|
IDN
|
Description
|
| 11 |
atom 1 label |
| 12-14 |
atom 1 fractional coords x,y,z |
| 15 |
atom 1 symop number |
| 16 |
atom 1 packed cell translations for origin
at 555 |
| 21 |
atom 2 label |
| 22-24 |
atom 2 fractional coords x,y,z |
| 25 |
atom 2 symop number |
| 26 |
atom 2 packed cell translations for origin
at 555 |
| 31 |
atom 3 label |
| 32-34 |
atom 3 fractional coords x,y,z |
| 35 |
atom 3 symop number |
| 36 |
atom 3 packed cell translations for origin
at 555 |
| 41 |
atom 4 label |
| 42-44 |
atom 4 fractional coords x,y,z |
| 45 |
atom 4 symop number |
| 46 |
atom 4 packed cell translations for origin
at 555 |
| 91 |
angle in degrees (calculated) |
| 92 |
e.s.d. of angle (calculated) |
| 93 |
angle in degrees (observed) |
| 94 |
e.s.d. of angle (observed) |
| 95 |
weight of restraint |
| 101-112 |
atom 1 symmetry elements
 |
| 201-212 |
atom 2 symmetry elements |
| 301-312 |
atom 3 symmetry elements |
| 401-412 |
atom 4 symmetry elements |
| |
|
