1 1 8.057 15.275 19.712 108.416 94.431 101.044 x, y, z 1 -x, -y, -z H34C 0.86880 0.66220 0.49650 0 0.10000 7 H34B 0.89960 0.72230 0.44350 0 0.10000 7 H34A 1.05800 0.12300 0.25300 0 0.10000 7 H36A 0.20980 0.52810 0.57600 0 0.10000 7 H36C 0.21780 0.63930 0.60710 0 0.10000 7 H36B 0.04700 0.56760 0.55890 0 0.10000 7 H34D 0.84450 0.76870 0.52070 0 0.10000 7 H10 0.24310 1.09400 0.52880 0 0.10000 7 H11 0.36470 1.04940 0.42200 0 0.10000 7 H12 0.38110 0.89280 0.36970 0 0.10000 7 H13 0.46280 0.37680 0.23570 0 0.10000 7 H14 0.52810 0.22930 0.20110 0 0.10000 7 H16 0.43210 0.21340 0.39670 0 0.10000 7 H17 0.37330 0.36190 0.42500 0 0.10000 7 H28B 0.03780 1.30380 1.12210 0 0.10000 7 H28C 0.15880 1.39890 1.17820 0 0.10000 7 H28A 0.23570 1.33160 1.11470 0 0.10000 7 H8 0.17910 0.82440 0.52640 0 0.10000 7 H2 0.06700 1.23570 0.69930 0 0.10000 7 H1 0.02030 1.36370 0.79040 0 0.10000 7 H4 -0.16900 1.06480 0.80070 0 0.10000 7 H5 -0.21020 1.19860 0.88820 0 0.10000 7 H24 0.89870 -0.19480 0.00960 0 0.10000 7 H20 0.80490 0.04840 0.12450 0 0.10000 7 H23 0.73980 -0.27390 0.07400 0 0.10000 7 H22 0.60920 -0.18910 0.16730 0 0.10000 7 H30C -0.21850 0.54670 0.29660 0 0.10000 7 H30B -0.14310 0.49450 0.22580 0 0.10000 7 H30A -0.19110 0.44180 0.28250 0 0.10000 7 H38C 0.70210 0.21290 0.06420 0 0.10000 7 H38B 0.59880 0.20130 -0.01190 0 0.10000 7 H38A 0.52440 0.13630 0.03350 0 0.10000 7 H26A -0.50440 1.35750 1.03570 0 0.10000 7 H26B -0.54460 1.45910 1.04570 0 0.10000 7 H26C -0.44260 1.44180 1.11150 0 0.10000 7 H39A 0.98140 0.24140 0.32020 0 0.10000 7 H39B 1.05660 0.30120 0.27150 0 0.10000 7 H39C 0.87140 0.23110 0.24590 0 0.10000 7 H32A 0.40100 0.61790 0.16310 0 0.10000 7 H32C 0.53090 0.71480 0.21180 0 0.10000 7 H32B 0.59130 0.61700 0.19250 0 0.10000 7 H33B 1.25200 0.06700 0.10300 0 0.10000 7 H33A 1.16000 0.13300 0.14240 0 0.10000 7 C39 0.98710 0.24070 0.27060 0 0.03900 0.03500 0.05900 0.00770 0.01100 0.01550 8 C38 0.62890 0.16760 0.02040 0 0.04500 0.05400 0.04300 0.03200 0.00540 0.01100 8 C34 0.83080 0.71000 0.47971 0 0.01860 0.03070 0.03270 0.00200 -0.00110 -0.00090 8 C37 0.72350 0.09400 -0.01761 0 0.02960 0.03590 0.03400 0.01420 0.00950 0.01910 8 C36 0.17220 0.58070 0.56612 0 0.02730 0.02300 0.02390 0.00480 0.00740 0.00810 8 C31 0.43480 0.63280 0.27082 0 0.01940 0.02310 0.02170 0.00230 0.00480 0.00710 8 C30 -0.14550 0.50310 0.27715 0 0.02050 0.03340 0.03240 0.00240 -0.00160 0.01230 8 C33 0.64580 0.67420 0.44662 0 0.02060 0.02320 0.01880 0.00750 0.00590 0.00750 8 C32 0.49470 0.64690 0.20370 0 0.06500 0.02970 0.03100 0.01120 0.02220 0.01300 8 C22 0.67490 -0.15770 0.14021 0 0.02870 0.01850 0.03240 0.00600 0.00760 0.01120 8 C23 0.75160 -0.20750 0.08532 0 0.03120 0.01430 0.03320 0.00950 0.00170 0.00430 8 C20 0.79120 -0.01780 0.11434 0 0.02420 0.01820 0.02100 0.00750 0.00380 0.00450 8 C21 0.69540 -0.06080 0.15529 0 0.02160 0.01830 0.01820 0.00810 0.00110 0.00310 8 C26 -0.46110 1.42610 1.05890 0 0.03800 0.04500 0.04400 0.01380 0.01080 0.00000 8 C27 0.09240 1.41050 1.07930 0 0.03130 0.03270 0.02380 0.01720 0.00260 0.00580 8 C24 0.84550 -0.16000 0.04716 0 0.02540 0.02170 0.02130 0.01270 0.00180 0.00120 8 C25 -0.29410 1.45660 1.03379 0 0.03110 0.03400 0.03050 0.01580 0.00250 0.00800 8 C28 0.13490 1.35650 1.12782 0 0.05000 0.03800 0.02160 0.01860 0.00190 0.00840 8 C29 0.03390 0.54360 0.31814 0 0.01770 0.02800 0.01790 0.00280 0.00440 0.01060 8 C35 0.23640 0.59180 0.49953 0 0.01420 0.01940 0.01910 0.00170 -0.00030 0.00570 8 C9 0.19460 0.96150 0.53711 0 0.01610 0.01590 0.01710 0.00320 0.00040 0.00270 8 C8 0.21510 0.87050 0.50437 0 0.01790 0.01840 0.02270 0.00410 0.00290 0.00780 8 C3 -0.03980 1.13670 0.74247 0 0.02100 0.01980 0.01560 0.00790 0.00020 0.00070 8 C2 0.01300 1.22650 0.73851 0 0.04400 0.02320 0.01910 0.01160 0.00840 0.00560 8 C1 -0.01520 1.30210 0.79314 0 0.05800 0.01770 0.02120 0.01640 0.00600 0.00610 8 C7 0.11010 0.97936 0.60090 0 0.02130 0.01280 0.01630 0.00430 0.00150 -0.00060 8 C6 0.00260 1.05500 0.69019 0 0.02020 0.02120 0.01430 0.00510 0.00230 0.00280 8 C5 -0.14930 1.20590 0.85026 0 0.02740 0.02890 0.01700 0.00990 0.00410 0.00120 8 C4 -0.12630 1.12600 0.79827 0 0.02410 0.02080 0.02230 0.00360 0.00070 0.00260 8 C19 0.61800 -0.00540 0.21327 0 0.02120 0.01550 0.02390 0.00450 0.00230 0.00700 8 C18 0.52800 0.11210 0.27604 0 0.02230 0.02040 0.01780 0.00450 0.00730 0.00480 8 C13 0.45730 0.34300 0.26875 0 0.02190 0.02090 0.01850 0.00390 0.00150 0.00800 8 C12 0.33480 0.91070 0.41361 0 0.01870 0.02450 0.01580 0.00550 0.00430 0.00680 8 C11 0.32370 1.00400 0.44405 0 0.02020 0.02100 0.02360 0.00460 0.00260 0.01030 8 C10 0.25240 1.03040 0.50688 0 0.02060 0.01420 0.02410 0.00410 0.00020 0.00320 8 C17 0.40480 0.33410 0.37888 0 0.02560 0.02280 0.01940 0.00810 0.00740 0.00530 8 C16 0.44000 0.24580 0.36274 0 0.02680 0.02020 0.01950 0.00730 0.00550 0.00780 8 C15 0.48740 0.20510 0.29551 0 0.01680 0.01540 0.02270 0.00350 0.00250 0.00440 8 C14 0.49620 0.25500 0.24744 0 0.02310 0.02080 0.01700 0.00600 0.00500 0.00330 8 N5 0.41240 0.38316 0.33304 0 0.01860 0.01590 0.01810 0.00460 0.00250 0.00470 8 N6 0.50590 0.05094 0.30885 0 0.03520 0.02220 0.02860 0.01390 0.01560 0.00980 8 N7 0.56650 -0.02684 0.26767 0 0.03570 0.02100 0.02880 0.01270 0.01480 0.01240 8 N8 0.86520 -0.06649 0.06089 0 0.02450 0.02220 0.01820 0.01000 0.00610 0.00610 8 N1 -0.08890 1.29374 0.84923 0 0.03470 0.02280 0.01870 0.01440 0.00090 0.00340 8 N2 -0.02540 0.96826 0.68869 0 0.03440 0.01720 0.01970 0.00640 0.01060 0.00300 8 N3 0.04430 0.91785 0.62994 0 0.03500 0.01830 0.02220 0.01080 0.01350 0.00420 8 N4 0.28290 0.84412 0.44353 0 0.01750 0.01790 0.01850 0.00490 0.00340 0.00370 8 O28 0.27980 0.52273 0.45606 0 0.03190 0.01930 0.02190 0.00950 0.01150 0.00850 8 O26 0.59420 0.58634 0.41562 0 0.01920 0.01870 0.02810 0.00460 -0.00090 0.00360 8 O27 0.24150 0.67070 0.48996 0 0.03030 0.02010 0.02070 0.00980 0.00890 0.00680 8 O24 0.43390 0.55455 0.27882 0 0.03410 0.02260 0.02170 0.01060 0.01110 0.00930 8 O25 0.55640 0.73415 0.45134 0 0.01990 0.01910 0.03740 0.00570 0.00020 0.00300 8 O22 0.12550 0.48537 0.31677 0 0.02080 0.02130 0.03090 0.00450 -0.00080 0.00340 8 O23 0.39050 0.70144 0.31413 0 0.04190 0.02160 0.02650 0.00970 0.01500 0.00950 8 O2 0.59930 0.08188 0.21497 0 0.02590 0.01460 0.02000 0.00660 0.00810 0.00570 8 O1 0.08770 1.06756 0.63584 0 0.02480 0.01340 0.01760 0.00590 0.00500 0.00230 8 O21 0.07970 0.63190 0.35031 0 0.02180 0.02270 0.02630 0.00610 0.00090 0.00610 8 O14 0.04680 1.36436 1.01329 0 0.05770 0.02950 0.02060 0.02700 -0.00230 0.00400 8 O13 0.10520 1.49788 1.10780 0 0.05300 0.02440 0.02240 0.01780 -0.00060 0.00430 8 O12 -0.26040 1.40092 0.97751 0 0.03740 0.02980 0.02840 0.01110 0.00770 0.00010 8 O11 -0.19950 1.53540 1.07189 0 0.03220 0.03530 0.03210 0.00970 0.00590 -0.00500 8 O31 0.85670 0.09211 0.02071 0 0.03130 0.03280 0.02930 0.01810 0.01010 0.01130 8 O33 1.20400 0.11455 0.10267 0 0.04290 0.03660 0.02610 0.01310 0.00810 0.00510 8 O32 0.66990 0.04261 -0.08084 0 0.04660 0.04780 0.03610 0.02350 -0.00200 0.00720 8 O34 1.06160 0.16625 0.23346 0 0.06210 0.03900 0.03600 0.01800 0.01720 0.01670 8 Cu4 1.00000 0.00000 0.00000 0 0.02740 0.02840 0.02400 0.01460 0.01010 0.01140 8 Cu3 0.36220 0.52469 0.36446 0 0.01748 0.01436 0.01786 0.00486 0.00368 0.00431 8 Cu2 0.31279 0.69692 0.40419 0 0.01951 0.01497 0.01860 0.00606 0.00542 0.00459 8 Cu1 -0.03724 1.42147 0.94466 0 0.03190 0.02210 0.01590 0.01476 0.00084 -0.00020 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 0.36449 0.62986 0.45330 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 # Insert the asymmetric unit [2I9:ADR] 0 401 155501-11255501 # Best plane view 2 506 2 1 43 0 0 0 0.00 2 44 82 0 0 0 1.00 2 83 90 0 0 0 1.00 2 91108 0 0 0 1.00 0 109112 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 43 1 43 1 0.65 0.71 0.01 # H-C: 2 822 0 1 43 44 82 1 0.65 1.16 0.01 # H-N: 2 822 0 1 43 83 90 1 0.65 1.16 0.01 # H-O: 2 822 0 1 43 91108 1 0.65 1.16 0.01 # H-Cu: 2 822 0 1 43109112 1 0.65 2.00 0.01 # --C-- # C-C: 2 822 0 44 82 44 82 5 0.65 1.61 0.05 # C-N: 2 822 0 44 82 83 90 5 0.65 1.61 0.05 # C-O: 2 822 0 44 82 91108 5 0.65 1.61 0.05 # C-Cu: 2 822 0 44 82109112 5 0.65 2.45 0.05 # --N-- # N-N: 2 822 0 83 90 83 90 5 0.65 1.61 0.05 # N-O: 2 822 0 83 90 91108 5 0.65 1.61 0.05 # N-Cu: 2 822 0 83 90109112 5 0.65 2.45 0.05 # --O-- # O-O: 2 822 0 91108 91108 5 0.65 1.61 0.05 # O-Cu: 2 822 0 91108109112 5 0.65 2.45 0.05 # --Cu-- # Cu-Cu: 2 822 0 109112109112 5 0.65 3.29 0.05 # 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 43 # Change pen color [I9:COLOR] 0 204 -7040363 # --C-- 1 705 4 0 4 0 0.180 0.360 0.360 0 0 0 44 82 # Change pen color [I9:COLOR] 0 204 -5921197 # --N-- 1 705 4 0 4 0 0.180 0.360 0.360 0 0 0 83 90 # Change pen color [I9:COLOR] 0 204-14062195 # --O-- 1 705 4 0 4 0 0.180 0.360 0.360 0 0 0 91 108 # Change pen color [I9:COLOR] 0 204 -8669563 # --Cu-- 1 705 4 0 4 0 0.180 0.360 0.360 0 0 0 109 112 # 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 43 1 43 1 0.65 0.71 0.01 # H-C: 2 812 0 1 43 44 82 1 0.65 1.16 0.01 # H-N: 2 812 0 1 43 83 90 1 0.65 1.16 0.01 # H-O: 2 812 0 1 43 91108 1 0.65 1.16 0.01 # H-Cu: 2 812 0 1 43109112 1 0.65 2.00 0.01 # --C-- # C-C: 2 812 0 44 82 44 82 5 0.65 1.61 0.05 # C-N: 2 812 0 44 82 83 90 5 0.65 1.61 0.05 # C-O: 2 812 0 44 82 91108 5 0.65 1.61 0.05 # C-Cu: 2 812 0 44 82109112 5 0.65 2.45 0.05 # --N-- # N-N: 2 812 0 83 90 83 90 5 0.65 1.61 0.05 # N-O: 2 812 0 83 90 91108 5 0.65 1.61 0.05 # N-Cu: 2 812 0 83 90109112 5 0.65 2.45 0.05 # --O-- # O-O: 2 812 0 91108 91108 5 0.65 1.61 0.05 # O-Cu: 2 812 0 91108109112 5 0.65 2.45 0.05 # --Cu-- # Cu-Cu: 2 812 0 109112109112 5 0.65 3.29 0.05 # Close plot 0 202 # End instructions 0 -1