 7.08082 ( 0.71707, 0.47683, 0.47328) TO ( 1.24054,-0.01076, 0.49644) DIST= 7.08082 ( 0.75946, 0.48924, 0.00356) TO ( 1.28293, 0.97683, 0.02672) DIST= 7.08082 ( 0.75946, 0.01076, 0.50356) TO ( 1.28293,-0.47683, 0.52672) DIST= 7.08082 ( 0.24054, 0.51076, 0.99644) TO (-0.28293, 0.02317, 0.97328) DIST= 7.08082 ( 0.71707, 0.02317, 0.97328) TO ( 1.24054, 0.51076, 0.99644) DIST= 7.08082 ( 0.75946, 0.48924, 0.00356) TO ( 1.75946, 0.48924, 0.00356) DIST= 7.18700 ( 0.24054, 0.98924, 0.49644) TO ( 1.24054, 0.98924, 0.49644) DIST= 7.18700 ( 0.75946, 0.01076, 0.50356) TO ( 1.75946, 0.01076, 0.50356) DIST= 7.18700 ( 0.24054, 0.51076, 0.99644) TO ( 1.24054, 0.51076, 0.99644) DIST= 7.18700 ( 0.75946, 0.48924, 0.00356) TO (-0.24054, 0.48924, 0.00356) DIST= 7.18700 ( 0.24054, 0.98924, 0.49644) TO (-0.75946, 0.98924, 0.49644) DIST= 7.18700 ( 0.28293, 0.97683, 0.02672) TO ( 1.28293, 0.97683, 0.02672) DIST= 7.18700 ( 0.28293, 0.97683, 0.02672) TO (-0.71707, 0.97683, 0.02672) DIST= 7.18700 ( 0.71707, 0.47683, 0.47328) TO (-0.28293, 0.47683, 0.47328) DIST= 7.18700 ( 0.71707, 0.47683, 0.47328) TO ( 1.71707, 0.47683, 0.47328) DIST= 7.18700 ( 0.71707, 0.02317, 0.97328) TO ( 1.71707, 0.02317, 0.97328) DIST= 7.18700 ( 0.28293, 0.52317, 0.52672) TO ( 1.28293, 0.52317, 0.52672) DIST= 7.18700 ( 0.28293, 0.52317, 0.52672) TO (-0.71707, 0.52317, 0.52672) DIST= 7.18700 ( 0.75946, 0.01076, 0.50356) TO (-0.24054, 0.01076, 0.50356) DIST= 7.18700 ( 0.24054, 0.51076, 0.99644) TO (-0.75946, 0.51076, 0.99644) DIST= 7.18700 ( 0.71707, 0.02317, 0.97328) TO (-0.28293, 0.02317, 0.97328) DIST= 7.18700 ( 0.24054, 0.51076, 0.99644) TO ( 0.71707, 1.02317, 0.97328) DIST= 7.22278 ( 0.28293, 0.97683, 0.02672) TO ( 0.75946, 1.48924, 0.00356) DIST= 7.22278 ( 0.75946, 0.01076, 0.50356) TO ( 0.28293, 0.52317, 0.52672) DIST= 7.22278 ( 0.75946, 0.48924, 0.00356) TO ( 0.28293,-0.02317, 0.02672) DIST= 7.22278 ( 0.28293, 0.52317, 0.52672) TO ( 0.75946, 0.01076, 0.50356) DIST= 7.22278 ( 0.71707, 0.47683, 0.47328) TO ( 0.24054, 0.98924, 0.49644) DIST= 7.22278 ( 0.71707, 0.02317, 0.97328) TO ( 0.24054,-0.48924, 0.99644) DIST= 7.22278 ( 0.24054, 0.98924, 0.49644) TO ( 0.71707, 0.47683, 0.47328) DIST= 7.22278 ( 0.71707, 0.47683, 0.47328) TO ( 1.24054, 0.51076, 0.99644) DIST= 7.29486 ( 0.28293, 0.97683, 0.02672) TO (-0.24054, 1.01076,-0.49644) DIST= 7.29486 ( 0.75946, 0.48924, 0.00356) TO ( 1.28293, 0.52317, 0.52672) DIST= 7.29486 ( 0.71707, 0.02317, 0.97328) TO ( 1.24054,-0.01076, 1.49644) DIST= 7.29486 ( 0.24054, 0.51076, 0.99644) TO (-0.28293, 0.47683, 0.47328) DIST= 7.29486 ( 0.24054, 0.98924, 0.49644) TO (-0.28293, 1.02317,-0.02672) DIST= 7.29486 ( 0.28293, 0.52317, 0.52672) TO (-0.24054, 0.48924, 0.00356) DIST= 7.29486 ( 0.75946, 0.01076, 0.50356) TO ( 1.28293,-0.02317, 1.02673) DIST= 7.29486 ( 0.24054, 0.51076, 0.99644) TO (-0.28293, 1.02317, 0.97328) DIST= 7.34311 ( 0.24054, 0.98924, 0.49644) TO (-0.28293, 0.47683, 0.47328) DIST= 7.34311 ( 0.75946, 0.01076, 0.50356) TO ( 1.28293, 0.52317, 0.52672) DIST= 7.34311 ( 0.28293, 0.97683, 0.02672) TO (-0.24054, 1.48924, 0.00356) DIST= 7.34311 ( 0.28293, 0.52317, 0.52672) TO (-0.24054, 0.01076, 0.50356) DIST= 7.34311 ( 0.71707, 0.47683, 0.47328) TO ( 1.24054, 0.98924, 0.49644) DIST= 7.34311 ( 0.75946, 0.48924, 0.00356) TO ( 1.28293,-0.02317, 0.02672) DIST= 7.34311 ( 0.71707, 0.02317, 0.97328) TO ( 1.24054,-0.48924, 0.99644) DIST= 7.34311 ( 0.75946, 0.01076, 0.50356) TO ( 1.28293,-0.02317, 0.02672) DIST= 7.77692 ( 0.71707, 0.47683, 0.47328) TO ( 1.24054, 0.51076,-0.00356) DIST= 7.77692 ( 0.24054, 0.98924, 0.49644) TO (-0.28293, 1.02317, 0.97328) DIST= 7.77692 ( 0.71707, 0.02317, 0.97328) TO ( 1.24054,-0.01076, 0.49644) DIST= 7.77692 ( 0.28293, 0.97683, 0.02672) TO (-0.24054, 1.01076, 0.50356) DIST= 7.77692 ( 0.28293, 0.52317, 0.52672) TO (-0.24054, 0.48924, 1.00356) DIST= 7.77692 ( 0.24054, 0.51076, 0.99644) TO (-0.28293, 0.47683, 1.47327) DIST= 7.77692 ( 0.75946, 0.48924, 0.00356) TO ( 1.28293, 0.52317,-0.47328) DIST= 7.77692 ( 0.75946, 0.48924, 0.00356) TO ( 0.28293, 0.52317, 0.52672) DIST= 8.12248 ( 0.28293, 0.97683, 0.02672) TO ( 0.75946, 1.01076,-0.49644) DIST= 8.12248 ( 0.24054, 0.51076, 0.99644) TO ( 0.71707, 0.47683, 0.47328) DIST= 8.12248 ( 0.71707, 0.02317, 0.97328) TO ( 0.24054,-0.01076, 1.49644) DIST= 8.12248 ( 0.24054, 0.98924, 0.49644) TO ( 0.71707, 1.02317,-0.02672) DIST= 8.12248 ( 0.71707, 0.47683, 0.47328) TO ( 0.24054, 0.51076, 0.99644) DIST= 8.12248 ( 0.75946, 0.01076, 0.50356) TO ( 0.28293,-0.02317, 1.02673) DIST= 8.12248 ( 0.28293, 0.52317, 0.52672) TO ( 0.75946, 0.48924, 0.00356) DIST= 8.12248 ( 0.24054, 0.98924, 0.49644) TO (-0.71707, 0.97683, 0.02672) DIST= 8.49045 ( 0.75946, 0.48924, 0.00356) TO ( 1.71707, 0.47683, 0.47328) DIST= 8.49045 ( 0.28293, 0.97683, 0.02672) TO ( 1.24054, 0.98924, 0.49644) DIST= 8.49045 ( 0.24054, 0.51076, 0.99644) TO (-0.71707, 0.52317, 0.52672) DIST= 8.49045 ( 0.71707, 0.02317, 0.97328) TO (-0.24054, 0.01076, 0.50356) DIST= 8.49045 ( 0.71707, 0.47683, 0.47328) TO (-0.24054, 0.48924, 0.00356) DIST= 8.49045 ( 0.75946, 0.01076, 0.50356) TO ( 1.71707, 0.02317, 0.97328) DIST= 8.49045 ( 0.28293, 0.52317, 0.52672) TO ( 1.24054, 0.51076, 0.99644) DIST= 8.49045 ( 0.28293, 0.52317, 0.52672) TO ( 0.28293, 0.97683, 1.02673) DIST= 8.61128 ( 0.28293, 0.52317, 0.52672) TO ( 0.28293, 0.97683, 0.02672) DIST= 8.61128 ( 0.28293, 0.97683, 0.02672) TO ( 0.28293, 0.52317,-0.47328) DIST= 8.61128 ( 0.28293, 0.97683, 0.02672) TO ( 0.28293, 0.52317, 0.52672) DIST= 8.61128 ( 0.71707, 0.02317, 0.97328) TO ( 0.71707, 0.47683, 0.47328) DIST= 8.61128 ( 0.71707, 0.47683, 0.47328) TO ( 0.71707, 0.02317, 0.97328) DIST= 8.61128 ( 0.71707, 0.02317, 0.97328) TO ( 0.71707, 0.47683, 1.47327) DIST= 8.61128 ( 0.71707, 0.47683, 0.47328) TO ( 0.71707, 0.02317,-0.02672) DIST= 8.61128 ( 0.71707, 0.02317, 0.97328) TO ( 0.28293,-0.47683, 0.52672) DIST= 8.73736 ( 0.28293, 0.97683, 0.02672) TO ( 0.71707, 0.47683, 0.47328) DIST= 8.73736 ( 0.71707, 0.02317, 0.97328) TO ( 0.28293, 0.52317, 0.52672) DIST= 8.73736 ( 0.71707, 0.47683, 0.47328) TO ( 0.28293, 0.97683, 0.02672) DIST= 8.73736 ( 0.71707, 0.47683, 0.47328) TO ( 0.28293,-0.02317, 0.02672) DIST= 8.73736 ( 0.28293, 0.52317, 0.52672) TO ( 0.71707, 1.02317, 0.97328) DIST= 8.73736 ( 0.28293, 0.52317, 0.52672) TO ( 0.71707, 0.02317, 0.97328) DIST= 8.73736 ( 0.28293, 0.97683, 0.02672) TO ( 0.71707, 1.47683, 0.47328) DIST= 8.73736 ( 0.24054, 0.98924, 0.49644) TO ( 0.24054, 0.51076, 0.99644) DIST= 8.81366 ( 0.24054, 0.98924, 0.49644) TO ( 0.24054, 0.51076,-0.00356) DIST= 8.81366 ( 0.75946, 0.48924, 0.00356) TO ( 0.75946, 0.01076,-0.49644) DIST= 8.81366 ( 0.75946, 0.48924, 0.00356) TO ( 0.75946, 0.01076, 0.50356) DIST= 8.81366 ( 0.24054, 0.51076, 0.99644) TO ( 0.24054, 0.98924, 1.49644) DIST= 8.81366 ( 0.75946, 0.01076, 0.50356) TO ( 0.75946, 0.48924, 1.00356) DIST= 8.81366 ( 0.75946, 0.01076, 0.50356) TO ( 0.75946, 0.48924, 0.00356) DIST= 8.81366 ( 0.24054, 0.51076, 0.99644) TO ( 0.24054, 0.98924, 0.49644) DIST= 8.81366 ( 0.75946, 0.01076, 0.50356) TO ( 1.71707, 0.47683, 0.47328) DIST= 9.02667 ( 0.28293, 0.97683, 0.02672) TO ( 1.24054, 0.51076,-0.00356) DIST= 9.02667 ( 0.71707, 0.47683, 0.47328) TO (-0.24054, 0.01076, 0.50356) DIST= 9.02667 ( 0.24054, 0.51076, 0.99644) TO (-0.71707, 0.97683, 1.02673) DIST= 9.02667 ( 0.75946, 0.48924, 0.00356) TO ( 1.71707, 0.02317,-0.02672) DIST= 9.02667 ( 0.24054, 0.98924, 0.49644) TO (-0.71707, 0.52317, 0.52672) DIST= 9.02667 ( 0.28293, 0.52317, 0.52672) TO ( 1.24054, 0.98924, 0.49644) DIST= 9.02667 ( 0.71707, 0.02317, 0.97328) TO (-0.24054, 0.48924, 1.00356) DIST= 9.02667 ( 0.24054, 0.51076, 0.99644) TO ( 0.24054,-0.01076, 1.49644) DIST= 9.17829 ( 0.75946, 0.01076, 0.50356) TO ( 0.75946,-0.51076, 1.00356) DIST= 9.17829 ( 0.75946, 0.48924, 0.00356) TO ( 0.75946, 1.01076,-0.49644) DIST= 9.17829 ( 0.24054, 0.51076, 0.99644) TO ( 0.24054,-0.01076, 0.49644) DIST= 9.17829 ( 0.24054, 0.98924, 0.49644) TO ( 0.24054, 1.51076,-0.00356) DIST= 9.17829 ( 0.24054, 0.98924, 0.49644) TO ( 0.24054, 1.51076, 0.99644) DIST= 9.17829 ( 0.75946, 0.48924, 0.00356) TO ( 0.75946, 1.01076, 0.50356) DIST= 9.17829 ( 0.75946, 0.01076, 0.50356) TO ( 0.75946,-0.51076, 0.00356) DIST= 9.17829 ( 0.75946, 0.48924, 0.00356) TO ( 1.24054,-0.01076, 0.49644) DIST= 9.20617 ( 0.24054, 0.98924, 0.49644) TO (-0.24054, 0.48924, 0.00356) DIST= 9.20617 ( 0.75946, 0.01076, 0.50356) TO ( 1.24054,-0.48924, 0.99644) DIST= 9.20617 ( 0.75946, 0.48924, 0.00356) TO ( 1.24054, 0.98924, 0.49644) DIST= 9.20617 ( 0.24054, 0.51076, 0.99644) TO (-0.24054, 0.01076, 0.50356) DIST= 9.20617 ( 0.24054, 0.98924, 0.49644) TO (-0.24054, 1.48924, 0.00356) DIST= 9.20617 ( 0.24054, 0.51076, 0.99644) TO (-0.24054, 1.01076, 0.50356) DIST= 9.20617 ( 0.75946, 0.01076, 0.50356) TO ( 1.24054, 0.51076, 0.99644) DIST= 9.20617 ( 0.24054, 0.51076, 0.99644) TO ( 1.28293, 0.52317, 1.52673) DIST= 9.39264 ( 0.71707, 0.47683, 0.47328) TO ( 1.75946, 0.48924, 1.00356) DIST= 9.39264 ( 0.28293, 0.52317, 0.52672) TO (-0.75946, 0.51076,-0.00356) DIST= 9.39264 ( 0.75946, 0.01076, 0.50356) TO (-0.28293, 0.02317,-0.02672) DIST= 9.39264 ( 0.75946, 0.48924, 0.00356) TO (-0.28293, 0.47683,-0.52672) DIST= 9.39264 ( 0.24054, 0.98924, 0.49644) TO ( 1.28293, 0.97683, 1.02673) DIST= 9.39264 ( 0.71707, 0.02317, 0.97328) TO ( 1.75946, 0.01076, 1.50356) DIST= 9.39264 ( 0.71707, 0.47683, 0.47328) TO ( 0.71707, 1.02317,-0.02672) DIST= 9.39579 ( 0.28293, 0.52317, 0.52672) TO ( 0.28293,-0.02317, 0.02672) DIST= 9.39579 ( 0.71707, 0.47683, 0.47328) TO ( 0.71707, 1.02317, 0.97328) DIST= 9.39579 ( 0.28293, 0.97683, 0.02672) TO ( 0.28293, 1.52317,-0.47328) DIST= 9.39579 ( 0.28293, 0.97683, 0.02672) TO ( 0.28293, 1.52317, 0.52672) DIST= 9.39579 ( 0.28293, 0.52317, 0.52672) TO ( 0.28293,-0.02317, 1.02673) DIST= 9.39579 ( 0.75946, 0.01076, 0.50356) TO ( 0.24054,-0.48924,-0.00356) DIST= 9.40147 ( 0.24054, 0.98924, 0.49644) TO ( 0.75946, 0.48924, 1.00356) DIST= 9.40147 ( 0.24054, 0.51076, 0.99644) TO ( 0.75946, 0.01076, 1.50356) DIST= 9.40147 ( 0.24054, 0.51076, 0.99644) TO ( 0.75946, 1.01076, 1.50356) DIST= 9.40147 ( 0.75946, 0.01076, 0.50356) TO ( 0.24054, 0.51076,-0.00356) DIST= 9.40147 ( 0.24054, 0.98924, 0.49644) TO ( 0.75946, 1.48924, 1.00356) DIST= 9.40147 ( 0.71707, 0.47683, 0.47328) TO ( 1.75946, 0.01076, 0.50356) DIST= 9.40646 ( 0.75946, 0.48924, 0.00356) TO (-0.28293, 0.02317,-0.02672) DIST= 9.40646 ( 0.24054, 0.98924, 0.49644) TO ( 1.28293, 0.52317, 0.52672) DIST= 9.40646 ( 0.28293, 0.97683, 0.02672) TO (-0.75946, 0.51076,-0.00356) DIST= 9.40646 ( 0.28293, 0.52317, 0.52672) TO (-0.75946, 0.98924, 0.49644) DIST= 9.40646 ( 0.75946, 0.01076, 0.50356) TO (-0.28293, 0.47683, 0.47328) DIST= 9.40646 ( 0.71707, 0.02317, 0.97328) TO ( 1.75946, 0.48924, 1.00356) DIST= 9.40646 ( 0.24054, 0.51076, 0.99644) TO ( 1.28293, 0.97683, 1.02673) DIST= 9.40646 ( 0.28293, 0.97683, 0.02672) TO ( 1.24054, 1.51076,-0.00356) DIST= 9.58251 ( 0.75946, 0.48924, 0.00356) TO ( 1.71707, 1.02317,-0.02672) DIST= 9.58251 ( 0.71707, 0.47683, 0.47328) TO (-0.24054, 1.01076, 0.50356) DIST= 9.58251 ( 0.28293, 0.52317, 0.52672) TO ( 1.24054,-0.01076, 0.49644) DIST= 9.58251 ( 0.24054, 0.98924, 0.49644) TO (-0.71707, 1.52317, 0.52672) DIST= 9.58251 ( 0.71707, 0.02317, 0.97328) TO (-0.24054,-0.51076, 1.00356) DIST= 9.58251 ( 0.24054, 0.51076, 0.99644) TO (-0.71707,-0.02317, 1.02673) DIST= 9.58251 ( 0.28293, 0.52317, 0.52672) TO (-0.28293, 1.02317, 0.97328) DIST= 9.80341 ( 0.71707, 0.02317, 0.97328) TO ( 1.28293, 0.52317, 0.52672) DIST= 9.80341 ( 0.71707, 0.02317, 0.97328) TO ( 1.28293,-0.47683, 0.52672) DIST= 9.80341 ( 0.28293, 0.52317, 0.52672) TO (-0.28293, 0.02317, 0.97328) DIST= 9.80341 ( 0.28293, 0.97683, 0.02672) TO (-0.28293, 1.47683, 0.47328) DIST= 9.80341 ( 0.28293, 0.97683, 0.02672) TO (-0.28293, 0.47683, 0.47328) DIST= 9.80341 ( 0.71707, 0.47683, 0.47328) TO ( 1.28293, 0.97683, 0.02672) DIST= 9.80341 ( 0.71707, 0.47683, 0.47328) TO ( 1.28293,-0.02317, 0.02672) DIST= 9.80341 ( 0.28293, 0.97683, 0.02672) TO (-0.28293, 0.47683,-0.52672) DIST= 9.89821 ( 0.71707, 0.47683, 0.47328) TO ( 1.28293,-0.02317, 1.02673) DIST= 9.89821 ( 0.71707, 0.02317, 0.97328) TO ( 1.28293, 0.52317, 1.52673) DIST= 9.89821 ( 0.28293, 0.97683, 0.02672) TO (-0.28293, 1.47683,-0.52672) DIST= 9.89821 ( 0.28293, 0.52317, 0.52672) TO (-0.28293, 1.02317,-0.02672) DIST= 9.89821 ( 0.71707, 0.02317, 0.97328) TO ( 1.28293,-0.47683, 1.52673) DIST= 9.89821 ( 0.71707, 0.47683, 0.47328) TO ( 1.28293, 0.97683, 1.02673) DIST= 9.89821 ( 0.28293, 0.52317, 0.52672) TO (-0.28293, 0.02317,-0.02672) DIST= 9.89821 ( 0.24054, 0.98924, 0.49644) TO ( 1.28293, 1.52317, 0.52672) DIST= 9.94108 ( 0.71707, 0.02317, 0.97328) TO ( 1.75946,-0.51076, 1.00356) DIST= 9.94108 ( 0.71707, 0.47683, 0.47328) TO ( 1.75946, 1.01076, 0.50356) DIST= 9.94108 ( 0.75946, 0.48924, 0.00356) TO (-0.28293, 1.02317,-0.02672) DIST= 9.94108 ( 0.28293, 0.52317, 0.52672) TO (-0.75946,-0.01076, 0.49644) DIST= 9.94108 ( 0.24054, 0.51076, 0.99644) TO ( 1.28293,-0.02317, 1.02673) DIST= 9.94108 ( 0.28293, 0.97683, 0.02672) TO (-0.75946, 1.51076,-0.00356) DIST= 9.94108 ( 0.75946, 0.01076, 0.50356) TO ( 0.24054, 0.51076, 0.99644) DIST= 10.05055 ( 0.24054, 0.51076, 0.99644) TO ( 0.75946, 1.01076, 0.50356) DIST= 10.05055 ( 0.24054, 0.51076, 0.99644) TO ( 0.75946, 0.01076, 0.50356) DIST= 10.05055 ( 0.24054, 0.98924, 0.49644) TO ( 0.75946, 1.48924, 0.00356) DIST= 10.05055 ( 0.75946, 0.01076, 0.50356) TO ( 0.24054,-0.48924, 0.99644) DIST= 10.05055 ( 0.24054, 0.98924, 0.49644) TO ( 0.75946, 0.48924, 0.00356) DIST= 10.05055 ( 0.75946, 0.48924, 0.00356) TO ( 0.24054, 0.98924, 0.49644) DIST= 10.05055 ( 0.75946, 0.48924, 0.00356) TO ( 0.24054,-0.01076, 0.49644) DIST= 10.05055 ( 0.24054, 0.98924, 0.49644) TO (-0.24054, 1.48924, 1.00356) DIST= 10.05745 ( 0.75946, 0.01076, 0.50356) TO ( 1.24054, 0.51076,-0.00356) DIST= 10.05745 ( 0.24054, 0.51076, 0.99644) TO (-0.24054, 1.01076, 1.50356) DIST= 10.05745 ( 0.24054, 0.98924, 0.49644) TO (-0.24054, 0.48924, 1.00356) DIST= 10.05745 ( 0.75946, 0.01076, 0.50356) TO ( 1.24054,-0.48924,-0.00356) DIST= 10.05745 ( 0.24054, 0.51076, 0.99644) TO (-0.24054, 0.01076, 1.50356) DIST= 10.05745 ( 0.71707, 0.47683, 0.47328) TO ( 0.28293,-0.02317, 1.02673) DIST= 10.35538 ( 0.71707, 0.02317, 0.97328) TO ( 0.28293, 0.52317, 1.52673) DIST= 10.35538 ( 0.71707, 0.02317, 0.97328) TO ( 0.28293,-0.47683, 1.52673) DIST= 10.35538 ( 0.71707, 0.47683, 0.47328) TO ( 0.28293, 0.97683, 1.02673) DIST= 10.35538 ( 0.28293, 0.52317, 0.52672) TO ( 0.71707, 1.02317,-0.02672) DIST= 10.35538 ( 0.28293, 0.97683, 0.02672) TO ( 0.71707, 1.47683,-0.52672) DIST= 10.35538 ( 0.28293, 0.97683, 0.02672) TO ( 0.71707, 0.47683,-0.52672) DIST= 10.35538 ( 0.28293, 0.52317, 0.52672) TO ( 0.71707, 0.02317,-0.02672) DIST= 10.35538 ( 0.24054, 0.51076, 0.99644) TO ( 1.28293, 0.52317, 0.52672) DIST= 10.39775 ( 0.75946, 0.48924, 0.00356) TO (-0.28293, 0.47683, 0.47328) DIST= 10.39775 ( 0.28293, 0.52317, 0.52672) TO (-0.75946, 0.51076, 0.99644) DIST= 10.39775 ( 0.24054, 0.98924, 0.49644) TO ( 1.28293, 0.97683, 0.02672) DIST= 10.39775 ( 0.28293, 0.97683, 0.02672) TO (-0.75946, 0.98924, 0.49644) DIST= 10.39775 ( 0.75946, 0.01076, 0.50356) TO (-0.28293, 0.02317, 0.97328) DIST= 10.39775 ( 0.71707, 0.02317, 0.97328) TO ( 1.75946, 0.01076, 0.50356) DIST= 10.39775 ( 0.71707, 0.47683, 0.47328) TO ( 1.75946, 0.48924, 0.00356) DIST= 10.39775 ( 0.28293, 0.52317, 0.52672) TO ( 1.71707, 0.47683, 0.47328) DIST= 10.45360 ( 0.71707, 0.47683, 0.47328) TO (-0.71707, 0.52317, 0.52672) DIST= 10.45360 ( 0.71707, 0.02317, 0.97328) TO (-0.71707,-0.02317, 1.02673) DIST= 10.45360 ( 0.28293, 0.97683, 0.02672) TO ( 1.71707, 1.02317,-0.02672) DIST= 10.45360 ( 0.24054, 0.51076, 0.99644) TO (-0.71707, 0.52317, 1.52673) DIST= 10.49980 ( 0.24054, 0.98924, 0.49644) TO (-0.71707, 0.97683, 1.02673) DIST= 10.49980 ( 0.28293, 0.52317, 0.52672) TO ( 1.24054, 0.51076,-0.00356) DIST= 10.49980 ( 0.75946, 0.01076, 0.50356) TO ( 1.71707, 0.02317,-0.02672) DIST= 10.49980 ( 0.71707, 0.47683, 0.47328) TO (-0.24054, 0.48924, 1.00356) DIST= 10.49980 ( 0.71707, 0.02317, 0.97328) TO (-0.24054, 0.01076, 1.50356) DIST= 10.49980 ( 0.75946, 0.48924, 0.00356) TO ( 1.71707, 0.47683,-0.52672) DIST= 10.49980 ( 0.71707, 0.47683, 0.47328) TO (-0.28293, 0.02317,-0.02672) DIST= 10.54963 ( 0.28293, 0.97683, 0.02672) TO (-0.71707, 0.52317,-0.47328) DIST= 10.54963 ( 0.28293, 0.97683, 0.02672) TO ( 1.28293, 0.52317, 0.52672) DIST= 10.54963 ( 0.71707, 0.02317, 0.97328) TO ( 1.71707, 0.47683, 1.47327) DIST= 10.54963 ( 0.28293, 0.52317, 0.52672) TO ( 1.28293, 0.97683, 1.02673) DIST= 10.54963 ( 0.28293, 0.52317, 0.52672) TO (-0.71707, 0.97683, 0.02672) DIST= 10.54963 ( 0.71707, 0.02317, 0.97328) TO (-0.28293, 0.47683, 0.47328) DIST= 10.54963 ( 0.71707, 0.47683, 0.47328) TO ( 1.71707, 0.02317, 0.97328) DIST= 10.54963 ( 0.75946, 0.48924, 0.00356) TO (-0.24054, 0.01076,-0.49644) DIST= 10.71547 ( 0.24054, 0.51076, 0.99644) TO ( 1.24054, 0.98924, 1.49644) DIST= 10.71547 ( 0.24054, 0.98924, 0.49644) TO ( 1.24054, 0.51076, 0.99644) DIST= 10.71547 ( 0.24054, 0.98924, 0.49644) TO (-0.75946, 0.51076,-0.00356) DIST= 10.71547 ( 0.24054, 0.51076, 0.99644) TO (-0.75946, 0.98924, 0.49644) DIST= 10.71547 ( 0.75946, 0.01076, 0.50356) TO ( 1.75946, 0.48924, 1.00356) DIST= 10.71547 ( 0.75946, 0.48924, 0.00356) TO ( 1.75946, 0.01076, 0.50356) DIST= 10.71547 ( 0.75946, 0.01076, 0.50356) TO (-0.24054, 0.48924, 0.00356) DIST= 10.71547 ( 0.24054, 0.98924, 0.49644) TO ( 1.75946, 1.01076, 0.50356) DIST= 10.90571 ( 0.75946, 0.01076, 0.50356) TO (-0.75946,-0.01076, 0.49644) DIST= 10.90571 ( 0.75946, 0.48924, 0.00356) TO (-0.75946, 0.51076,-0.00356) DIST= 10.90571 ( 0.24054, 0.51076, 0.99644) TO ( 1.75946, 0.48924, 1.00356) DIST= 10.90571 ( 0.75946, 0.01076, 0.50356) TO ( 1.75946,-0.51076, 1.00356) DIST= 11.01733 ( 0.24054, 0.98924, 0.49644) TO (-0.75946, 1.51076,-0.00356) DIST= 11.01733 ( 0.75946, 0.01076, 0.50356) TO (-0.24054,-0.51076, 0.00356) DIST= 11.01733 ( 0.24054, 0.51076, 0.99644) TO ( 1.24054,-0.01076, 1.49644) DIST= 11.01733 ( 0.75946, 0.48924, 0.00356) TO (-0.24054, 1.01076,-0.49644) DIST= 11.01733 ( 0.24054, 0.98924, 0.49644) TO ( 1.24054, 1.51076, 0.99644) DIST= 11.01733 ( 0.75946, 0.48924, 0.00356) TO ( 1.75946, 1.01076, 0.50356) DIST= 11.01733 ( 0.24054, 0.51076, 0.99644) TO (-0.75946,-0.01076, 0.49644) DIST= 11.01733 ( 0.28293, 0.52317, 0.52672) TO (-0.71707,-0.02317, 0.02672) DIST= 11.19918 ( 0.28293, 0.97683, 0.02672) TO (-0.71707, 1.52317,-0.47328) DIST= 11.19918 ( 0.71707, 0.47683, 0.47328) TO (-0.28293, 1.02317,-0.02672) DIST= 11.19918 ( 0.28293, 0.97683, 0.02672) TO ( 1.28293, 1.52317, 0.52672) DIST= 11.19918 ( 0.71707, 0.47683, 0.47328) TO ( 1.71707, 1.02317, 0.97328) DIST= 11.19918 ( 0.28293, 0.52317, 0.52672) TO ( 1.28293,-0.02317, 1.02673) DIST= 11.19918 ( 0.71707, 0.02317, 0.97328) TO (-0.75946,-0.01076, 0.49644) DIST= 11.45671 ( 0.75946, 0.01076, 0.50356) TO (-0.71707,-0.02317, 0.02672) DIST= 11.45671 ( 0.24054, 0.51076, 0.99644) TO ( 1.71707, 0.47683, 1.47327) DIST= 11.45671 ( 0.28293, 0.52317, 0.52672) TO ( 1.75946, 0.48924, 1.00356) DIST= 11.45671 ( 0.28293, 0.97683, 0.02672) TO ( 1.75946, 1.01076, 0.50356) DIST= 11.45671 ( 0.71707, 0.47683, 0.47328) TO (-0.75946, 0.51076,-0.00356) DIST= 11.45671 ( 0.24054, 0.98924, 0.49644) TO ( 1.71707, 1.02317, 0.97328) DIST= 11.45671 ( 0.75946, 0.48924, 0.00356) TO (-0.71707, 0.52317,-0.47328) DIST= 11.45671 ( 0.28293, 0.52317, 0.52672) TO (-0.71707, 0.97683, 1.02673) DIST= 11.84565 ( 0.28293, 0.52317, 0.52672) TO ( 1.28293, 0.97683, 0.02672) DIST= 11.84565 ( 0.71707, 0.02317, 0.97328) TO ( 1.71707, 0.47683, 0.47328) DIST= 11.84565 ( 0.71707, 0.02317, 0.97328) TO (-0.28293, 0.47683, 1.47327) DIST= 11.84565 ( 0.28293, 0.97683, 0.02672) TO ( 1.28293, 0.52317,-0.47328) DIST= 11.84565 ( 0.28293, 0.97683, 0.02672) TO (-0.71707, 0.52317, 0.52672) DIST= 11.84565 ( 0.71707, 0.47683, 0.47328) TO ( 1.71707, 0.02317,-0.02672) DIST= 11.84565 ( 0.71707, 0.47683, 0.47328) TO (-0.28293, 0.02317, 0.97328) DIST= 11.84565 ( 0.24054, 0.51076, 0.99644) TO ( 1.24054, 0.98924, 0.49644) DIST= 11.99358 ( 0.24054, 0.98924, 0.49644) TO ( 1.24054, 0.51076,-0.00356) DIST= 11.99358 ( 0.24054, 0.98924, 0.49644) TO (-0.75946, 0.51076, 0.99644) DIST= 11.99358 ( 0.75946, 0.48924, 0.00356) TO ( 1.75946, 0.01076,-0.49644) DIST= 11.99358 ( 0.75946, 0.48924, 0.00356) TO (-0.24054, 0.01076, 0.50356) DIST= 11.99358 ( 0.24054, 0.51076, 0.99644) TO (-0.75946, 0.98924, 1.49644) DIST= 11.99358 ( 0.75946, 0.01076, 0.50356) TO ( 1.75946, 0.48924, 0.00356) DIST= 11.99358 ( 0.75946, 0.01076, 0.50356) TO (-0.24054, 0.48924, 1.00356) DIST= 11.99358 1NON-BONDED DISTANCES BELOW 3.6000 ANGSTROMS FROM ATOMS OF RIGID BODY NO.: 1 ------------------------------------------------------------------------------- ATOM(1) ATOM(2) TRANSL. DIST(12) ATOM(1) ATOM(2) TRANSL. DIST(12) /ANGSTROMS /ANGSTROMS ------------------------------------------------------------------------------- ( 1(RB )-( 2(RB ))+(-1 0 1)= 3.4833 1(RB )-( 7(N1 ))+(-1 0 0)= 3.0551 ( 1(RB )-( 8(N1 ))+( 0 0 1)= 3.1080 1(RB )-( 21(N5 ))+( 0 0 0)= 3.0247 ( 1(RB )-( 22(N5 ))+(-1 0 1)= 3.0570 1(RB )-( 49(N12 ))+( 0 0 1)= 2.9961 ( 1(RB )-( 50(N12 ))+( 0 0 0)= 3.0088 1(RB )-( 67(N16 ))+( 0 0 1)= 3.0037 ( 1(RB )-( 68(N16 ))+( 0 0 0)= 2.9815 1NON-BONDED DISTANCES BELOW 3.6000 ANGSTROMS FROM ATOMS OF RIGID BODY NO.: 5 ------------------------------------------------------------------------------- ATOM(1) ATOM(2) TRANSL. DIST(12) ATOM(1) ATOM(2) TRANSL. DIST(12) /ANGSTROMS /ANGSTROMS ------------------------------------------------------------------------------- ( 5(N1 )-( 3(RB ))+(-1 1-1)= 3.0551 5(N1 )-( 4(RB ))+( 0 0-1)= 3.1080 ( 5(N1 )-( 23(N5 ))+(-1 0-1)= 3.5338 5(N1 )-( 24(N5 ))+( 0 1-1)= 3.5870 ( 5(N1 )-( 62(C15 ))+( 0 1-1)= 3.4607 5(N1 )-( 66(N16 ))+( 0 1-1)= 3.5107 ( 5(N1 )-( 74(H18 ))+(-1 0-1)= 3.5033 9(C2 )-( 34(C8 ))+(-1 0-1)= 3.5709 ( 9(C2 )-( 58(C14 ))+( 0 1-1)= 3.3955 9(C2 )-( 62(C15 ))+( 0 1-1)= 3.4058 ( 9(C2 )-( 74(H18 ))+(-1 0-1)= 3.3961 13(C3 )-( 34(C8 ))+(-1 0-1)= 3.5065 ( 13(C3 )-( 54(C13 ))+( 0 1-1)= 3.3043 13(C3 )-( 58(C14 ))+( 0 1-1)= 3.2874 ( 17(C4 )-( 38(C9 ))+(-1 1-1)= 3.4716 17(C4 )-( 50(N12 ))+( 0 1-1)= 3.3646 ( 17(C4 )-( 54(C13 ))+( 0 1-1)= 3.3850 21(N5 )-( 1(RB ))+( 0 1-1)= 3.0247 ( 21(N5 )-( 2(RB ))+(-1 1 0)= 3.0570 21(N5 )-( 7(N1 ))+(-1 1-1)= 3.5338 ( 21(N5 )-( 8(N1 ))+( 0 1 0)= 3.5870 21(N5 )-( 50(N12 ))+( 0 1-1)= 3.4728 ( 25(C6 )-( 30(C7 ))+(-1 0-1)= 3.5173 25(C6 )-( 38(C9 ))+( 0 1-1)= 3.2797 ( 25(C6 )-( 42(C10 ))+( 0 1 0)= 3.2794 25(C6 )-( 58(C14 ))+( 0 1-1)= 3.5240 ( 25(C6 )-( 78(H19 ))+( 0 1 0)= 3.4052 29(C7 )-( 26(C6 ))+(-1 0 0)= 3.5173 ( 29(C7 )-( 42(C10 ))+( 0 1 0)= 3.2898 29(C7 )-( 78(H19 ))+( 0 1 0)= 3.1851 ( 33(C8 )-( 10(C2 ))+(-1 0 0)= 3.5709 33(C8 )-( 14(C3 ))+(-1 0 0)= 3.5065 ( 33(C8 )-( 42(C10 ))+( 0 1 0)= 3.5184 33(C8 )-( 46(C11 ))+( 0 1 0)= 3.2926 ( 33(C8 )-( 51(N12 ))+( 0 1 0)= 3.5404 33(C8 )-( 82(H20 ))+( 0 1 0)= 3.2300 ( 37(C9 )-( 18(C4 ))+(-1 0 0)= 3.4716 37(C9 )-( 26(C6 ))+( 0 0 0)= 3.2797 ( 37(C9 )-( 46(C11 ))+( 0 1 0)= 3.2328 37(C9 )-( 82(H20 ))+( 0 1 0)= 3.3995 ( 41(C10 )-( 26(C6 ))+( 0 0 0)= 3.2794 41(C10 )-( 30(C7 ))+( 0 0-1)= 3.2898 ( 41(C10 )-( 34(C8 ))+( 0 0-1)= 3.5184 41(C10 )-( 46(C11 ))+( 0 1 0)= 3.5119 ( 45(C11 )-( 34(C8 ))+( 0 0-1)= 3.2926 45(C11 )-( 38(C9 ))+( 0 1-1)= 3.2328 ( 45(C11 )-( 42(C10 ))+( 0 1 0)= 3.5119 45(C11 )-( 70(H17 ))+(-1 0-1)= 3.4863 ( 49(N12 )-( 1(RB ))+( 0 0-1)= 2.9961 49(N12 )-( 2(RB ))+( 0 0 0)= 3.0088 ( 49(N12 )-( 18(C4 ))+( 0 0 0)= 3.3646 49(N12 )-( 22(N5 ))+( 0 0 0)= 3.4728 ( 49(N12 )-( 35(C8 ))+( 0 0 0)= 3.5404 49(N12 )-( 67(N16 ))+( 0 0 0)= 3.3372 ( 49(N12 )-( 68(N16 ))+( 0 0-1)= 3.3050 49(N12 )-( 75(H18 ))+( 0 0 0)= 2.5416 ( 53(C13 )-( 14(C3 ))+( 0 0 0)= 3.3043 53(C13 )-( 18(C4 ))+( 0 0 0)= 3.3850 ( 53(C13 )-( 75(H18 ))+( 0 0 0)= 3.1449 57(C14 )-( 10(C2 ))+( 0 0 0)= 3.3955 ( 57(C14 )-( 14(C3 ))+( 0 0 0)= 3.2874 57(C14 )-( 26(C6 ))+( 0 0 0)= 3.5240 ( 61(C15 )-( 6(N1 ))+( 0 0 0)= 3.4607 61(C15 )-( 10(C2 ))+( 0 0 0)= 3.4058 ( 61(C15 )-( 80(H19 ))+( 0 0 0)= 3.1646 65(N16 )-( 3(RB ))+( 0 1 0)= 3.0037 ( 65(N16 )-( 4(RB ))+( 0 0 0)= 2.9815 65(N16 )-( 6(N1 ))+( 0 0 0)= 3.5107 ( 65(N16 )-( 51(N12 ))+( 0 1 0)= 3.3372 65(N16 )-( 52(N12 ))+( 0 0 0)= 3.3050 ( 65(N16 )-( 71(H17 ))+( 0 0 0)= 3.5182 65(N16 )-( 80(H19 ))+( 0 0 0)= 2.5642 ( 69(H17 )-( 46(C11 ))+(-1 1 0)= 3.4863 69(H17 )-( 67(N16 ))+( 0 1 0)= 3.5182 ( 69(H17 )-( 78(H19 ))+( 0 1 0)= 3.2910 69(H17 )-( 82(H20 ))+(-1 1 0)= 3.5905 ( 73(H18 )-( 6(N1 ))+(-1 0 0)= 3.5033 73(H18 )-( 10(C2 ))+(-1 0 0)= 3.3961 ( 73(H18 )-( 51(N12 ))+( 0 1 0)= 2.5416 73(H18 )-( 55(C13 ))+( 0 1 0)= 3.1449 ( 73(H18 )-( 82(H20 ))+( 0 1 0)= 3.2918 77(H19 )-( 26(C6 ))+( 0 0 0)= 3.4052 ( 77(H19 )-( 30(C7 ))+( 0 0-1)= 3.1851 77(H19 )-( 64(C15 ))+( 0 0-1)= 3.1646 ( 77(H19 )-( 68(N16 ))+( 0 0-1)= 2.5642 77(H19 )-( 70(H17 ))+( 0 0-1)= 3.2910 ( 81(H20 )-( 34(C8 ))+( 0 0-1)= 3.2300 81(H20 )-( 38(C9 ))+( 0 1-1)= 3.3995 ( 81(H20 )-( 70(H17 ))+(-1 0-1)= 3.5905 81(H20 )-( 74(H18 ))+( 0 0-1)= 3.2918 1FIRST NUMERIC PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND YAXIS DOWN THE PAGE SCALE ACROSS IS 9.741 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 5.845 SPACES PER ANGSTROM ( Y AXIS). 1 2 3 .........X........X.........X........ . *49 8Y Y . . . . . . . . . *53 . 9Y Y . . . . . . . *77 . . . 10Y *57 Y . . . *61 . . *65 . . *41 . . . 11Y *37 Y . . . *81 . . *45 . . . . . 12Y Y . *33 . . . . *73 . . . . *25 . 13Y *5 Y . *29 . . *9 . . . . *13 . 14Y Y . *69 . . . . . . . . . 15Y Y . *17 . . . . . . . . . 16Y Y .*21 . .........X........X.........X........ 1 2 3 1SECOND NUMERIC PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 9.157 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 5.494 SPACES PER ANGSTROM ( Z AXIS). 8 9 10 11 12 13 14 15 ..Y........Y........Y........Y.........Y........Y........Y........Y......... . *5 . -4Z Z . . . . . . . . . *9 . -3Z Z . . . . . . . *81 . -2Z Z . *13 . . . . *17 . . . . *45 . -1Z Z . *25 . . *77 . . . . *41 . 0Z Z . . . . . *29 . . . . *69 . 1Z *37 Z . . .*49 *33 . . . . *53 . 2Z Z . *57 . . . . *73 . . . . . 3Z Z . . . *61 . . . . . 4Z Z . . . . . . . *65 . ..Y........Y........Y........Y.........Y........Y........Y........Y......... 8 9 10 11 12 13 14 15 1THIRD NUMERIC PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 9.157 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 5.494 SPACES PER ANGSTROM ( Z AXIS). 1 2 3 ........X........X........X........ . *5 . -4Z Z . . . . . . . . . *9 . -3Z Z . . . . . . . *81 . -2Z Z . *13 . . . . *17 . . . .*21 *45 . -1Z Z . *25 . . *77 . . . . *41 . 0Z Z . . . . . *29 . . . . *69 . 1Z *37 Z . . . *33 *49 . . . *53 . 2Z Z . *57 . . . . *73 . . . . . 3Z Z . . . *61 . . . . . 4Z Z . . . . . . . *65 . ........X........X........X........ 1 2 3 1FIRST ALPHANUM PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND YAXIS DOWN THE PAGE SCALE ACROSS IS 9.741 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 5.845 SPACES PER ANGSTROM ( Y AXIS). 1 2 3 .........X........X.........X........ . *N12 8Y Y . . . . . . . . . *C13 . 9Y Y . . . . . . . *H19 . . . 10Y *C14 Y . . . *C15 . . *N16 . . *C10 . . . 11Y *C9 Y . . . *H20 . . *C11 . . . . . 12Y Y . *C8 . . . . *H18 . . . . *C6 . 13Y *N1 Y . *C7 . . *C2 . . . . *C3 . 14Y Y . *H17 . . . . . . . . . 15Y Y . *C4 . . . . . . . . . 16Y Y .*N5 . .........X........X.........X........ 1 2 3 1SECOND ALPHANUM PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 9.157 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 5.494 SPACES PER ANGSTROM ( Z AXIS). 8 9 10 11 12 13 14 15 ..Y........Y........Y........Y.........Y........Y........Y........Y......... . *N1 . -4Z Z . . . . . . . . . *C2 . -3Z Z . . . . . . . *H20 . -2Z Z . *C3 . . . . *C4 . . . . *C11 . -1Z Z . *C6 . . *H19 . . . . *C10 . 0Z Z . . . . . *C7 . . . . *H17 . 1Z *C9 Z . . .*N12 *C8 . . . . *C13 . 2Z Z . *C14 . . . . *H18 . . . . . 3Z Z . . . *C15 . . . . . 4Z Z . . . . . . . *N16 . ..Y........Y........Y........Y.........Y........Y........Y........Y......... 8 9 10 11 12 13 14 15 1THIRD ALPHANUM PLOT OF RIGID BODY NUMBER 5 OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 9.157 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 5.494 SPACES PER ANGSTROM ( Z AXIS). 1 2 3 ........X........X........X........ . *N1 . -4Z Z . . . . . . . . . *C2 . -3Z Z . . . . . . . *H20 . -2Z Z . *C3 . . . . *C4 . . . .*N5 *C11 . -1Z Z . *C6 . . *H19 . . . . *C10 . 0Z Z . . . . . *C7 . . . . *H17 . 1Z *C9 Z . . . *C8 *N12 . . . *C13. 2Z Z . *C14 . . . . *H18 . . . . . 3Z Z . . . *C15 . . . . . 4Z Z . . . . . . . *N16 . ........X........X........X........ 1 2 3 1DIHEDRAL ANGLES AND DISTANCES.LE.8.00000 ANGSTROMS BETWEEN LEAST-SQUARES PLANES FOR: RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- PLANSYBD RIG.BD.CENTROID EQUATION C/C=DIST.BETW.RIG.BD.CTRS. NO.NONO X/A Y/B Z/C DIHEDR.ANG.,DISTANCE ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). CELMAP CARTESIAN COORDINATE SYSTEM: ------------------------------------------------------------------------------- INPUT OBLIQUE COORDINATE SYSTEM: UNIT VECTORS (EA,EB,EC) ARE ALONG CRYSTALLOGRAPHIC A, B, AND C AXES RESPECTIVELY THE CELMAP CARTESIAN COORDINATE SYSTEM HAS UNIT VECTORS (EX,EY,EZ) DEFINED: EY IS ALONG B AXIS EZ IS ALONG EA CROSS EB, I.E. ALONG THE C STAR AXIS EX IS IN (EA,EB) PLANE: EX=EA/SIN(GAMMA)-EB*COS(GAMMA)/SIN(GAMMA), EY=EB, EZ=EA*(COS(GAMMA)*COS(ALPHA)-COS(BETA))/(WURZEL*SIN(GAMMA)) +EB*(COS(BETA)*COS(GAMMA)-COS(ALPHA))/(WURZEL*SIN(GAMMA)) +EC*SIN(GAMMA)/WURZEL, WHERE: WURZEL=SQRT(1-COS(ALPHA)**2-COS(BETA)**2-COS(GAMMA)**2 +2*COS(ALPHA)*COS(BETA)*COS(GAMMA)) ------------------------------------------------------------------------------- THUS: XCART=( 0.7187000000D+01)*ARED +(-0.2019255286D+01)*CRED, YCART=( 0.0000000000D+00)*ARED+( 0.1234700000D+02)*BRED+( 0.0000000000D+00)*CRED ZCART= ( 0.1292420864D+02)*CRED ------------------------------------------------------------------------------- 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). THE RIGID - BODY ATOM COORDINATES ARE AT.ATOM LATT.TR. SY REDUCED OBLIQUE COORDS CARTESIAN COORDINATES (ANGSTROMS) NO. NAMEIA IB ICSYM. X/A Y/B Z/C XCART YCART ZCART --- ---- - - - - --- ------ ------ ------ -------- -------- -------- 1 RB 1 0 0 0 1 0.2405 0.5108 0.9964 -0.283306 6.306354 12.878199 1 RB 1 0 0 0 1 0.2405 0.5108 0.9964 -0.283306 6.306354 12.878198 5 N1 5 0 1-1 1 0.0635 1.0767 -0.3176 1.097701 13.293892 -4.104341 5 N1 5 0 1-1 1 0.0635 1.0767 -0.3176 1.097701 13.293891 -4.104341 9 C2 5 0 1-1 1 0.0915 1.1014 -0.2321 1.126300 13.599233 -2.999838 9 C2 5 0 1-1 1 0.0915 1.1014 -0.2321 1.126300 13.599233 -2.999838 13 C3 5 0 1-1 1 0.1257 1.1294 -0.1253 1.156264 13.945307 -1.618873 13 C3 5 0 1-1 1 0.1257 1.1294 -0.1253 1.156264 13.945307 -1.618873 17 C4 5 0 1-1 1 0.0580 1.2314 -0.0982 0.615034 15.203972 -1.269416 17 C4 5 0 1-1 1 0.0580 1.2314 -0.0982 0.615034 15.203972 -1.269416 21 N5 5 0 1-1 1 0.0037 1.3145 -0.0748 0.177992 16.229761 -0.966731 21 N5 5 0 1-1 1 0.0037 1.3145 -0.0748 0.177992 16.229761 -0.966731 25 C6 5 0 1-1 1 0.2075 1.0543 -0.0492 1.590311 13.017319 -0.636000 25 C6 5 0 1-1 1 0.2074 1.0543 -0.0492 1.590311 13.017319 -0.636000 29 C7 5 0 1 0 1 0.2267 1.0797 0.0583 1.511795 13.330439 0.752964 29 C7 5 0 1 0 1 0.2267 1.0796 0.0583 1.511795 13.330439 0.752964 33 C8 5 0 1 0 1 0.3044 1.0064 0.1316 1.922236 12.425527 1.701084 33 C8 5 0 1 0 1 0.3044 1.0064 0.1316 1.922236 12.425527 1.701084 37 C9 5 0 0 0 1 0.3676 0.9029 0.1027 2.434480 11.148107 1.326928 37 C9 5 0 0 0 1 0.3676 0.9029 0.1027 2.434481 11.148106 1.326929 41 C10 5 0 0-1 1 0.3471 0.8777 -0.0044 2.503329 10.836715 -0.056737 41 C10 5 0 0-1 1 0.3471 0.8777 -0.0044 2.503328 10.836715 -0.056737 45 C11 5 0 0-1 1 0.2690 0.9509 -0.0777 2.090228 11.740516 -1.004857 45 C11 5 0 0-1 1 0.2690 0.9509 -0.0777 2.090228 11.740515 -1.004857 49 N12 5 0 0 0 1 0.5455 0.6355 0.1281 3.661853 7.846148 1.655979 49 N12 5 0 0 0 1 0.5455 0.6355 0.1281 3.661853 7.846148 1.655979 53 C13 5 0 0 0 1 0.5023 0.7214 0.1504 3.306606 8.907002 1.944318 53 C13 5 0 0 0 1 0.5023 0.7214 0.1504 3.306605 8.907002 1.944318 57 C14 5 0 0 0 1 0.4480 0.8263 0.1778 2.860781 10.202450 2.297278 57 C14 5 0 0 0 1 0.4480 0.8263 0.1777 2.860782 10.202450 2.297278 61 C15 5 0 0 0 1 0.4672 0.8481 0.2848 2.782530 10.471244 3.681332 61 C15 5 0 0 0 1 0.4672 0.8481 0.2848 2.782530 10.471244 3.681332 65 N16 5 0 0 0 1 0.4839 0.8657 0.3725 2.725390 10.689045 4.813880 65 N16 5 0 0 0 1 0.4839 0.8657 0.3725 2.725390 10.689045 4.813880 69 H17 5 0 1 0 1 0.1806 1.1568 0.0822 1.131938 14.283380 1.062241 69 H17 5 0 1 0 1 0.1806 1.1568 0.0822 1.131938 14.283380 1.062241 73 H18 5 0 1 0 1 0.3185 1.0278 0.2121 1.860787 12.689753 2.741612 73 H18 5 0 1 0 1 0.3185 1.0278 0.2121 1.860787 12.689753 2.741612 77 H19 5 0 0-1 1 0.3930 0.8004 -0.0284 2.881930 9.882416 -0.367177 77 H19 5 0 0-1 1 0.3930 0.8004 -0.0284 2.881930 9.882415 -0.367177 81 H20 5 0 0-1 1 0.2550 0.9296 -0.1583 2.152189 11.477524 -2.045902 81 H20 5 0 0-1 1 0.2550 0.9296 -0.1583 2.152189 11.477524 -2.045902 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). THE PACKED UNIT CELL CONTAINS NO. NAME X/A Y/B Z/C XCART YCART ZCART ISYM ION --- ---- ------ ------ ------ --------- --------- --------- --- --- 5 N1 0.0635 1.0767 -0.3176 1.097695 13.293886 -4.104342 1 5 6 N1 0.9365 -0.0767 1.3176 4.070043 -0.946891 17.028550 2 0 7 N1 0.9365 0.5767 0.8176 5.079671 7.120391 10.566445 3 0 8 N1 0.0635 0.4233 0.1824 0.088074 5.226609 2.357763 4 0 9 C2 0.0915 1.1014 -0.2321 1.126293 13.599227 -2.999839 1 5 10 C2 0.9085 -0.1014 1.2321 4.041445 -1.252233 15.924047 2 0 11 C2 0.9085 0.6014 0.7321 5.051073 7.425733 9.461942 3 0 12 C2 0.0915 0.3986 0.2679 0.116672 4.921267 3.462266 4 0 13 C3 0.1257 1.1294 -0.1253 1.156257 13.945301 -1.618874 1 5 14 C3 0.8743 -0.1294 1.1253 4.011481 -1.598307 14.543082 2 0 15 C3 0.8743 0.6294 0.6253 5.021108 7.771807 8.080978 3 0 16 C3 0.1257 0.3706 0.3747 0.146636 4.575193 4.843231 4 0 17 C4 0.0580 1.2314 -0.0982 0.615027 15.203967 -1.269416 1 5 18 C4 0.9420 -0.2314 1.0982 4.552711 -2.856972 14.193624 2 0 19 C4 0.9420 0.7314 0.5982 5.562339 9.030472 7.731520 3 0 20 C4 0.0580 0.2686 0.4018 -0.394594 3.316528 5.192689 4 0 21 N5 0.0037 1.3145 -0.0748 0.177985 16.229756 -0.966731 1 5 22 N5 0.9962 -0.3145 1.0748 4.989753 -3.882761 13.890939 2 0 23 N5 0.9962 0.8145 0.5748 5.999381 10.056261 7.428835 3 0 24 N5 0.0037 0.1855 0.4252 -0.831636 2.290739 5.495374 4 0 25 C6 0.2074 1.0543 -0.0492 1.590304 13.017313 -0.636001 1 5 26 C6 0.7925 -0.0543 1.0492 3.577434 -0.670319 13.560209 2 0 27 C6 0.7925 0.5543 0.5492 4.587062 6.843819 7.098105 3 0 28 C6 0.2074 0.4457 0.4508 0.580683 5.503181 5.826104 4 0 29 C7 0.2267 1.0796 0.0583 1.511788 13.330433 0.752964 1 5 30 C7 0.7733 -0.0797 0.9417 3.655950 -0.983439 12.171244 2 0 31 C7 0.7733 0.5796 0.4417 4.665578 7.156939 5.709140 3 0 32 C7 0.2267 0.4204 0.5583 0.502167 5.190061 7.215069 4 0 33 C8 0.3044 1.0064 0.1316 1.922229 12.425521 1.701084 1 5 34 C8 0.6956 -0.0064 0.8684 3.245509 -0.078527 11.223124 2 0 35 C8 0.6956 0.5064 0.3684 4.255136 6.252027 4.761020 3 0 36 C8 0.3044 0.4936 0.6316 0.912608 6.094973 8.163189 4 0 37 C9 0.3676 0.9029 0.1027 2.434474 11.148101 1.326928 1 5 38 C9 0.6324 0.0971 0.8973 2.733264 1.198894 11.597280 2 0 39 C9 0.6324 0.4029 0.3973 3.742892 4.974606 5.135176 3 0 40 C9 0.3676 0.5971 0.6027 1.424853 7.372394 7.789033 4 0 41 C10 0.3471 0.8777 -0.0044 2.503322 10.836709 -0.056738 1 5 42 C10 0.6529 0.1223 1.0044 2.664416 1.510285 12.980946 2 0 43 C10 0.6529 0.3777 0.5044 3.674044 4.663215 6.518842 3 0 44 C10 0.3471 0.6223 0.4956 1.493701 7.683785 6.405367 4 0 45 C11 0.2690 0.9509 -0.0778 2.090222 11.740510 -1.004858 1 5 46 C11 0.7310 0.0491 1.0777 3.077516 0.606485 13.929066 2 0 47 C11 0.7310 0.4509 0.5777 4.087144 5.567015 7.466962 3 0 48 C11 0.2690 0.5491 0.4223 1.080601 6.779985 5.457247 4 0 49 N12 0.5455 0.6355 0.1281 3.661846 7.846143 1.655978 1 5 50 N12 0.4545 0.3645 0.8719 1.505892 4.500852 11.268230 2 0 51 N12 0.4545 0.1355 0.3719 2.515519 1.672648 4.806125 3 0 52 N12 0.5455 0.8645 0.6281 2.652226 10.674352 8.118083 4 0 53 C13 0.5023 0.7214 0.1504 3.306599 8.906997 1.944317 1 5 54 C13 0.4977 0.2786 0.8496 1.861139 3.439998 10.979891 2 0 55 C13 0.4977 0.2214 0.3496 2.870767 2.733502 4.517786 3 0 56 C13 0.5023 0.7786 0.6504 2.296978 9.613498 8.406422 4 0 57 C14 0.4480 0.8263 0.1777 2.860775 10.202444 2.297277 1 5 58 C14 0.5520 0.1737 0.8223 2.306963 2.144550 10.626931 2 0 59 C14 0.5520 0.3263 0.3223 3.316591 4.028950 4.164826 3 0 60 C14 0.4480 0.6737 0.6777 1.851154 8.318050 8.759382 4 0 61 C15 0.4672 0.8481 0.2848 2.782523 10.471238 3.681331 1 5 62 C15 0.5328 0.1519 0.7152 2.385215 1.875756 9.242877 2 0 63 C15 0.5328 0.3481 0.2152 3.394843 4.297744 2.780773 3 0 64 C15 0.4672 0.6519 0.7848 1.772902 8.049256 10.143436 4 0 65 N16 0.4839 0.8657 0.3725 2.725383 10.689039 4.813879 1 5 66 N16 0.5161 0.1343 0.6275 2.442355 1.657955 8.110329 2 0 67 N16 0.5161 0.3657 0.1275 3.451983 4.515545 1.648224 3 0 68 N16 0.4839 0.6343 0.8725 1.715762 7.831455 11.275984 4 0 69 H17 0.1806 1.1568 0.0822 1.131931 14.283374 1.062240 1 5 70 H17 0.8194 -0.1568 0.9178 4.035807 -1.936380 11.861968 2 0 71 H17 0.8194 0.6568 0.4178 5.045435 8.109880 5.399864 3 0 72 H17 0.1806 0.3432 0.5822 0.122310 4.237120 7.524345 4 0 73 H18 0.3185 1.0278 0.2121 1.860780 12.689747 2.741612 1 5 74 H18 0.6815 -0.0278 0.7879 3.306958 -0.342753 10.182596 2 0 75 H18 0.6815 0.5278 0.2879 4.316586 6.516253 3.720492 3 0 76 H18 0.3185 0.4722 0.7121 0.851159 5.830747 9.203717 4 0 77 H19 0.3930 0.8004 -0.0284 2.881923 9.882410 -0.367177 1 5 78 H19 0.6070 0.1996 1.0284 2.285815 2.464585 13.291385 2 0 79 H19 0.6070 0.3004 0.5284 3.295442 3.708915 6.829281 3 0 80 H19 0.3930 0.6996 0.4716 1.872302 8.638085 6.094928 4 0 81 H20 0.2550 0.9296 -0.1583 2.152183 11.477519 -2.045903 1 5 82 H20 0.7450 0.0704 1.1583 3.015555 0.869476 14.970111 2 0 83 H20 0.7450 0.4296 0.6583 4.025183 5.304024 8.508007 3 0 84 H20 0.2550 0.5704 0.3417 1.142562 7.042976 4.416202 4 0 1FIRST NUMERIC PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND YAXIS DOWN THE PAGE SCALE ACROSS IS 4.060 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 2.436 SPACES PER ANGSTROM ( Y AXIS). 2 -1 0 1 2 3 4 5 6 7 .X...X...X...X...X...X...X...X...X...X.. . *22 . . . . *18 . -3Y Y . *70 . -2Y *14 Y . *10 . -1Y * *30,26;6 Y . *74 . .*556 *555 *34 *3 *656 *655 0Y *46 Y . *82 . 1Y *38 Y . **66,51;42 . . *62,58 . 2Y *24 *78 Y . *55 . 3Y *20 *54 Y . *79 . . *72 *59,63 . 4Y *16 *50 **67;43 Y . *12 *39 . 5Y ***8;32;28 *83 Y . *76 *47 . . *1 *36 *35 *2 . 6Y *48 *75 Y . *84 * *27,31;7 . 7Y *40 *11 Y . **44;68 *49 *15 . 8Y **64;60 *71 Y . *80 . . *53 *19 . 9Y *56 Y . *77 *23 . 10Y **61;57 Y . **41;52,65 . . *37 . 11Y *81 Y . *45 . 12Y*566 * *565 *;4;33 *666 *Y65 . *73 . . ***5;29;25 . 13Y *9 Y . *13 . 14Y *69 Y . . . *17 . 15Y Y . . 16Y *21 Y .X...X...X...X...X...X...X...X...X...X.. 2 -1 0 1 2 3 4 5 6 7 1SECOND NUMERIC PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 3.864 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 2.319 SPACES PER ANGSTROM ( Z AXIS). -3 -2 -1 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ....Y...Y...Y..Y...Y...Y...Y...Y...Y...Y...Y..Y...Y...Y...Y...Y...Y...Y..... . *5 . -4Z Z . *9 . -3Z Z . *81 . -2Z *13 Z . * RUN ERROR (PLOTIT 911): MORE THAN 8 POINTS OVERLAP AT LINE NUMBER LINNOW= 8 1THIRD NUMERIC PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 3.864 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 2.319 SPACES PER ANGSTROM ( Z AXIS). 2 -1 0 1 2 3 4 5 6 7 .X..X...X...X...X...X...X...X..X...X... . *5 . -4Z Z . *9 . -3Z Z . *81 . -2Z *13 Z . *17 . . *21 *45 . -1Z *25 *77 Z . *565,555 *41 *2 *665,655 0Z Z . * *69;29 . 1Z *37 Z . *33 **67;49 . . *8 * *57;53 . 2Z *73 *63 Z . . 3Z *12 Z . *61 *75 . 4Z *84 *59 Z . *16 **51 *,65;55;35 . . *20 *39 . 5Z *24 *48 **31;71 Z . *28 *80 . 6Z *4 *44 *43*3 Z . *79 *27 . 7Z * *72;32 *47 *23 Z . *40 *19 . . *36 **66;52 *15 . 8Z * *60;56*83 Z . *76 *62 . 9Z *11 Z . . 10Z *64 *74 Z . * *54;58 *7 . . *50,68*34 . 11Z *38 Z . **30;70 . 12Z Z .*566 *,556;1 *42 *666,656 . 13Z *78 *26 Z . *46 *22 . 14Z *18 Z . *14 . . *82 . 15Z Z . *10 . 16Z Z . . 17Z *6 Z .X..X...X...X...X...X...X...X..X...X... 2 -1 0 1 2 3 4 5 6 7 1FIRST ALPHANUM PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND YAXIS DOWN THE PAGE SCALE ACROSS IS 4.060 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 2.436 SPACES PER ANGSTROM ( Y AXIS). 2 -1 0 1 2 3 4 5 6 7 .X...X...X...X...X...X...X...X...X...X.. . *N5 . . . . *C4 . -3Y Y . *H17 . -2Y *C3 Y . *C2 . -1Y * *C7,C6;N1 Y . *H18 . .*00C *000 *C8 *RB*A0C *A00 0Y *C11 Y . *H20 . 1Y *C9 Y . **N16,N12;C10 . . *C15,C14 . 2Y *N5 *H19 Y . *C13 . 3Y *C4 *C13 Y . *H19 . . *H17 *C14,C15 . 4Y *C3 *N12 **N16;C10 Y . *C2 *C9 . 5Y ***N1;C7;C6 *H20 Y . *H18 *C11 . . *RB *C8 *C8 *RB . 6Y *C11 *H18 Y . *H20 * *C6,C7;N1. 7Y *C9 *C2 Y . **C10;N16*N12 *C3 . 8Y **C15;C14 *H17 Y . *H19 . . *C13 *C4 . 9Y *C13 Y . *H19 *N5 . 10Y **C15;C14 Y . **C10;N12,N16 . . *C9 . 11Y *H20 Y . *C11 . 12Y*0BC * *0B0 *;RB;C8 *ABC *YB0 . *H18 . . ***N1;C7;C6 . 13Y *C2 Y . *C3 . 14Y *H17 Y . . . *C4 . 15Y Y . . 16Y *N5 Y .X...X...X...X...X...X...X...X...X...X.. 2 -1 0 1 2 3 4 5 6 7 1SECOND ALPHANUM PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED YAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 3.864 SPACES PER ANGSTROM ( Y AXIS) SCALE DOWN IS 2.319 SPACES PER ANGSTROM ( Z AXIS). -3 -2 -1 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ....Y...Y...Y..Y...Y...Y...Y...Y...Y...Y...Y..Y...Y...Y...Y...Y...Y...Y..... . *N1 . -4Z Z . *C2 . -3Z Z . *H20 . -2Z *C3 Z . * RUN ERROR (PLOTIT 911): MORE THAN 8 POINTS OVERLAP AT LINE NUMBER LINNOW= 8 1THIRD ALPHANUM PLOT OF PACKED RIGID BODIES OF RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). ORTHOGONALIZED XAXIS ACROSS THE PAGE AND ZAXIS DOWN THE PAGE SCALE ACROSS IS 3.864 SPACES PER ANGSTROM ( X AXIS) SCALE DOWN IS 2.319 SPACES PER ANGSTROM ( Z AXIS). 2 -1 0 1 2 3 4 5 6 7 .X..X...X...X...X...X...X...X..X...X... . *N1 . -4Z Z . *C2 . -3Z Z . *H20 . -2Z *C3 Z . *C4 . . *N5 *C11 . -1Z *C6 *H19 Z . *0B0,000 *C10 *RB *AB0,A00 0Z Z . * *H17;C7 . 1Z *C9 Z . *C8 **N16;N12 . . *N1 * *C14;C13 . 2Z *H18 *C15 Z . . 3Z *C2 Z . *C15 *H18 . 4Z *H20 *C14 Z . *C3 **N12 *,N16;C13;C8 . . *C4 *C9 . 5Z *N5 *C11 **C7;H17 Z . *C6 *H19 . 6Z *RB*C10 * *C10;RB Z . *H19 *C6 . 7Z * *H17;C7 *C11 *N5 Z . *C9 *C4 . . *C8 **N16;N12 *C3 . 8Z * *C14 *;C13;H20 Z . *H18 *C15 . 9Z *C2 Z . . 10Z *C15 *H18 Z . * *C13;C14 *N1 . . *N12 *,N16;C8 . 11Z *C9 Z . **C7;H17 . 12Z Z .*0BC *,00C;RB *C10 *ABC,A0C . 13Z *H19 *C6 Z . *C11 *N5 . 14Z *C4 Z . *C3 . . *H20 . 15Z Z . *C2 . 16Z Z . . 17Z *N1 Z .X..X...X...X...X...X...X...X..X...X... 2 -1 0 1 2 3 4 5 6 7 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). THERE ARE NATMUL= 15 MULTIPLIERS PER ATOM. THEY ARE: ------------------------------------------------------------------------------- 1 RB 1 1.000000 2 1.800000 3 1.800000 1 RB 4 1.800000 5 0.000000 6 0.000000 1 RB 7 0.000000 8 1.800000 9 0.000000 1 RB 10 0.000000 11 0.000000 12 1.800000 1 RB 13 0.000000 14 0.000000 15 0.000000 2 RB 1 1.000000 2 1.800000 3 1.800000 2 RB 4 1.800000 5 0.000000 6 0.000000 2 RB 7 0.000000 8 1.800000 9 0.000000 2 RB 10 0.000000 11 0.000000 12 1.800000 2 RB 13 0.000000 14 0.000000 15 0.000000 3 RB 1 1.000000 2 1.800000 3 1.800000 3 RB 4 1.800000 5 0.000000 6 0.000000 3 RB 7 0.000000 8 1.800000 9 0.000000 3 RB 10 0.000000 11 0.000000 12 1.800000 3 RB 13 0.000000 14 0.000000 15 0.000000 4 RB 1 1.000000 2 1.800000 3 1.800000 4 RB 4 1.800000 5 0.000000 6 0.000000 4 RB 7 0.000000 8 1.800000 9 0.000000 4 RB 10 0.000000 11 0.000000 12 1.800000 4 RB 13 0.000000 14 0.000000 15 0.000000 5 N1 1 -0.304300 2 1.310900 3 1.040000 5 N1 4 0.311800 5 0.120200 6 0.560800 5 N1 7 0.120200 8 -0.233700 9 -0.453000 5 N1 10 0.560800 11 -0.453000 12 3.854500 5 N1 13 0.008786 14 0.093726 15 0.337631 6 N1 1 -0.304300 2 1.310900 3 1.040000 6 N1 4 0.311800 5 0.120200 6 0.560800 6 N1 7 0.120200 8 -0.233700 9 -0.453000 6 N1 10 0.560800 11 -0.453000 12 3.854500 6 N1 13 -0.008786 14 -0.093726 15 -0.337631 7 N1 1 -0.304300 2 1.310900 3 1.040000 7 N1 4 0.311800 5 -0.120200 6 0.560800 7 N1 7 -0.120200 8 -0.233700 9 0.453000 7 N1 10 0.560800 11 0.453000 12 3.854500 7 N1 13 -0.008786 14 0.093726 15 -0.337631 8 N1 1 -0.304300 2 1.310900 3 1.040000 8 N1 4 0.311800 5 -0.120200 6 0.560800 8 N1 7 -0.120200 8 -0.233700 9 0.453000 8 N1 10 0.560800 11 0.453000 12 3.854500 8 N1 13 0.008786 14 -0.093726 15 0.337631 9 C2 1 0.152800 2 2.298400 3 1.750000 9 C2 4 0.450000 5 0.211400 6 1.077500 9 C2 7 0.211400 8 -0.549500 9 -1.039300 9 C2 10 1.077500 11 -1.039300 12 6.994700 9 C2 13 -0.001799 14 -0.010774 15 -0.033227 10 C2 1 0.152800 2 2.298400 3 1.750000 10 C2 4 0.450000 5 0.211400 6 1.077500 10 C2 7 0.211400 8 -0.549500 9 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10 -0.084590 11 -0.220200 12 0.129100 72 H17 13 0.000000 14 0.000000 15 0.000000 73 H18 1 -0.037889 2 0.095400 3 0.670000 73 H18 4 0.009150 5 -0.031800 6 -0.082570 73 H18 7 -0.031800 8 0.104300 9 0.227300 73 H18 10 -0.082570 11 0.227300 12 0.172700 73 H18 13 0.000000 14 0.000000 15 0.000000 74 H18 1 -0.037889 2 0.095400 3 0.670000 74 H18 4 0.009150 5 -0.031800 6 -0.082570 74 H18 7 -0.031800 8 0.104300 9 0.227300 74 H18 10 -0.082570 11 0.227300 12 0.172700 74 H18 13 0.000000 14 0.000000 15 0.000000 75 H18 1 -0.037889 2 0.095400 3 0.670000 75 H18 4 0.009150 5 0.031800 6 -0.082570 75 H18 7 0.031800 8 0.104300 9 -0.227300 75 H18 10 -0.082570 11 -0.227300 12 0.172700 75 H18 13 0.000000 14 0.000000 15 0.000000 76 H18 1 -0.037889 2 0.095400 3 0.670000 76 H18 4 0.009150 5 0.031800 6 -0.082570 76 H18 7 0.031800 8 0.104300 9 -0.227300 76 H18 10 -0.082570 11 -0.227300 12 0.172700 76 H18 13 0.000000 14 0.000000 15 0.000000 77 H19 1 -0.036994 2 0.089410 3 0.670000 77 H19 4 0.015040 5 -0.042710 6 -0.087530 77 H19 7 -0.042710 8 0.119800 9 0.224600 77 H19 10 -0.087530 11 0.224600 12 0.133400 77 H19 13 0.000000 14 0.000000 15 0.000000 78 H19 1 -0.036994 2 0.089410 3 0.670000 78 H19 4 0.015040 5 -0.042710 6 -0.087530 78 H19 7 -0.042710 8 0.119800 9 0.224600 78 H19 10 -0.087530 11 0.224600 12 0.133400 78 H19 13 0.000000 14 0.000000 15 0.000000 79 H19 1 -0.036994 2 0.089410 3 0.670000 79 H19 4 0.015040 5 0.042710 6 -0.087530 79 H19 7 0.042710 8 0.119800 9 -0.224600 79 H19 10 -0.087530 11 -0.224600 12 0.133400 79 H19 13 0.000000 14 0.000000 15 0.000000 80 H19 1 -0.036994 2 0.089410 3 0.670000 80 H19 4 0.015040 5 0.042710 6 -0.087530 80 H19 7 0.042710 8 0.119800 9 -0.224600 80 H19 10 -0.087530 11 -0.224600 12 0.133400 80 H19 13 0.000000 14 0.000000 15 0.000000 81 H20 1 -0.037984 2 0.095330 3 0.670000 81 H20 4 0.009870 5 -0.032950 6 -0.088140 81 H20 7 -0.032950 8 0.101800 9 0.223500 81 H20 10 -0.088140 11 0.223500 12 0.174300 81 H20 13 0.000000 14 0.000000 15 0.000000 82 H20 1 -0.037984 2 0.095330 3 0.670000 82 H20 4 0.009870 5 -0.032950 6 -0.088140 82 H20 7 -0.032950 8 0.101800 9 0.223500 82 H20 10 -0.088140 11 0.223500 12 0.174300 82 H20 13 0.000000 14 0.000000 15 0.000000 83 H20 1 -0.037984 2 0.095330 3 0.670000 83 H20 4 0.009870 5 0.032950 6 -0.088140 83 H20 7 0.032950 8 0.101800 9 -0.223500 83 H20 10 -0.088140 11 -0.223500 12 0.174300 83 H20 13 0.000000 14 0.000000 15 0.000000 84 H20 1 -0.037984 2 0.095330 3 0.670000 84 H20 4 0.009870 5 0.032950 6 -0.088140 84 H20 7 0.032950 8 0.101800 9 -0.223500 84 H20 10 -0.088140 11 -0.223500 12 0.174300 84 H20 13 0.000000 14 0.000000 15 0.000000 1 RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172). SUMS OF ALL ATOM MULTIPLIER MODELS FOR ALL RIGID BODIES AND FOR THE WHOLE CELL ------------------------------------------------------------------------------- BODY 1 BODY 2 BODY 3 BODY 4 BODY 5 BODY 6 BODY 7 BODY 8 BODY 9 CELL ------------------------------------------------------------------------------- 0 -------- -------- -------- -------- -------- 1 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 CHG: 1. CHARGES FROM SOMEWHERE,I DONT KNOW WHERE 0 -------- -------- -------- -------- -------- 2 1.800000 0.000000 0.000000 0.000000 69.761551 0.000000 0.000000 0.000000 0.000000 286.246338 SPOL 2. CHARGES FROM INDO ON TCNQ- IN RB:TCNQ, AUG.1978 0 -------- -------- -------- -------- -------- 3 1.800000 0.000000 0.000000 0.000000 27.840002 0.000000 0.000000 0.000000 0.000000 118.559982 SPOL 3. SCALAR POLARIZABILITY:TCNQ- FROM INDO ON TCNQ- IN RB:TCNQ, AUG.1978 0 -------- -------- -------- -------- -------- 4 1.800000 0.000000 0.000000 0.000000 22.649250 0.000000 0.000000 0.000000 0.000000 97.796997 AXX= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 5 0.000000 0.000000 0.000000 0.000000 -37.190010 0.000000 0.000000 0.000000 0.000000 -0.000002 AXY= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 6 0.000000 0.000000 0.000000 0.000000 32.592777 0.000000 0.000000 0.000000 0.000000 130.371094 AXZ= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 7 0.000000 0.000000 0.000000 0.000000 -37.190010 0.000000 0.000000 0.000000 0.000000 -0.000002 AYX= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 8 1.800000 0.000000 0.000000 0.000000 89.333313 0.000000 0.000000 0.000000 0.000000 364.533569 AYY= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 9 0.000000 0.000000 0.000000 0.000000 -68.495995 0.000000 0.000000 0.000000 0.000000 0.000000 AYZ= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 10 0.000000 0.000000 0.000000 0.000000 32.592777 0.000000 0.000000 0.000000 0.000000 130.371094 AZX= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 11 0.000000 0.000000 0.000000 0.000000 -68.495995 0.000000 0.000000 0.000000 0.000000 0.000000 AZY= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 12 1.800000 0.000000 0.000000 0.000000 97.301918 0.000000 0.000000 0.000000 0.000000 396.407562 AZZ= 4. SCALAR POLARIZARIBILITY FROM TEACHOUT AND PACK 0 -------- -------- -------- -------- -------- 13 0.000000 0.000000 0.000000 0.000000 0.012448 0.000000 0.000000 0.000000 0.000000 0.000000 MUHX 5. POLARIZATION TENSOR FROM INDO ON TCNQ- IN RB:TCNQ, AUG. 1978 0 -------- -------- -------- -------- -------- 14 0.000000 0.000000 0.000000 0.000000 0.013915 0.000000 0.000000 0.000000 0.000000 0.000000 MUHY 5. POLARIZATION TENSOR FROM INDO ON TCNQ- IN RB:TCNQ, AUG. 1978 0 -------- -------- -------- -------- -------- 15 0.000000 0.000000 0.000000 0.000000 -0.005154 0.000000 0.000000 0.000000 0.000000 -0.000000 MUHZ 5. POLARIZATION TENSOR FROM INDO ON TCNQ- IN RB:TCNQ, AUG. 1978 1END OF CELMAP RUN FOR: RB-TCNQ (I) P2-1/C A.HOEKSTRA,T.SPOELDER, AND A.VOS,ACTA B28,14(172).