TITL jain001 in P2(1)2(1)2(1)
CELL 0.71073   7.8876  13.4571  16.1920  90.000  90.000  90.000
ZERR    4.00   0.0030   0.0046   0.0072   0.000   0.000   0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  O
UNIT 84 112 8
L.S. 20
MERG 4
BOND $H
HTAB
FMAP 2
PLAN 20
OMIT 9 6 7
OMIT 9 5 7
TEMP -153
ACTA 50
CONF
WPDB
SIZE  0.192        0.155        0.052
WGHT    0.028300    1.052300
FVAR       0.84661
C1    1   0.90705  -0.13742  -0.03155  11.00000   0.02253   0.02871 =
       0.02914  -0.00250   0.00248  -0.00119
AFIX  23
H1A   2   0.81175  -0.16168  -0.00067  11.00000  -1.20000
H1B   2   0.86500  -0.09128  -0.07186  11.00000  -1.20000
AFIX   0
C2    1   0.99032  -0.22487  -0.07651  11.00000   0.02852   0.02904 =
       0.03350  -0.00754  -0.00061  -0.00453
AFIX  23
H2A   2   0.91224  -0.25143  -0.11627  11.00000  -1.20000
H2B   2   1.01565  -0.27634  -0.03736  11.00000  -1.20000
AFIX   0
C3    1   1.15070  -0.19429  -0.11971  11.00000   0.02889   0.03343 =
       0.02579  -0.00242  -0.00164   0.00801
C4    1   1.24630  -0.11352  -0.08281  11.00000   0.02265   0.03311 =
       0.02864   0.00244   0.00200   0.00025
AFIX  43
H4A   2   1.35135  -0.09462  -0.10830  11.00000  -1.20000
AFIX   0
C5    1   1.19669  -0.06360  -0.01513  11.00000   0.02509   0.02687 =
       0.02193   0.00499   0.00073   0.00303
C6    1   1.31221   0.01163   0.02390  11.00000   0.02082   0.03653 =
       0.02880  -0.00246   0.00170  -0.00183
AFIX  23
H6A   2   1.40599   0.02406  -0.01245  11.00000  -1.20000
H6B   2   1.35667  -0.01516   0.07440  11.00000  -1.20000
AFIX   0
C7    1   1.22295   0.10911   0.04227  11.00000   0.02669   0.03130 =
       0.02866  -0.00052  -0.00051  -0.00714
AFIX  23
H7A   2   1.19132   0.14046  -0.00870  11.00000  -1.20000
H7B   2   1.29931   0.15272   0.07087  11.00000  -1.20000
AFIX   0
C8    1   1.06481   0.09263   0.09496  11.00000   0.02423   0.02785 =
       0.02047  -0.00110  -0.00261  -0.00052
AFIX  13
H8A   2   1.09769   0.06477   0.14714  11.00000  -1.20000
AFIX   0
C9    1   0.94358   0.01991   0.05078  11.00000   0.02237   0.02747 =
       0.02037   0.00113  -0.00222   0.00013
AFIX  13
H9A   2   0.91470   0.05098  -0.00071  11.00000  -1.20000
AFIX   0
C10   1   1.02703  -0.08194   0.02765  11.00000   0.02250   0.02400 =
       0.02408  -0.00072  -0.00001  -0.00012
C11   1   0.77515   0.00702   0.09777  11.00000   0.02309   0.02815 =
       0.03605  -0.00717   0.00237  -0.00313
AFIX  23
H11A  2   0.79662  -0.02886   0.14793  11.00000  -1.20000
H11B  2   0.69957  -0.03232   0.06473  11.00000  -1.20000
AFIX   0
C12   1   0.68723   0.10575   0.11927  11.00000   0.02316   0.03108 =
       0.03207  -0.00504   0.00194   0.00189
AFIX  23
H12A  2   0.59007   0.09298   0.15337  11.00000  -1.20000
H12B  2   0.64896   0.13743   0.06953  11.00000  -1.20000
AFIX   0
C13   1   0.80962   0.17443   0.16483  11.00000   0.02957   0.02661 =
       0.02396  -0.00163  -0.00005   0.00208
C14   1   0.96725   0.18865   0.10993  11.00000   0.02983   0.02643 =
       0.02192   0.00167  -0.00485  -0.00004
AFIX  13
H14A  2   0.92569   0.20935   0.05693  11.00000  -1.20000
AFIX   0
C15   1   1.05663   0.27927   0.14695  11.00000   0.03728   0.02751 =
       0.02995   0.00057  -0.00260  -0.00611
AFIX  23
H15A  2   1.12471   0.31267   0.10640  11.00000  -1.20000
H15B  2   1.12685   0.26079   0.19288  11.00000  -1.20000
AFIX   0
C16   1   0.90807   0.34405   0.17467  11.00000   0.04655   0.02856 =
       0.01965   0.00259  -0.00659   0.00206
C17   1   0.75298   0.28139   0.17842  11.00000   0.04017   0.02929 =
       0.02018   0.00223  -0.00396   0.00344
C18   1   0.85283   0.13163   0.25072  11.00000   0.04194   0.03244 =
       0.02647   0.00216   0.00230   0.00738
AFIX  137
H18A  2   0.75062   0.12426   0.28232  11.00000  -1.50000
H18B  2   0.90623   0.06798   0.24438  11.00000  -1.50000
H18C  2   0.92853   0.17603   0.27890  11.00000  -1.50000
AFIX   0
C19   1   1.06146  -0.14601   0.10459  11.00000   0.02897   0.03063 =
       0.02701   0.00239   0.00194   0.00175
AFIX  137
H19A  2   1.11247  -0.20767   0.08812  11.00000  -1.50000
H19B  2   1.13683  -0.11117   0.14104  11.00000  -1.50000
H19C  2   0.95654  -0.15914   0.13259  11.00000  -1.50000
AFIX   0
C20   1   0.59444   0.31140   0.19355  11.00000   0.04325   0.02979 =
       0.03074   0.00141   0.00796   0.00397
AFIX  43
H20A  2   0.50902   0.26059   0.19294  11.00000  -1.20000
AFIX   0
C21   1   0.53424   0.41427   0.21125  11.00000   0.05106   0.03658 =
       0.04231   0.00342   0.01397   0.00953
AFIX  137
H21A  2   0.41377   0.41357   0.21966  11.00000  -1.50000
H21B  2   0.58919   0.43878   0.26007  11.00000  -1.50000
H21D  2   0.56100   0.45669   0.16539  11.00000  -1.50000
AFIX   0
O1    3   1.20061  -0.23784  -0.18177  11.00000   0.03619   0.05367 =
       0.03367  -0.01508   0.00467   0.00434
O2    3   0.92006   0.43234   0.19032  11.00000   0.05775   0.02437 =
       0.04758  -0.00364  -0.00874  -0.00075

HKLF 4


END 

