REFERENCE STRUCTURE =217274 A,B,C = 21.937 4.098 18.577 ALPHA,BETA,GAMMA = 90.000 125.980 90.000 SPGR = 5 C2 42 0 CODEN=NIXQAM01 SYMOPS= 77 40 RFAC= 0.0 ERRFLAG=0 (C-C)ESD=0 1 O1 0.06178 0.75055 0.02012 5 9 2 O2 0.16351 0.44016 0.03373 6 3 O3 0.45824 0.50179 0.52000 7 16 4 O4 0.36992 0.19528 0.53350 8 5 N1 0.04437 0.62374 -0.05983 1 6 6 N2 0.10292 0.46791 -0.04135 2 5 10 7 N3 0.39581 0.37214 0.44034 3 8 8 N4 0.35584 0.21936 0.45854 4 7 17 9 C1 0.00000 0.94877 0.00000 1 23 10 C2 0.09438 0.31840 -0.11811 6 11 15 11 C3 0.15852 0.19327 -0.10450 10 12 12 C4 0.15277 0.05035 -0.17536 11 13 13 C5 0.08358 0.02655 -0.25746 12 14 14 C6 0.02023 0.15121 -0.26884 13 15 15 C7 0.02491 0.29489 -0.19900 14 10 16 C8 0.50000 0.69342 0.50000 3 33 17 C9 0.28770 0.06502 0.38215 8 18 22 18 C10 0.23688 -0.05582 0.39511 17 19 19 C11 0.17180 -0.20426 0.32451 18 20 20 C12 0.15923 -0.22482 0.24282 19 21 21 C13 0.21168 -0.10227 0.23197 20 22 22 C14 0.27579 0.04456 0.30080 21 17 23 O1A -0.06178 0.75055 -0.02012 9 24 24 N1A -0.04437 0.62374 0.05983 23 25 25 N2A -0.10292 0.46791 0.04135 24 26 27 26 O2A -0.16351 0.44016 -0.03373 25 27 C2A -0.09438 0.31840 0.11811 25 28 32 28 C3A -0.15852 0.19327 0.10450 27 29 29 C4A -0.15277 0.05035 0.17536 28 30 30 C5A -0.08358 0.02655 0.25746 29 31 31 C6A -0.02023 0.15121 0.26884 30 32 32 C7A -0.02491 0.29489 0.19900 27 31 33 O3A 0.54176 0.50179 0.48000 16 34 34 N3A 0.60419 0.37214 0.55966 33 35 35 N4A 0.64416 0.21936 0.54146 34 36 37 36 O4A 0.63008 0.19528 0.46650 35 37 C9A 0.71230 0.06502 0.61785 35 38 42 38 C10A 0.76312 -0.05582 0.60489 37 39 39 C11A 0.82820 -0.20426 0.67549 38 40 40 C12A 0.84077 -0.22482 0.75718 39 41 41 C13A 0.78832 -0.10227 0.76803 40 42 42 C14A 0.72421 0.04456 0.69920 37 41