DATAFILES       /mnt/babinet1/vonrhein/servers/babinet/3.0.0/sushi/base/users/vonrhein/datafiles
LEVEL           STA
TITLE           1 site
MODE            ESTIMATE REFINE RESIDUAL ELECTRON_DENSITY 
CYCLES          10 1
CEN/ACEN        ALL
1_OUT_OF        1
REJECT          YES 5
NUM_BINS        20
INTEG_MODE      ALL 
CONV_VAL        0.4000000
CELL            51.637 57.973 75.320 90.000 90.000 90.000
SYMMETRY        P212121
ATOMS {
 C 1200
 N 288
 O 360
}
G-SITES {
   G-SITE-01 X  0.281000   REFINE Y  0.434000   REFINE Z  0.010999   REFINE
}
COMPOUND {
   COMPOUND-TEXT {
      native dataset (nat)
   }
   C-SITES {
   }
   CRYSTAL {
      CRYSTAL-TEXT {
      }
      T-SITES {
      }
      WAVELENGTH {
         WAVELENGTH-TEXT {
         }
         RESOLUTION   30.428    1.873
         BATCH {
            BATCH-TEXT {
            }
            SCAL_K            1.00000 NOREFINE   ESTIMATE
            SCAL_B            0.00000 NOREFINE
            SCAL_B6_ADD       0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
            NISO_BGLO         0.00000 NOREFINE
            NISO_CLOC         0.00000 NOREFINE
            NANO_BGLO         0.00000 NOREFINE
            NANO_CLOC         0.00000 NOREFINE
            OBSFILE KrEl.data.mtz
            COLUMNS H=H K=K L=L FMID=FP SMID=SIGFP
         }
      }
   }
}
COMPOUND {
   COMPOUND-TEXT {
      derivative 1 (der1)
   }
   C-SITES {
      C-SITE-01  G-SITE-01  Kr
   }
   CRYSTAL {
      CRYSTAL-TEXT {
      }
      T-SITES {
         T-SITE-01 {
            C-SITE-01
            HAT_OCC           1.00000   REFINE
            HAT_B            30.00000   REFINE
            HAT_B6_ADD        0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
         }
      }
      WAVELENGTH {
         WAVELENGTH-TEXT {
         }
         RESOLUTION   30.428    1.873
         BATCH {
            BATCH-TEXT {
            }
            SCAL_K            1.00000   REFINE   ESTIMATE
            SCAL_B            0.00000   REFINE   ESTIMATE
            SCAL_B6_ADD       0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
            NISO_BGLO         0.00000   REFINE
            NISO_CLOC         0.00000   REFINE
            NANO_BGLO         0.00000   REFINE
            NANO_CLOC         0.00000   REFINE
            HATOM_LABEL {
               Kr    ATOM_f'  -8.00000 NOREFINE ATOM_f"   3.50000 NOREFINE 
            }
            OBSFILE KrEl.data.mtz
            COLUMNS H=H K=K L=L FMID=FPKR56 SMID=SIGFPKR56 DANO=DANOKR56 SANO=SIGDANOKR56 ISYM=ISYMKR56
         }
      }
   }
}
END