SYMMETRY INTERFACE TO DMAREL nopr= 2 No of Symmetry operations: 2 Crystal Structure Information Written to Channel 7. LATTICE CENTRING TYPE P LATTICE CONSTANTS ARE A = 0.869530000000E+01 B = 0.602930000000E+01 C = 0.925180000000E+01 ALPHA = 0.900000000000E+02 BETA = 0.116130000000E+03 GAMMA = 0.900000000000E+02 ORTHOGONAL COORDINATE SYSTEM DEFINED AS FOLLOWS X IS PARALLEL TO RECIPROCAL A, Z IS PARALLEL TO C, Y IS ORTHOGONAL TO X AND Z AND FORMS A RIGHT HANDED SET COORDINATES ARE NORMALISED SO THAT 1 LATTICE UNIT EQUALS SPACING ALONG C AXIS LATTICE VECTORS 0.84379419E+00 0.82894385E-16 -0.41391849E+00 0.00000000E+00 0.65168940E+00 0.39904467E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 RECIPROCAL LATTICE VECTORS 0.11851231E+01 0.00000000E+00 0.00000000E+00 -0.15074674E-15 0.15344733E+01 0.00000000E+00 0.49054437E+00 -0.61232340E-16 0.10000000E+01 TRANSFORMATION MATRICES 0.84379419E+00 0.82894385E-16 -0.41391849E+00 0.00000000E+00 0.65168940E+00 0.39904467E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 0.11851231E+01 -0.15074674E-15 0.49054437E+00 0.00000000E+00 0.15344733E+01 -0.61232340E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 ROTATION MATRICES OF SPACE GROUP ARE ORTHOGONAL COORDINATES CRYSTAL COORDINATES CLASS 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 0.325845 0.000000 1.000000 0.000000 0.500000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 GROUP MULTIPLICATION TABLE 1 2 1 1 2 2 2 1 CHARACTER TABLE NOCLS 1 2 MEMCLS 1 1 NOREP DIMRP 1 1 1.000000-1.000000 0.000000 0.000000 2 1 1.000000 1.000000 0.000000 0.000000 LINEAR BASIS FUNCTIONS X Y Z REP 1.00000 0.00000 0.00000 1 0.00000 0.00000 1.00000 1 0.00000 1.00000 0.00000 2 QUADRATIC BASIS FUNCTIONS XX YY ZZ YZ XZ XY REP 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 2 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 2 ROTATION BASIS FUNCTIONS X Y Z REP 1.00000 0.00000 0.00000 1 0.00000 0.00000 1.00000 1 0.00000 1.00000 0.00000 2 TIME FOR LATTICE SETUP = 0.00000 SECONDS BASIS ATOMS. CORES BASIS ATOM TYPE CLR1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 1 1 2 0.51027610 0.00000000 -0.19386307 0.33351809 0.32584470 0.77994458 BASIS ATOM TYPE CLR2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 2 1 2 0.37322705 0.00000000 0.36998557 0.47056715 0.32584470 0.21609593 BASIS ATOM TYPE CLR3 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 3 1 2 0.04358197 0.00000000 0.29165111 0.80021222 0.32584470 0.29443040 BASIS ATOM TYPE CLR4 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 4 1 2 0.79605232 0.00000000 0.55149101 0.04774188 0.32584470 0.03459049 BASIS ATOM TYPE NIT1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 5 1 2 0.15825360 0.00000000 0.63641959 0.68554059 0.32584470 -0.05033808 BASIS ATOM TYPE NIT2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 6 1 2 0.69381821 0.00000000 0.15114138 0.14997598 0.32584470 0.43494013 BASIS ATOM TYPE CAR1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 7 1 2 0.23578141 0.00000000 -0.09620124 0.60801278 0.32584470 0.68228275 BASIS ATOM TYPE CAR2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 8 1 2 0.38160592 0.00000000 -0.05999464 0.46218827 0.32584470 0.64607614 BASIS ATOM TYPE CAR3 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 9 1 2 0.42356781 0.00000000 0.08426119 0.42022638 0.32584470 0.50182031 BASIS ATOM TYPE CAR4 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 10 1 2 0.31865044 0.00000000 0.19256782 0.52514376 0.32584470 0.39351369 BASIS ATOM TYPE CAR5 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 11 1 2 0.17242934 0.00000000 0.15761576 0.67136485 0.32584470 0.42846575 BASIS ATOM TYPE CAR6 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 12 1 2 0.13170784 0.00000000 0.01291146 0.71208636 0.32584470 0.57317004 BASIS ATOM TYPE CAR7 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 13 1 2 0.19240195 0.00000000 0.75418831 0.65139224 0.32584470 -0.16810680 BASIS ATOM TYPE CAR8 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 14 1 2 0.57486855 0.00000000 0.12160147 0.26892565 0.32584470 0.46448004 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 2 1 2 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 2 1 2 TIME FOR BASIS SETUP = 0.01000 SECONDS End of file unit number 12 Program terminating BASIS ATOMS. CORES BASIS ATOM TYPE COFM NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 15 1 2 0.27192677 0.00000000 0.05410524 0.57186743 0.32584470 0.53197626 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 2 1 2 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 2 1 2 BASIS SYMMETRY TYPE NUMBER 1 NOREP X Y Z X Y Z X Y Z TRANSLATION FUNCTIONS 1 0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 1 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.70710678 1 0.00000000 -0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 2 0.00000000 0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 2 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 -0.70710678 2 -0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 ROTATION FUNCTIONS 1 0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 1 0.00000000 0.70710678 0.00000000 0.00000000 -0.70710678 0.00000000 1 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.70710678 2 0.70710678 0.00000000 0.00000000 -0.70710678 0.00000000 0.00000000 2 0.00000000 0.70710678 0.00000000 0.00000000 0.70710678 0.00000000 2 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 -0.70710678 REPRESENTATIONS RENUMBERED, COMPLEX CONJUGATE REPRESENTATIONS DELETED REP INDEX OF NUMBER OF PROJECTED FUNCTIONS NUMBER OF BASIS FUNCTIONS 1ST ROT 1ST BULK TRANS+ROT ROT ONLY BULK ONLY ALL LINEAR QUADRATIC 1 4 7 6 3 2 8 2 2 2 4 7 6 3 4 10 1 4 MAXIMUM PROJECTED ARRAY SIZE = 100 Z value (number of formula units per cell) has not been read from input FDAT or SHELX file Value has been set to 2 Z value set by neighbours is incorrect if there is more than one molecule of the same type in the asymmetric unit 1 CLR1 -6.013722 0.000000 0.000000 Next 2 Limit 4 2 CLR2 2.754689 -5.103401 0.000000 Next 3 Limit 4 3 CLR3 5.761086 0.000000 0.000000 Next 4 Limit 4 4 CLR4 2.754689 5.103401 0.000000 Next 5 Limit 4 5 NIT1 -3.888239 6.492633 0.000000 Next 6 Limit 4 6 NIT2 -3.888239 -6.492633 0.000000 Next 7 Limit 4 7 CAR1 -1.457112 2.276384 0.000000 Next 8 Limit 4 8 CAR2 -2.767295 0.000000 0.000000 Next 9 Limit 4 9 CAR3 -1.457112 -2.276384 0.000000 Next 10 Limit 4 10 CAR4 1.179332 -2.266299 0.000000 Next 11 Limit 4 11 CAR5 2.510228 0.000000 0.000000 Next 12 Limit 4 12 CAR6 1.179332 2.266299 0.000000 Next 13 Limit 4 13 CAR7 -2.817483 4.635645 0.000000 Next 14 Limit 4 14 CAR8 -2.817483 -4.635645 0.000000 Next 0 Limit 4 Local axes from input dataset Local axis set for molecule: 1 x=> -0.692970 0.000000 0.720966 y=> -0.720966 0.000000 -0.692970 z=> 0.000000 -1.000000 0.000000 Atom positions in local axis system for molecule 1 basis No. Species x y z (Angstroms) Mass 1 CLR1 -3.182117 -0.000066 0.000000 35.453000 3 CLR2 1.457537 -2.700876 0.000000 35.453000 5 CLR3 3.048456 0.000154 0.000000 35.453000 7 CLR4 1.457845 2.700913 0.000000 35.453000 9 NIT1 -2.057277 3.436102 0.000000 14.006700 11 NIT2 -2.057586 -3.436235 0.000000 14.006700 13 CAR1 -0.770844 1.204746 0.000000 12.011000 15 CAR2 -1.464250 -0.000066 0.000000 12.011000 17 CAR3 -0.771057 -1.204818 0.000000 12.011000 19 CAR4 0.624022 -1.199372 0.000000 12.011000 21 CAR5 1.328340 0.000042 0.000000 12.011000 23 CAR6 0.624203 1.199396 0.000000 12.011000 25 CAR7 -1.490665 2.453283 0.000000 12.011000 27 CAR8 -1.492011 -2.453426 0.000000 12.011000 basis No. Species x y z (AU) Mass 1 CLR1 -6.013333 -0.000125 0.000000 35.453000 3 CLR2 2.754347 -5.103917 0.000000 35.453000 5 CLR3 5.760749 0.000291 0.000000 35.453000 7 CLR4 2.754930 5.103988 0.000000 35.453000 9 NIT1 -3.887692 6.493295 0.000000 14.006700 11 NIT2 -3.888276 -6.493546 0.000000 14.006700 13 CAR1 -1.456684 2.276641 0.000000 12.011000 15 CAR2 -2.767033 -0.000125 0.000000 12.011000 17 CAR3 -1.457087 -2.276777 0.000000 12.011000 19 CAR4 1.179231 -2.266486 0.000000 12.011000 21 CAR5 2.510199 0.000080 0.000000 12.011000 23 CAR6 1.179572 2.266530 0.000000 12.011000 25 CAR7 -2.816950 4.636035 0.000000 12.011000 27 CAR8 -2.819494 -4.636305 0.000000 12.011000 Local axis set for molecule: 2 x=> 0.692970 0.000000 -0.720966 y=> 0.720966 0.000000 0.692970 z=> 0.000000 -1.000000 0.000000 Atom positions in local axis system for molecule 2 basis No. Species x y z (Angstroms) Mass 2 CLR1 -3.182117 -0.000066 0.000000 35.453000 4 CLR2 1.457537 -2.700876 0.000000 35.453000 6 CLR3 3.048456 0.000154 0.000000 35.453000 8 CLR4 1.457845 2.700913 0.000000 35.453000 10 NIT1 -2.057277 3.436102 0.000000 14.006700 12 NIT2 -2.057586 -3.436235 0.000000 14.006700 14 CAR1 -0.770844 1.204746 0.000000 12.011000 16 CAR2 -1.464250 -0.000066 0.000000 12.011000 18 CAR3 -0.771057 -1.204818 0.000000 12.011000 20 CAR4 0.624022 -1.199372 0.000000 12.011000 22 CAR5 1.328340 0.000042 0.000000 12.011000 24 CAR6 0.624203 1.199396 0.000000 12.011000 26 CAR7 -1.490665 2.453283 0.000000 12.011000 28 CAR8 -1.492011 -2.453426 0.000000 12.011000 basis No. Species x y z (AU) Mass 2 CLR1 -6.013333 -0.000125 0.000000 35.453000 4 CLR2 2.754347 -5.103917 0.000000 35.453000 6 CLR3 5.760749 0.000291 0.000000 35.453000 8 CLR4 2.754930 5.103988 0.000000 35.453000 10 NIT1 -3.887692 6.493295 0.000000 14.006700 12 NIT2 -3.888276 -6.493546 0.000000 14.006700 14 CAR1 -1.456684 2.276641 0.000000 12.011000 16 CAR2 -2.767033 -0.000125 0.000000 12.011000 18 CAR3 -1.457087 -2.276777 0.000000 12.011000 20 CAR4 1.179231 -2.266486 0.000000 12.011000 22 CAR5 2.510199 0.000080 0.000000 12.011000 24 CAR6 1.179572 2.266530 0.000000 12.011000 26 CAR7 -2.816950 4.636035 0.000000 12.011000 28 CAR8 -2.819494 -4.636305 0.000000 12.011000 End of file unit number 15 Program terminating TOTAL TIME = 0.60000