TITL PDCR2N4O7 P21/C CELL 7.7692 11.5738 11.8505 90.0 105.468 90.0 SPGR P 21/C FORM 4 VIEW 0 1 0 XYZR -0.35 1.35 -0.2 1.2 -0.30 1.30 OCTA 90 10 2.1 0.1 TETR 109 10 1.7 0.36 SHAD 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 SHAD 0 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 SHAD 0 39 40 41 42 43 44 45 46 47 48 49 50 BZRR 2.2 PD PARA 1 1 1 1 1 1 1 3.5 END PD 1 10.00000 10.00000 10.50000 10.50000 .04552 PD 2 10.00000 10.00000 10.00000 10.50000 .04538 CR 1 .37703 .25508 .81882 11.00000 .09797 CR 2 .70642 .25918 .72282 11.00000 .10503 N 1 .28783 .01394 .04808 11.00000 21.00000 O 1 .67330 .16381 .62224 11.00000 21.00000 O 2 .34094 .09991 -.19071 11.00000 21.00000 Q 1 -.0035 .0052 .3308 1.0000 0 .00 Q 3 .6244 .2477 .8202 1.0000 0 .00 Q 5 .0156 .0130 .1751 1.0000 0 .00 Q 7 .2663 .0010 .5500 1.0000 0 .00 Q 9 .3315 .2370 .4402 1.0000 0 .00 Q 10 .6558 .2326 .5519 1.0000 0 .00 Q 11 .3175 .2418 .1872 1.0000 0 .00 Q 12 .9192 .2334 .7679 1.0000 0 .00 Q 13 .9692 .1901 .7390 1.0000 0 .00 Q 14 .4298 .1460 .8561 1.0000 1 .00 DISTANCES TO ATOM ( 9) PD 1 NO NAME DIST. ----------------------------- ( 181) Q 7 1.99445 ( 45) Q 7 1.99445 ( 151) Q 1 1.99893 ( 145) Q 1 1.99893 DISTANCES TO ATOM ( 11) PD 2 NO NAME DIST. ----------------------------- ( 167) Q 5 2.05156 ( 41) Q 5 2.05156 ( 109) N 1 2.16141 ( 21) N 1 2.16141 DISTANCES TO ATOM ( 13) CR 1 NO NAME DIST. ----------------------------- ( 69) Q 14 1.36399 ( 60) Q 11 1.50442 ( 52) Q 9 1.57288 ( 29) O 2 1.81653 ( 37) Q 3 1.91947 ( 202) Q 10 3.02481 ( 17) CR 2 3.06568 ( 224) Q 13 3.14661 ( 212) Q 12 3.45460 DISTANCES TO ATOM ( 17) CR 2 NO NAME DIST. ----------------------------- ( 37) Q 3 1.46550 ( 25) O 1 1.59426 ( 61) Q 12 1.62364 ( 53) Q 10 1.98167 ( 65) Q 13 2.15297 ( 60) Q 11 2.93735 ( 13) CR 1 3.06568 ( 69) Q 14 3.26187 DISTANCES TO ATOM ( 21) N 1 NO NAME DIST. ----------------------------- ( 11) PD 2 2.16141 ( 246) Q 14 2.86356 ( 41) Q 5 2.90470 ( 167) Q 5 3.05350 ( 57) Q 11 3.08599 ( 129) O 2 3.12902 ( 243) Q 14 3.17287 ( 192) Q 9 3.20781 ( 141) O 2 3.21112 DISTANCES TO ATOM ( 25) O 1 NO NAME DIST. ----------------------------- ( 53) Q 10 1.13434 ( 17) CR 2 1.59426 ( 61) Q 12 2.34927 ( 65) Q 13 2.36546 ( 37) Q 3 2.65816 ( 183) Q 7 2.92161 ( 49) Q 9 3.06063 ( 152) Q 1 3.15526 ( 60) Q 11 3.24998 DISTANCES TO ATOM ( 29) O 2 NO NAME DIST. ----------------------------- ( 69) Q 14 .92984 ( 13) CR 1 1.81653 ( 60) Q 11 2.31132 ( 52) Q 9 2.45676 ( 37) Q 3 2.76416 ( 151) Q 1 2.96437 ( 224) Q 13 2.97346 ( 168) Q 5 3.11261 ( 101) N 1 3.12902 ( 45) Q 7 3.18401 ( 114) N 1 3.21112 DISTANCES TO ATOM ( 33) Q 1 NO NAME DIST. ----------------------------- ( 162) Q 5 1.89227 ( 74) PD 1 1.99893 ( 236) Q 13 2.44582 ( 183) Q 7 2.77627 ( 176) Q 7 2.87045 ( 141) O 2 2.96437 ( 64) Q 12 3.13536 ( 124) O 1 3.15526 DISTANCES TO ATOM ( 37) Q 3 NO NAME DIST. ----------------------------- ( 17) CR 2 1.46550 ( 13) CR 1 1.91947 ( 69) Q 14 2.04825 ( 60) Q 11 2.48588 ( 61) Q 12 2.53267 ( 25) O 1 2.65816 ( 202) Q 10 2.70063 ( 29) O 2 2.76416 ( 52) Q 9 2.99300 ( 65) Q 13 3.14982 ( 53) Q 10 3.25775 ( 46) Q 7 3.31435 ( 114) N 1 3.39170 DISTANCES TO ATOM ( 41) Q 5 NO NAME DIST. ----------------------------- ( 145) Q 1 1.89227 ( 11) PD 2 2.05156 ( 233) Q 13 2.55178 ( 21) N 1 2.90470 ( 109) N 1 3.05350 ( 137) O 2 3.11261 ( 220) Q 12 3.29007 DISTANCES TO ATOM ( 45) Q 7 NO NAME DIST. ----------------------------- ( 9) PD 1 1.99445 ( 151) Q 1 2.77626 ( 145) Q 1 2.87045 ( 123) O 1 2.92161 ( 49) Q 9 3.12440 ( 29) O 2 3.18401 ( 60) Q 11 3.36422 DISTANCES TO ATOM ( 49) Q 9 NO NAME DIST. ----------------------------- ( 16) CR 1 1.57288 ( 72) Q 14 1.95351 ( 32) O 2 2.45676 ( 53) Q 10 2.51475 ( 60) Q 11 2.96810 ( 57) Q 11 2.97154 ( 40) Q 3 2.99300 ( 25) O 1 3.06063 ( 45) Q 7 3.12440 ( 24) N 1 3.20782 ( 240) Q 13 3.27720 ( 220) Q 12 3.32544 DISTANCES TO ATOM ( 53) Q 10 NO NAME DIST. ----------------------------- ( 25) O 1 1.13434 ( 17) CR 2 1.98167 ( 49) Q 9 2.51475 ( 40) Q 3 2.70063 ( 61) Q 12 2.81885 ( 65) Q 13 2.86478 ( 72) Q 14 2.87540 ( 16) CR 1 3.02481 ( 183) Q 7 3.08610 ( 37) Q 3 3.25775 ( 60) Q 11 3.43722 DISTANCES TO ATOM ( 57) Q 11 NO NAME DIST. ----------------------------- ( 16) CR 1 1.50442 ( 32) O 2 2.31132 ( 72) Q 14 2.34995 ( 40) Q 3 2.48588 ( 20) CR 2 2.93735 ( 192) Q 9 2.96810 ( 49) Q 9 2.97154 ( 240) Q 13 3.03423 ( 21) N 1 3.08599 ( 28) O 1 3.24998 ( 48) Q 7 3.36422 ( 56) Q 10 3.43722 ( 220) Q 12 3.48586 DISTANCES TO ATOM ( 61) Q 12 NO NAME DIST. ----------------------------- ( 65) Q 13 .76831 ( 17) CR 2 1.62364 ( 25) O 1 2.34927 ( 37) Q 3 2.53267 ( 53) Q 10 2.81885 ( 172) Q 5 2.94330 ( 36) Q 1 3.13536 ( 152) Q 1 3.13553 ( 174) Q 5 3.29007 ( 194) Q 9 3.32544 ( 210) Q 11 3.48586 DISTANCES TO ATOM ( 65) Q 13 NO NAME DIST. ----------------------------- ( 61) Q 12 .76831 ( 17) CR 2 2.15297 ( 25) O 1 2.36546 ( 152) Q 1 2.44582 ( 172) Q 5 2.55178 ( 53) Q 10 2.86478 ( 133) O 2 2.97346 ( 210) Q 11 3.03423 ( 37) Q 3 3.14982 ( 194) Q 9 3.27720 DISTANCES TO ATOM ( 69) Q 14 NO NAME DIST. ----------------------------- ( 29) O 2 .92984 ( 13) CR 1 1.36399 ( 52) Q 9 1.95351 ( 37) Q 3 2.04825 ( 60) Q 11 2.34995 ( 114) N 1 2.86356 ( 202) Q 10 2.87540 ( 101) N 1 3.17287 ( 17) CR 2 3.26187