ali-386 1 20.640 7.454 22.897 90.000 101.164 90.000 x, y, z -x+1/2, y, -z x+1/2, y+1/2, z+1/2 -x+1, y+1/2, -z+1/2 -x, -y, -z x-1/2, -y, z -x+1/2, -y+1/2, -z+1/2 1 x, -y+1/2, z+1/2 H10 0.82330 0.88020 0.55070 0 0.10000 7 H11 0.76170 0.79430 0.67400 0 0.10000 7 H12 0.70330 0.98350 0.72320 0 0.10000 7 H14 0.84840 1.34110 0.73330 0 0.10000 7 H15 0.90290 1.14050 0.68450 0 0.10000 7 H8 0.88680 0.92820 0.39910 0 0.10000 7 H9 0.80510 0.96970 0.45260 0 0.10000 7 H2 1.17460 0.48670 0.64220 0 0.10000 7 H3 1.17500 0.59270 0.54870 0 0.10000 7 H1 1.07780 0.49300 0.67920 0 0.10000 7 H7 0.98530 0.80150 0.44290 0 0.10000 7 H4 1.07900 0.71000 0.49230 0 0.10000 7 C12 0.74410 1.01990 0.71580 0 0.05100 0.07300 0.10500 -0.01600 0.04600 -0.03200 8 C13 0.76820 1.18730 0.73390 0 0.03700 0.05300 0.04200 0.00360 0.01370 0.00100 8 C14 0.82930 1.23030 0.72180 0 0.04500 0.04900 0.06300 0.00000 0.02500 0.00200 8 C10 0.85630 0.86280 0.52870 0 0.05000 0.07300 0.04900 0.00700 0.01100 0.00900 8 C9 0.84500 0.91730 0.47010 0 0.06400 0.08000 0.04800 -0.00500 -0.00300 0.01400 8 C8 0.89350 0.89280 0.43870 0 0.09000 0.06900 0.03500 -0.01900 0.00900 0.00600 8 C15 0.86210 1.10750 0.69260 0 0.04600 0.05700 0.07300 0.00900 0.03200 0.00700 8 C3 1.13660 0.59740 0.56420 0 0.04300 0.07500 0.09600 -0.00600 0.03200 -0.03300 8 C2 1.13630 0.53430 0.61930 0 0.04100 0.08500 0.09100 0.00600 0.00400 -0.03500 8 C1 1.07840 0.54070 0.64180 0 0.04300 0.07600 0.06200 0.01100 0.00400 -0.01500 8 C7 0.95190 0.81700 0.46450 0 0.07200 0.06100 0.03600 -0.01800 0.02200 -0.00800 8 C6 0.96120 0.76260 0.52396 0 0.04700 0.04200 0.03900 -0.01300 0.01800 -0.00940 8 C5 1.02300 0.68000 0.55500 0 0.04100 0.04400 0.05400 -0.00950 0.02300 -0.01900 8 C4 1.07950 0.66920 0.53080 0 0.05800 0.05700 0.06700 -0.00900 0.03300 -0.02200 8 C11 0.77990 0.90520 0.68650 0 0.05700 0.07000 0.09800 -0.01100 0.04000 -0.03500 8 N1 1.02370 0.61450 0.61030 0 0.03900 0.05800 0.04700 0.00540 0.01350 -0.01100 8 N2 0.91292 0.78580 0.55501 0 0.04100 0.05600 0.03600 -0.00170 0.01300 -0.00020 8 N3 0.83920 0.94600 0.67532 0 0.05100 0.05400 0.05900 0.00500 0.02450 -0.00500 8 N4 0.83110 0.41480 0.59342 0 0.05500 0.06700 0.04800 -0.00200 0.00800 -0.00400 8 N5 1.03527 1.00890 0.70265 0 0.03900 0.05800 0.04900 0.00310 0.01910 -0.00580 8 O6 1.00065 0.99060 0.65227 0 0.05600 0.08800 0.03800 -0.00270 0.00930 -0.00810 8 O5 1.01958 0.92550 0.74533 0 0.06900 0.08200 0.05000 -0.01400 0.01280 0.01200 8 O4 1.08400 1.10820 0.71142 0 0.05100 0.07300 0.06700 -0.01400 0.02210 -0.00410 8 O3 0.80869 0.55140 0.61516 0 0.05500 0.07300 0.08400 0.00460 0.02080 -0.00700 8 O2 0.79530 0.30210 0.56680 0 0.06600 0.10400 0.10100 -0.00700 -0.00500 -0.03700 8 O1 0.89291 0.39830 0.60169 0 0.05000 0.07100 0.06000 0.00520 0.01730 -0.00950 8 Pb1 0.92766 0.68831 0.66002 0 0.03782 0.05341 0.03351 0.00596 0.01445 0.00089 8 ORIG 0.00000 0.00000 0.00000 7 0.01000 0.00000 0.00000 0.00000 0.00000 0.00000 0 CELLMDPT 0.50000 0.50000 0.50000 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0 CENTROID 0.93178 0.80975 0.60512 0 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0 # Set plot boundary, margin and view distance # [F9:W, F9:H, F9:VD, F9:MRGN] 0 301 10.700 8.200 30.000 0.300 # Initialise plotter 0 201 # Set pen color [I9:COLOR] 0 204 0 # Set pen width [F9:WIDTH] 0 205 1.00 # Store origin atoms for cell outline 0 401 4055501 -4066601 # Add all atoms in box of enclosure # [2F9:ADRO, 2F9:ANRT, F9:A/2, F9:B/2, F9:C/2] 0 404 4155501 4155501 1 39 0.500 0.500 0.500 # Complete cell [2I9:ANRO, 2I9:ANRT, F9:DMAX] # [2I3:ANRO, 2I3:ANRT, I3:TYPE, F6:DMIN, F6:DMAX] 2 406 1 39 1 39 4.000 2 1 12 1 12 0 0.65 0.71 2 1 12 13 27 0 0.65 1.16 2 1 12 28 32 0 0.65 1.16 2 1 12 33 38 0 0.65 1.16 2 1 12 39 39 0 0.65 2.02 2 13 27 1 12 0 0.65 1.16 2 13 27 13 27 0 0.65 1.61 2 13 27 28 32 0 0.65 1.61 2 13 27 33 38 0 0.65 1.61 2 13 27 39 39 0 0.65 2.47 2 28 32 1 12 0 0.65 1.16 2 28 32 13 27 0 0.65 1.61 2 28 32 28 32 0 0.65 1.61 2 28 32 33 38 0 0.65 1.61 2 28 32 39 39 0 0.65 2.47 2 33 38 1 12 0 0.65 1.16 2 33 38 13 27 0 0.65 1.61 2 33 38 28 32 0 0.65 1.61 2 33 38 33 38 0 0.65 1.61 2 33 38 39 39 0 0.65 2.47 2 39 39 1 12 0 0.65 2.02 2 39 39 13 27 0 0.65 2.47 2 39 39 28 32 0 0.65 2.47 2 39 39 33 38 0 0.65 2.47 0 39 39 39 39 0 0.65 3.33 # Best plane view 2 506 2 1 12 0 0 0 0.00 2 13 27 0 0 0 1.00 2 28 32 0 0 0 1.00 2 33 38 0 0 0 1.00 0 39 39 0 0 0 1.00 # Apply ellipsoid scaling [3X9, I9:SCALE2] 0 604 0 0 0 -50 # Apply incremental positioning and scaling 0 611 0.000 0.000 0.850 0 1001 0.040 # All possible bonds (STORE) # --H-- # H-H: 2 822 0 1 12 1 12 1 0.65 0.71 0.01 # H-C: 2 822 0 1 12 13 27 1 0.65 1.16 0.01 # H-N: 2 822 0 1 12 28 32 1 0.65 1.16 0.01 # H-O: 2 822 0 1 12 33 38 1 0.65 1.16 0.01 # H-Pb: 2 822 0 1 12 39 39 1 0.65 2.02 0.01 # --C-- # C-C: 2 822 0 13 27 13 27 5 0.65 1.61 0.05 # C-N: 2 822 0 13 27 28 32 5 0.65 1.61 0.05 # C-O: 2 822 0 13 27 33 38 5 0.65 1.61 0.05 # C-Pb: 2 822 0 13 27 39 39 5 0.65 2.47 0.05 # --N-- # N-N: 2 822 0 28 32 28 32 5 0.65 1.61 0.05 # N-O: 2 822 0 28 32 33 38 5 0.65 1.61 0.05 # N-Pb: 2 822 0 28 32 39 39 5 0.65 2.47 0.05 # --O-- # O-O: 2 822 0 33 38 33 38 5 0.65 1.61 0.05 # O-Pb: 2 822 0 33 38 39 39 5 0.65 2.47 0.05 # --Pb-- # Pb-Pb: 2 822 0 39 39 39 39 5 0.65 3.33 0.05 # Explicit bond ORIGs for cell outline (STORE) 2 821 4055501 4065501 4055501 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 4055501 4055601 4066601 4066501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 4066601 4065601 4066601 4056601 0 0 0 0 0 5 0.00 0.00 0.01 2 821 4056601 4055601 4056601 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 4066501 4065501 4066501 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 4065601 4055601 4065601 4065501 0 0 0 0 0 5 0.00 0.00 0.01 # Draw atoms [4I9:STYLE, 3F9:LABEL] # [2X9, 2I9:ANR] # Change pen color [I9:COLOR] 0 204 -2189708 # --H-- 1 704 0 0 0 0 0.000 0.000 0.000 0 0 0 1 12 # Change pen color [I9:COLOR] 0 204 -7040363 # --C-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 13 27 # Change pen color [I9:COLOR] 0 204 -5921197 # --N-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 28 32 # Change pen color [I9:COLOR] 0 204-14062195 # --O-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 33 38 # Change pen color [I9:COLOR] 0 204 -7040363 # --Pb-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 39 39 # Change pen color [I9:COLOR] 0 204 -3355443 # Change pen width [F9:WIDTH] 0 205 0.50 # All possible bonds (DRAW) # --H-- # H-H: 2 812 0 1 12 1 12 1 0.65 0.71 0.01 # H-C: 2 812 0 1 12 13 27 1 0.65 1.16 0.01 # H-N: 2 812 0 1 12 28 32 1 0.65 1.16 0.01 # H-O: 2 812 0 1 12 33 38 1 0.65 1.16 0.01 # H-Pb: 2 812 0 1 12 39 39 1 0.65 2.02 0.01 # --C-- # C-C: 2 812 0 13 27 13 27 5 0.65 1.61 0.05 # C-N: 2 812 0 13 27 28 32 5 0.65 1.61 0.05 # C-O: 2 812 0 13 27 33 38 5 0.65 1.61 0.05 # C-Pb: 2 812 0 13 27 39 39 5 0.65 2.47 0.05 # --N-- # N-N: 2 812 0 28 32 28 32 5 0.65 1.61 0.05 # N-O: 2 812 0 28 32 33 38 5 0.65 1.61 0.05 # N-Pb: 2 812 0 28 32 39 39 5 0.65 2.47 0.05 # --O-- # O-O: 2 812 0 33 38 33 38 5 0.65 1.61 0.05 # O-Pb: 2 812 0 33 38 39 39 5 0.65 2.47 0.05 # --Pb-- # Pb-Pb: 2 812 0 39 39 39 39 5 0.65 3.33 0.05 # Change pen color [I9:COLOR] 0 204-10066329 # Change pen width [F9:WIDTH] 0 205 0.50 # Explicit bond ORIGs for cell outline (DRAW) # [2I9:ADR1, 2I9:ADR2] # [4X3, I3:TYPE, 2X6, F6:RADIUS] 2 811 4055501 4065501 4055501 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 4055501 4055601 4066601 4066501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 4066601 4065601 4066601 4056601 0 0 0 0 0 5 0.00 0.00 0.01 2 811 4056601 4055601 4056601 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 4066501 4065501 4066501 4056501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 4065601 4055601 4065601 4065501 0 0 0 0 0 5 0.00 0.00 0.01 # Close plot 0 202 # End instructions 0 -1