Re(CO)4(PhBT) 1 9.544 12.370 14.989 113.620 95.236 94.390 x, y, z 1 -x, -y, -z H4B 0.31930 0.48570 0.68990 0 0.10000 7 H4A 0.22180 -0.21410 0.79300 0 0.10000 7 H11B 0.28920 0.98380 0.27510 0 0.10000 7 H11A 0.36970 0.69840 1.20130 0 0.10000 7 H9A 0.62730 0.44410 1.08560 0 0.10000 7 H9B 0.59750 0.87310 0.40910 0 0.10000 7 H3B 0.56640 0.49990 0.71150 0 0.10000 7 H3A 0.46170 -0.22680 0.78370 0 0.10000 7 H5A 0.13920 -0.03320 0.87610 0 0.10000 7 H5B 0.19850 0.57910 0.60330 0 0.10000 7 H12B 0.11650 0.90040 0.33750 0 0.10000 7 H12A 0.17490 0.55570 1.13410 0 0.10000 7 H10A 0.59920 0.64480 1.18170 0 0.10000 7 H10B 0.52900 0.97280 0.31150 0 0.10000 7 H2A 0.62740 -0.05790 0.85670 0 0.10000 7 H2B 0.70090 0.60640 0.64250 0 0.10000 7 C14B 0.08670 0.59610 0.35450 0 0.01700 0.03200 0.03200 0.00500 0.00500 0.02700 8 C12B 0.21340 0.89320 0.35220 0 0.01700 0.01600 0.01600 0.00300 0.00200 0.00700 8 C12A 0.26670 0.53200 1.12460 0 0.02300 0.01900 0.01300 0.00500 0.00200 0.00800 8 C10A 0.51880 0.58640 1.15270 0 0.02500 0.02500 0.02200 -0.00900 0.00400 0.01400 8 C10B 0.45960 0.93730 0.33640 0 0.02400 0.01700 0.01500 -0.00200 0.00400 0.00900 8 C8A 0.41570 0.38360 1.05820 0 0.02200 0.02500 0.01000 0.00400 0.00400 0.01200 8 C8B 0.39580 0.82610 0.42940 0 0.01700 0.00700 0.01300 0.00100 0.00400 0.00200 8 C16B -0.05800 0.79100 0.43130 0 0.01900 0.03700 0.03000 0.00700 0.01300 0.02300 8 C16A -0.03200 0.12060 0.94070 0 0.02300 0.02100 0.01800 0.00900 -0.00100 0.00200 8 C2B 0.60030 0.60080 0.63490 0 0.01500 0.01700 0.01000 0.00400 0.00200 0.00400 8 C2A 0.52910 -0.05230 0.86000 0 0.03100 0.02000 0.01600 0.00900 0.01000 0.00900 8 C4A 0.28730 -0.14370 0.82350 0 0.02600 0.01800 0.02200 0.00200 0.00700 0.00600 8 C4B 0.37200 0.53020 0.66250 0 0.02500 0.01500 0.01600 0.00600 0.00700 0.00600 8 C6B 0.37990 0.65050 0.57200 0 0.01600 0.00800 0.00600 0.00100 0.00200 -0.00100 8 C6A 0.33710 0.06620 0.91560 0 0.02300 0.02000 0.01200 0.01300 0.00600 0.00600 8 C11B 0.31710 0.94410 0.31520 0 0.02900 0.01400 0.02100 0.00200 0.00500 0.00900 8 C11A 0.38270 0.61780 1.16500 0 0.02700 0.01800 0.01400 0.00700 0.00400 0.01100 8 C9B 0.50010 0.87820 0.39390 0 0.02100 0.01300 0.01400 0.00200 0.00200 0.00400 8 C9A 0.53560 0.46720 1.09680 0 0.01500 0.02200 0.01500 0.00400 0.00400 0.00900 8 C13A 0.27770 0.41240 1.07040 0 0.02300 0.02400 0.01300 0.00400 -0.00200 0.00600 8 C15B 0.00200 0.66700 0.54440 0 0.01400 0.02200 0.02000 0.00700 0.00100 0.00500 8 C13B 0.24930 0.83210 0.41010 0 0.01700 0.01400 0.01400 0.00400 -0.00100 0.00000 8 C17A 0.09860 0.28870 0.87950 0 0.01000 0.02100 0.03600 0.00500 0.00500 0.00700 8 C17B 0.14100 0.89780 0.59720 0 0.02400 0.02000 0.02800 0.00800 0.01000 0.01600 8 C14A 0.12460 0.23890 1.12830 0 0.01600 0.01500 0.02700 0.00200 0.00400 0.00800 8 C1B 0.52760 0.65580 0.58270 0 0.01600 0.00900 0.00900 0.00000 0.00000 0.00200 8 C1A 0.48080 0.05600 0.90750 0 0.02100 0.02200 0.01200 0.00400 0.00600 0.00900 8 C3A 0.43100 -0.15150 0.81760 0 0.03000 0.01900 0.01500 0.00400 0.00500 0.00700 8 C15A -0.03550 0.36110 1.04670 0 0.01900 0.02500 0.01500 -0.00600 -0.00700 0.00200 8 C3B 0.52050 0.53790 0.67520 0 0.02400 0.01600 0.01500 0.00600 0.00200 0.00500 8 C5B 0.29910 0.58540 0.61130 0 0.02100 0.01000 0.01600 -0.00200 0.00100 0.00100 8 C5A 0.23760 -0.03730 0.87200 0 0.02200 0.01800 0.01800 0.00200 0.00300 0.00800 8 C7A 0.42670 0.25720 1.00040 0 0.01600 0.01400 0.00800 0.00000 0.00000 0.00500 8 C7B 0.43010 0.76170 0.48870 0 0.01400 0.01300 0.01100 0.00600 0.00200 0.00200 8 N1B 0.32740 0.71110 0.51800 0 0.02000 0.01100 0.00800 0.00400 0.00400 0.00500 8 N1A 0.30800 0.18160 0.96760 0 0.02100 0.01900 0.01800 0.00400 0.00100 0.01000 8 O1B 0.06730 0.51100 0.28470 0 0.04500 0.02600 0.01900 0.00000 0.00000 0.00200 8 O1A 0.13170 0.22880 1.20040 0 0.04500 0.03000 0.02000 -0.00500 0.00200 0.01100 8 O3A -0.12150 0.04050 0.90450 0 0.02800 0.02300 0.04600 -0.00800 -0.00500 0.00600 8 O3B -0.15880 0.81870 0.40250 0 0.01900 0.07500 0.05500 0.01900 0.01400 0.05100 8 O4A 0.08950 0.30500 0.81030 0 0.04600 0.04400 0.02400 0.00800 -0.00100 0.01800 8 O4B 0.15260 0.98640 0.66560 0 0.05100 0.02200 0.04200 0.01500 0.00800 0.01200 8 O2B -0.06760 0.62270 0.58150 0 0.02000 0.03700 0.03100 0.00200 0.01100 0.02100 8 O2A -0.11940 0.42460 1.07600 0 0.02800 0.03000 0.04300 0.01500 0.00300 0.00200 8 S1B 0.60013 0.74102 0.52621 0 0.01800 0.01590 0.01630 0.00000 0.00090 0.00910 8 S1A 0.57857 0.19677 0.96742 0 0.01650 0.02270 0.02030 0.00400 0.00510 0.00860 8 Re1A 0.11012 0.26009 1.00256 0 0.01230 0.01945 0.01918 0.00197 -0.00010 0.00754 8 Re1B 0.11274 0.74583 0.47819 0 0.01162 0.01814 0.01984 0.00423 0.00361 0.01148 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 0.30107 0.48554 0.74265 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 6555501 -6566601 # Add all atoms in box of enclosure # [2F9:ADRO, 2F9:ANRT, F9:A/2, F9:B/2, F9:C/2] 0 404 6655501 6655501 1 64 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 64 1 64 4.000 2 1 16 1 16 0 0.65 0.71 2 1 16 17 50 0 0.65 1.16 2 1 16 51 52 0 0.65 1.16 2 1 16 53 60 0 0.65 1.16 2 1 16 61 62 0 0.65 1.50 2 1 16 63 64 0 0.65 1.83 2 17 50 1 16 0 0.65 1.16 2 17 50 17 50 0 0.65 1.61 2 17 50 51 52 0 0.65 1.61 2 17 50 53 60 0 0.65 1.61 2 17 50 61 62 0 0.65 1.95 2 17 50 63 64 0 0.65 2.28 2 51 52 1 16 0 0.65 1.16 2 51 52 17 50 0 0.65 1.61 2 51 52 51 52 0 0.65 1.61 2 51 52 53 60 0 0.65 1.61 2 51 52 61 62 0 0.65 1.95 2 51 52 63 64 0 0.65 2.28 2 53 60 1 16 0 0.65 1.16 2 53 60 17 50 0 0.65 1.61 2 53 60 51 52 0 0.65 1.61 2 53 60 53 60 0 0.65 1.61 2 53 60 61 62 0 0.65 1.95 2 53 60 63 64 0 0.65 2.28 2 61 62 1 16 0 0.65 1.50 2 61 62 17 50 0 0.65 1.95 2 61 62 51 52 0 0.65 1.95 2 61 62 53 60 0 0.65 1.95 2 61 62 61 62 0 0.65 2.29 2 61 62 63 64 0 0.65 2.62 2 63 64 1 16 0 0.65 1.83 2 63 64 17 50 0 0.65 2.28 2 63 64 51 52 0 0.65 2.28 2 63 64 53 60 0 0.65 2.28 2 63 64 61 62 0 0.65 2.62 0 63 64 63 64 0 0.65 2.95 # Best plane view 2 506 2 1 16 0 0 0 0.00 2 17 50 0 0 0 1.00 2 51 52 0 0 0 1.00 2 53 60 0 0 0 1.00 2 61 62 0 0 0 1.00 0 63 64 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 16 1 16 1 0.65 0.71 0.01 # H-C: 2 822 0 1 16 17 50 1 0.65 1.16 0.01 # H-N: 2 822 0 1 16 51 52 1 0.65 1.16 0.01 # H-O: 2 822 0 1 16 53 60 1 0.65 1.16 0.01 # H-S: 2 822 0 1 16 61 62 1 0.65 1.50 0.01 # H-Re: 2 822 0 1 16 63 64 1 0.65 1.83 0.01 # --C-- # C-C: 2 822 0 17 50 17 50 5 0.65 1.61 0.05 # C-N: 2 822 0 17 50 51 52 5 0.65 1.61 0.05 # C-O: 2 822 0 17 50 53 60 5 0.65 1.61 0.05 # C-S: 2 822 0 17 50 61 62 5 0.65 1.95 0.05 # C-Re: 2 822 0 17 50 63 64 5 0.65 2.28 0.05 # --N-- # N-N: 2 822 0 51 52 51 52 5 0.65 1.61 0.05 # N-O: 2 822 0 51 52 53 60 5 0.65 1.61 0.05 # N-S: 2 822 0 51 52 61 62 5 0.65 1.95 0.05 # N-Re: 2 822 0 51 52 63 64 5 0.65 2.28 0.05 # --O-- # O-O: 2 822 0 53 60 53 60 5 0.65 1.61 0.05 # O-S: 2 822 0 53 60 61 62 5 0.65 1.95 0.05 # O-Re: 2 822 0 53 60 63 64 5 0.65 2.28 0.05 # --S-- # S-S: 2 822 0 61 62 61 62 5 0.65 2.29 0.05 # S-Re: 2 822 0 61 62 63 64 5 0.65 2.62 0.05 # --Re-- # Re-Re: 2 822 0 63 64 63 64 5 0.65 2.95 0.05 # Explicit bond ORIGs for cell outline (STORE) 2 821 6555501 6565501 6555501 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 6555501 6555601 6566601 6566501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 6566601 6565601 6566601 6556601 0 0 0 0 0 5 0.00 0.00 0.01 2 821 6556601 6555601 6556601 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 6566501 6565501 6566501 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 821 6565601 6555601 6565601 6565501 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 16 # Change pen color [I9:COLOR] 0 204 -7040363 # --C-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 17 50 # Change pen color [I9:COLOR] 0 204 -5921197 # --N-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 51 52 # Change pen color [I9:COLOR] 0 204-14062195 # --O-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 53 60 # Change pen color [I9:COLOR] 0 204-14062195 # --S-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 61 62 # Change pen color [I9:COLOR] 0 204 -8669563 # --Re-- 1 705 4 0 4 0 0.000 0.000 0.000 0 0 0 63 64 # 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 16 1 16 1 0.65 0.71 0.01 # H-C: 2 812 0 1 16 17 50 1 0.65 1.16 0.01 # H-N: 2 812 0 1 16 51 52 1 0.65 1.16 0.01 # H-O: 2 812 0 1 16 53 60 1 0.65 1.16 0.01 # H-S: 2 812 0 1 16 61 62 1 0.65 1.50 0.01 # H-Re: 2 812 0 1 16 63 64 1 0.65 1.83 0.01 # --C-- # C-C: 2 812 0 17 50 17 50 5 0.65 1.61 0.05 # C-N: 2 812 0 17 50 51 52 5 0.65 1.61 0.05 # C-O: 2 812 0 17 50 53 60 5 0.65 1.61 0.05 # C-S: 2 812 0 17 50 61 62 5 0.65 1.95 0.05 # C-Re: 2 812 0 17 50 63 64 5 0.65 2.28 0.05 # --N-- # N-N: 2 812 0 51 52 51 52 5 0.65 1.61 0.05 # N-O: 2 812 0 51 52 53 60 5 0.65 1.61 0.05 # N-S: 2 812 0 51 52 61 62 5 0.65 1.95 0.05 # N-Re: 2 812 0 51 52 63 64 5 0.65 2.28 0.05 # --O-- # O-O: 2 812 0 53 60 53 60 5 0.65 1.61 0.05 # O-S: 2 812 0 53 60 61 62 5 0.65 1.95 0.05 # O-Re: 2 812 0 53 60 63 64 5 0.65 2.28 0.05 # --S-- # S-S: 2 812 0 61 62 61 62 5 0.65 2.29 0.05 # S-Re: 2 812 0 61 62 63 64 5 0.65 2.62 0.05 # --Re-- # Re-Re: 2 812 0 63 64 63 64 5 0.65 2.95 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 6555501 6565501 6555501 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 6555501 6555601 6566601 6566501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 6566601 6565601 6566601 6556601 0 0 0 0 0 5 0.00 0.00 0.01 2 811 6556601 6555601 6556601 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 6566501 6565501 6566501 6556501 0 0 0 0 0 5 0.00 0.00 0.01 2 811 6565601 6555601 6565601 6565501 0 0 0 0 0 5 0.00 0.00 0.01 # Close plot 0 202 # End instructions 0 -1