============= ORTEP PLOT OF CRAMBIN (H2O EXCLUDED) ============= 40.760 18.490 22.340 90.0 90.0 90.0 1 0 1 0 0 0 0 1 0 0 0 0 1 0 1 -1 0 0 0 0 1 0 0.5 0 0 -1 0 ORGN 0.0 0.0 0.500000 0.500000 0.500000 0.0 0 0.0 1.0,,,,,, 6 CORN 0.0 0.0 0.000000 0.000000 0.000000 0.0 9 0.0 1.0,,,,,, 6 1N 0.0 0.0 0.415174 0.760130 0.148131 0.0 3 0.0 5.0,,,,,, 6 1CA 0.0 0.0 0.416080 0.697887 0.193382 0.0 2 0.0 5.0,,,,,, 6 1C 0.0 0.0 0.382289 0.688696 0.223834 0.0 1 0.0 5.0,,,,,, 6 2N 0.0 0.0 0.370486 0.625327 0.230633 0.0 3 0.0 5.0,,,,,, 6 2CA 0.0 0.0 0.341257 0.619988 0.265728 0.0 2 0.0 5.0,,,,,, 6 2C 0.0 0.0 0.348837 0.581532 0.324984 0.0 1 0.0 5.0,,,,,, 6 3N 0.0 0.0 0.331316 0.604620 0.370925 0.0 3 0.0 5.0,,,,,, 6 3CA 0.0 0.0 0.335455 0.576086 0.430822 0.0 2 0.0 5.0,,,,,, 6 3C 0.0 0.0 0.301252 0.560586 0.456160 0.0 1 0.0 5.0,,,,,, 6 4N 0.0 0.0 0.297217 0.500998 0.485661 0.0 3 0.0 5.0,,,,,, 6 4CA 0.0 0.0 0.264442 0.482125 0.507251 0.0 2 0.0 5.0,,,,,, 6 4C 0.0 0.0 0.264241 0.472254 0.575265 0.0 1 0.0 5.0,,,,,, 6 5N 0.0 0.0 0.237548 0.489605 0.604175 0.0 3 0.0 5.0,,,,,, 6 5CA 0.0 0.0 0.236229 0.487446 0.668870 0.0 2 0.0 5.0,,,,,, 6 5C 0.0 0.0 0.233173 0.414207 0.696771 0.0 1 0.0 5.0,,,,,, 6 6N 0.0 0.0 0.222157 0.361647 0.661317 0.0 3 0.0 5.0,,,,,, 6 6CA 0.0 0.0 0.217624 0.288144 0.681488 0.0 2 0.0 5.0,,,,,, 6 6C 0.0 0.0 0.218929 0.238580 0.626671 0.0 1 0.0 5.0,,,,,, 6 7N 0.0 0.0 0.221789 0.168429 0.640440 0.0 3 0.0 5.0,,,,,, 6 7CA 0.0 0.0 0.222628 0.112533 0.594375 0.0 2 0.0 5.0,,,,,, 6 7C 0.0 0.0 0.190463 0.113292 0.554454 0.0 1 0.0 5.0,,,,,, 6 8N 0.0 0.0 0.162964 0.114816 0.584946 0.0 3 0.0 5.0,,,,,, 6 8CA 0.0 0.0 0.132161 0.116661 0.550814 0.0 2 0.0 5.0,,,,,, 6 8C 0.0 0.0 0.129726 0.180687 0.509444 0.0 1 0.0 5.0,,,,,, 6 9N 0.0 0.0 0.141389 0.244129 0.530964 0.0 3 0.0 5.0,,,,,, 6 9CA 0.0 0.0 0.140167 0.307680 0.493554 0.0 2 0.0 5.0,,,,,, 6 9C 0.0 0.0 0.160703 0.296557 0.436486 0.0 1 0.0 5.0,,,,,, 6 10N 0.0 0.0 0.190304 0.263282 0.444141 0.0 3 0.0 5.0,,,,,, 6 10CA 0.0 0.0 0.209776 0.247087 0.392222 0.0 2 0.0 5.0,,,,,, 6 10C 0.0 0.0 0.192659 0.192468 0.350392 0.0 1 0.0 5.0,,,,,, 6 11N 0.0 0.0 0.178541 0.134874 0.375502 0.0 3 0.0 5.0,,,,,, 6 11CA 0.0 0.0 0.161367 0.083161 0.337619 0.0 2 0.0 5.0,,,,,, 6 11C 0.0 0.0 0.133417 0.119867 0.301609 0.0 1 0.0 5.0,,,,,, 6 12N 0.0 0.0 0.115426 0.166352 0.331406 0.0 3 0.0 5.0,,,,,, 6 12CA 0.0 0.0 0.088762 0.206758 0.300999 0.0 2 0.0 5.0,,,,,, 6 12C 0.0 0.0 0.101927 0.257223 0.253866 0.0 1 0.0 5.0,,,,,, 6 13N 0.0 0.0 0.129885 0.292575 0.266415 0.0 3 0.0 5.0,,,,,, 6 13CA 0.0 0.0 0.145715 0.339883 0.225094 0.0 2 0.0 5.0,,,,,, 6 13C 0.0 0.0 0.154833 0.298282 0.167135 0.0 1 0.0 5.0,,,,,, 6 14N 0.0 0.0 0.169165 0.233932 0.175045 0.0 3 0.0 5.0,,,,,, 6 14CA 0.0 0.0 0.179368 0.192842 0.124079 0.0 2 0.0 5.0,,,,,, 6 14C 0.0 0.0 0.150143 0.167638 0.084007 0.0 1 0.0 5.0,,,,,, 6 15N 0.0 0.0 0.122538 0.150945 0.112627 0.0 3 0.0 5.0,,,,,, 6 15CA 0.0 0.0 0.093396 0.133810 0.076273 0.0 2 0.0 5.0,,,,,, 6 15C 0.0 0.0 0.080967 0.201996 0.043682 0.0 1 0.0 5.0,,,,,, 6 16N 0.0 0.0 0.079628 0.263898 0.075055 0.0 3 0.0 5.0,,,,,, 6 16CA 0.0 0.0 0.070094 0.332347 0.048242 0.0 2 0.0 5.0,,,,,, 6 16C 0.0 0.0 0.089957 0.349587 -0.008022 0.0 1 0.0 5.0,,,,,, 6 17N 0.0 0.0 0.121437 0.330383 -0.005646 0.0 3 0.0 5.0,,,,,, 6 17CA 0.0 0.0 0.142279 0.347943 -0.055658 0.0 2 0.0 5.0,,,,,, 6 17C 0.0 0.0 0.137105 0.299353 -0.110510 0.0 1 0.0 5.0,,,,,, 6 18N 0.0 0.0 0.123166 0.233506 -0.101643 0.0 3 0.0 5.0,,,,,, 6 18CA 0.0 0.0 0.120474 0.182274 -0.150602 0.0 2 0.0 5.0,,,,,, 6 18C 0.0 0.0 0.104528 0.215780 -0.209017 0.0 1 0.0 5.0,,,,,, 6 19N 0.0 0.0 0.077605 0.255579 -0.204327 0.0 3 0.0 5.0,,,,,, 6 19CA 0.0 0.0 0.063332 0.287967 -0.260560 0.0 2 0.0 5.0,,,,,, 6 19C 0.0 0.0 0.082762 0.351732 -0.283111 0.0 1 0.0 5.0,,,,,, 6 20N 0.0 0.0 0.107197 0.377645 -0.248617 0.0 3 0.0 5.0,,,,,, 6 20CA 0.0 0.0 0.126656 0.440018 -0.266592 0.0 2 0.0 5.0,,,,,, 6 20C 0.0 0.0 0.119205 0.510606 -0.235036 0.0 1 0.0 5.0,,,,,, 6 21N 0.0 0.0 0.098525 0.507226 -0.189708 0.0 3 0.0 5.0,,,,,, 6 21CA 0.0 0.0 0.089245 0.569032 -0.155154 0.0 2 0.0 5.0,,,,,, 6 21C 0.0 0.0 0.120153 0.613009 -0.134821 0.0 1 0.0 5.0,,,,,, 6 22N 0.0 0.0 0.119555 0.683924 -0.139796 0.0 3 0.0 5.0,,,,,, 6 22CA 0.0 0.0 0.147324 0.727134 -0.116785 0.0 2 0.0 5.0,,,,,, 6 22C 0.0 0.0 0.155574 0.709316 -0.052068 0.0 1 0.0 5.0,,,,,, 6 23N 0.0 0.0 0.187835 0.711513 -0.039151 0.0 3 0.0 5.0,,,,,, 6 23CA 0.0 0.0 0.198306 0.702376 0.023960 0.0 2 0.0 5.0,,,,,, 6 23C 0.0 0.0 0.181007 0.753009 0.066253 0.0 1 0.0 5.0,,,,,, 6 24N 0.0 0.0 0.175913 0.821156 0.046772 0.0 3 0.0 5.0,,,,,, 6 24CA 0.0 0.0 0.162198 0.874408 0.088323 0.0 2 0.0 5.0,,,,,, 6 24C 0.0 0.0 0.127474 0.854098 0.108442 0.0 1 0.0 5.0,,,,,, 6 25N 0.0 0.0 0.107832 0.824489 0.064875 0.0 3 0.0 5.0,,,,,, 6 25CA 0.0 0.0 0.075420 0.798316 0.080692 0.0 2 0.0 5.0,,,,,, 6 25C 0.0 0.0 0.076437 0.729626 0.118378 0.0 1 0.0 5.0,,,,,, 6 26N 0.0 0.0 0.098912 0.681262 0.103723 0.0 3 0.0 5.0,,,,,, 6 26CA 0.0 0.0 0.101725 0.617265 0.141594 0.0 2 0.0 5.0,,,,,, 6 26C 0.0 0.0 0.113931 0.636630 0.205239 0.0 1 0.0 5.0,,,,,, 6 27N 0.0 0.0 0.133100 0.693740 0.210290 0.0 3 0.0 5.0,,,,,, 6 27CA 0.0 0.0 0.144456 0.720498 0.269299 0.0 2 0.0 5.0,,,,,, 6 27C 0.0 0.0 0.115468 0.744505 0.307462 0.0 1 0.0 5.0,,,,,, 6 28N 0.0 0.0 0.095761 0.796167 0.283806 0.0 3 0.0 5.0,,,,,, 6 28CA 0.0 0.0 0.068021 0.819132 0.319923 0.0 2 0.0 5.0,,,,,, 6 28C 0.0 0.0 0.043700 0.758957 0.331662 0.0 1 0.0 5.0,,,,,, 6 29N 0.0 0.0 0.041056 0.706877 0.289419 0.0 3 0.0 5.0,,,,,, 6 29CA 0.0 0.0 0.018600 0.647698 0.297755 0.0 2 0.0 5.0,,,,,, 6 29C 0.0 0.0 0.027848 0.597463 0.350284 0.0 1 0.0 5.0,,,,,, 6 30N 0.0 0.0 0.061255 0.587317 0.357735 0.0 3 0.0 5.0,,,,,, 6 30CA 0.0 0.0 0.073812 0.534327 0.400169 0.0 2 0.0 5.0,,,,,, 6 30C 0.0 0.0 0.089036 0.562371 0.458356 0.0 1 0.0 5.0,,,,,, 6 31N 0.0 0.0 0.098423 0.630373 0.457889 0.0 3 0.0 5.0,,,,,, 6 31CA 0.0 0.0 0.118545 0.659382 0.506686 0.0 2 0.0 5.0,,,,,, 6 31C 0.0 0.0 0.155779 0.656272 0.495105 0.0 1 0.0 5.0,,,,,, 6 32N 0.0 0.0 0.165671 0.620779 0.446546 0.0 3 0.0 5.0,,,,,, 6 32CA 0.0 0.0 0.200302 0.626167 0.428165 0.0 2 0.0 5.0,,,,,, 6 32C 0.0 0.0 0.207435 0.703059 0.409834 0.0 1 0.0 5.0,,,,,, 6 33N 0.0 0.0 0.239277 0.719074 0.401995 0.0 3 0.0 5.0,,,,,, 6 33CA 0.0 0.0 0.251345 0.790466 0.387700 0.0 2 0.0 5.0,,,,,, 6 33C 0.0 0.0 0.277007 0.785064 0.339333 0.0 1 0.0 5.0,,,,,, 6 34N 0.0 0.0 0.281918 0.845093 0.309500 0.0 3 0.0 5.0,,,,,, 6 34CA 0.0 0.0 0.307565 0.854169 0.264084 0.0 2 0.0 5.0,,,,,, 6 34C 0.0 0.0 0.332015 0.907714 0.289961 0.0 1 0.0 5.0,,,,,, 6 35N 0.0 0.0 0.364135 0.888353 0.288152 0.0 3 0.0 5.0,,,,,, 6 35CA 0.0 0.0 0.389632 0.938514 0.306283 0.0 2 0.0 5.0,,,,,, 6 35C 0.0 0.0 0.413875 0.946769 0.255577 0.0 1 0.0 5.0,,,,,, 6 36N 0.0 0.0 0.431724 1.007870 0.254742 0.0 3 0.0 5.0,,,,,, 6 36CA 0.0 0.0 0.455631 1.017177 0.208231 0.0 2 0.0 5.0,,,,,, 6 36C 0.0 0.0 0.487455 0.974107 0.216910 0.0 1 0.0 5.0,,,,,, 6 37N 0.0 0.0 0.494342 0.959500 0.273607 0.0 3 0.0 5.0,,,,,, 6 37CA 0.0 0.0 0.524136 0.918063 0.290618 0.0 2 0.0 5.0,,,,,, 6 37C 0.0 0.0 0.517591 0.838205 0.285438 0.0 1 0.0 5.0,,,,,, 6 38N 0.0 0.0 0.539933 0.794734 0.310549 0.0 3 0.0 5.0,,,,,, 6 38CA 0.0 0.0 0.538590 0.717217 0.308194 0.0 2 0.0 5.0,,,,,, 6 38C 0.0 0.0 0.536005 0.679946 0.369668 0.0 1 0.0 5.0,,,,,, 6 39N 0.0 0.0 0.535110 0.724323 0.414988 0.0 3 0.0 5.0,,,,,, 6 39CA 0.0 0.0 0.537604 0.695823 0.477006 0.0 2 0.0 5.0,,,,,, 6 39C 0.0 0.0 0.505643 0.708903 0.510196 0.0 1 0.0 5.0,,,,,, 6 40N 0.0 0.0 0.486709 0.650605 0.516276 0.0 3 0.0 5.0,,,,,, 6 40CA 0.0 0.0 0.454819 0.656000 0.546005 0.0 2 0.0 5.0,,,,,, 6 40C 0.0 0.0 0.460633 0.662739 0.613711 0.0 1 0.0 5.0,,,,,, 6 41N 0.0 0.0 0.440636 0.703908 0.643796 0.0 3 0.0 5.0,,,,,, 6 41CA 0.0 0.0 0.443176 0.712649 0.709312 0.0 2 0.0 5.0,,,,,, 6 41C 0.0 0.0 0.429112 0.648872 0.741198 0.0 1 0.0 5.0,,,,,, 6 42N 0.0 0.0 0.436563 0.646786 0.800703 0.0 3 0.0 5.0,,,,,, 6 42CA 0.0 0.0 0.427302 0.583987 0.836185 0.0 2 0.0 5.0,,,,,, 6 42C 0.0 0.0 0.390317 0.570981 0.843891 0.0 1 0.0 5.0,,,,,, 6 43N 0.0 0.0 0.371213 0.630254 0.834512 0.0 3 0.0 5.0,,,,,, 6 43CA 0.0 0.0 0.335381 0.622367 0.838292 0.0 2 0.0 5.0,,,,,, 6 43C 0.0 0.0 0.318948 0.608836 0.774885 0.0 1 0.0 5.0,,,,,, 6 44N 0.0 0.0 0.339408 0.603355 0.729782 0.0 3 0.0 5.0,,,,,, 6 44CA 0.0 0.0 0.328869 0.579512 0.671014 0.0 2 0.0 5.0,,,,,, 6 44C 0.0 0.0 0.352999 0.521398 0.648563 0.0 1 0.0 5.0,,,,,, 6 45N 0.0 0.0 0.354891 0.463465 0.684440 0.0 3 0.0 5.0,,,,,, 6 45CA 0.0 0.0 0.381618 0.410716 0.680489 0.0 2 0.0 5.0,,,,,, 6 45C 0.0 0.0 0.375583 0.350696 0.636136 0.0 1 0.0 5.0,,,,,, 6 46N 0.0 0.0 0.345338 0.347353 0.611670 0.0 3 0.0 5.0,,,,,, 6 46CA 0.0 0.0 0.334592 0.288068 0.573302 0.0 2 0.0 5.0,,,,,, 6 46C 0.0 0.0 0.329011 0.311498 0.508185 0.0 1 1.0 5.0,,,,,, 6 3 301 10 8 15 1.0 =====> SET GRAPH SIZE, VIEWING DISTANCE, AND THE INSIDE MARGIN. 3 303 0.0 =====> SET RETRACING FEATURE. 3 501 15551 15551 16551 15551 15561,, 1 =====> SET THE REFERENCE COORDINATE SYSTEM ( PROJECTION FROM B-AXIS ). 3 502 1 0 2 0 3 0 =====> SET THE REFERENCE SYSTEM ROTATION. 3 410 =====> CLEAR THE ATOMS ARRAY. 3 404 1 1 2 140 0.5 0.5 0.5 =====> TRICLINIC BOX ENCLOSURE ABOUT DUMY ATOM 1 3 604,,,, 1.0 =====> AUTO SCALE AND POSITION TO ?% PROBABILITY ELLIPSOIDS. 1 511 0.01 1, , 25551 25561 25551 26551 25551 25651 1, , 26661 25661 26661 26651 26661 26561 1, , 26651 25651 26651 26551 26551 26561 2, , 26561 25561 25561 25661 25661 25651 2, , , , , 2, , , 0.01 3 3 140 3 140 1 1.0 2.0 0.01 =====> VECTOR SEARCH CODE FOR DRAWING BONDS, PREPARED TO REMOVE OVERLAP. 3 201 =====> INITIALZIE THE PLOTTER. 3 999 7 =====> PEN NUMBER FOR DRAWING CELL EDGES 1, 811, 25551 25561 25551 26551 25551 25651 1, , 26661 25661 26661 26651 26661 26561 1, , 26651 25651 26651 26551 26551 26561 2, , 26561 25561 25561 25661 25661 25651 3, , , , , 2, , , 0.01 =====> VECTOR DESIGNATE CODES FOR DRAWING CELL EDGES 3 999 3 =====> PEN NUMBER FOR DRAWING type 1 atoms 1 714 0 0 0 0 0.0 0.0 0.0 ,,,, 1 0 0 3 999 3 =====> PEN NUMBER FOR DRAWING type 2 atoms 1 714 0 0 0 0 0.0 0.0 0.0 ,,,, 2 0 0 3 999 4 =====> PEN NUMBER FOR DRAWING type 3 atoms 1 714 0 0 0 0 0.0 0.0 0.0 ,,,, 3 0 0 3 999 1 =====> PEN NUMBER FOR DRAWING BONDS 2 812 3 3 140 3 140 1 1.0 2.0 0.01 =====> VECTOR SEARCH CODE, DRAW BONDS BETWEEN OXYGEN AND ALUMINUM. , -1