Current Graphics Settings: Online Display >> on ; DISPLAY CODE = X11 ===(See HELP GRAPHICS)===: Meta File >> off; META FILE CODE = PS :: Data from: xxx.dat :: FDAT file format assumed R=0.0420 :: Data Set BAHZEP10 P-1 R=0.0420 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL BAHZEP10 P-1 R=0.0420 :: CELL 6.6090 7.3180 7.4850 69.080 62.240 64.720 284.0 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 7 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- m * [ 1-1-1] [ 0-1 1] 10.246 2 2 0.06 0.007 through 1/4 3/4 3/4 C2 -C3 -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 0 -1 -1 ) ( -1 0 0 ) ( 1 1 -1 ) Det(T) ( 0 1 -1 ) X ( 0 -1 0 ) = ( 1 -1 -1 ) = ( 1 0 0 ) ( -1 0 1 ) ( -1 0 0 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 6.609 7.318 7.485 69.08 62.24 64.72 284 Triclinic -1 Reduced P 6.609 7.318 7.323 88.83 64.76 64.72 284 Convent mC 10.458 10.246 6.609 89.99 126.69 89.96 568 Monoclinic 2/m :: Cell Angles differ 0.04 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/m No: 12, Laue: 2/m [Hall: -C 2y ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^3 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , Z 3 - X , - Y , - Z 4 - X , Y , - Z 5 1/2 + X , 1/2 + Y , Z 6 1/2 + X , 1/2 - Y , Z 7 1/2 - X , 1/2 - Y , - Z 8 1/2 - X , 1/2 + Y , - Z :: Origin shifted to: 0.250, 0.250, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P BAHZEP10 P-1 R=0.0420 aP => mC 0.000 0.04 0.007 100% C2/m  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.007 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C12 H16 Br2 :: Moiety_Formula C12 H16 Br2 :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC :: CPU-time: 0.2 (Total: 0.2) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type FDAT :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0720 The correct coordinates for C43 have been supplied by the author . :: Data Set BALFEZ P-1 R=0.0720 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL BALFEZ P-1 R=0.0720 :: CELL 10.4870 28.9610 29.5790 120.720 103.690 83.140 7504.0 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 119 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- :: NonFits (i.e. Atoms with no symmetry related counterpart): C47 3 * [ 1 0 0] [ 1 0 0] 10.487 3 3 0.10 0.036 through 1/3 1 1 C47 C47 [-1-2-1] 49.794 2 2 0.047 Metric [ 0 1-1] 49.768 2 2 0.063 Metric [ 1 1 2] 49.794 2 2 0.101 Metric -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 1 ) ( 1 0 0 ) ( -1 1 -1 ) Det(T) ( 0 -1 1 ) X ( -1 0 -1 ) = ( 1 1 2 ) = ( 1 0 0 ) ( 0 1 1 ) ( 1 0 0 ) 3.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 10.487 28.961 29.579 120.72 103.69 83.14 7504 Triclinic -1 Reduced P 10.487 28.949 28.956 118.51 97.03 96.92 7504 Convent hR 49.794 49.768 10.487 90.06 90.03 119.98 22511 Trigonal -3 :: Axial Lengths differ by 0.026 Ang. :: Cell Angles differ 0.02 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group R-3 No: 148, Laue: -3 [Hall: -R 3 ] Lattice Type hR, Centric, Trigonal, Order 18( 3) [Shoenflies: C3i^2 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 - Y , X - Y , Z 3 - X + Y , - X , Z 4 - X , - Y , - Z 5 Y , - X + Y , - Z 6 X - Y , X , - Z 7 1/3 + X , 2/3 + Y , 2/3 + Z 8 1/3 - Y , 2/3 + X - Y , 2/3 + Z 9 1/3 - X + Y , 2/3 - X , 2/3 + Z 10 1/3 - X , 2/3 - Y , 2/3 - Z 11 1/3 + Y , 2/3 - X + Y , 2/3 - Z 12 1/3 + X - Y , 2/3 + X , 2/3 - Z 13 2/3 + X , 1/3 + Y , 1/3 + Z 14 2/3 - Y , 1/3 + X - Y , 1/3 + Z 15 2/3 - X + Y , 1/3 - X , 1/3 + Z 16 2/3 - X , 1/3 - Y , 1/3 - Z 17 2/3 + Y , 1/3 - X + Y , 1/3 - Z 18 2/3 + X - Y , 1/3 + X , 1/3 - Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.000, 0.000, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P BALFEZ P-1 R=0.0720 aP => hR 0.026 0.02 0.036 97% R-3  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.036 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C32 Cu6 N12 O6 S6 :: Resd = 2, Z = 1, C30 Cu6 N12 O6 S6 :: Resd = 3, Z = 1, C28 Cu6 N12 O6 S6 :: Resd = 4, Z = 1, C28 Cu6 N12 O6 S6 :: Moiety_Formula C32 Cu6 N12 O6 S6, C30 Cu6 N12 O6 S6, 2(C28 Cu6 N12 O6 S6) :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC N: C(25) : N(16) C(26) ------- ------- ------- ------- ------- ? N: C(26) : O(4) C(25) ------- ------- ------- ------- ------- ? N: C(27) : O(4) C(28) C(47) ------- ------- ------- ------- ? N: C(28) : N(16) C(27) ------- ------- ------- ------- ------- ? N: C(29) : N(17) C(30) ------- ------- ------- ------- ------- ? N: C(30) : O(5) C(29) ------- ------- ------- ------- ------- ? N: C(31) : O(5) C(32) ------- ------- ------- ------- ------- ? N: C(32) : N(17) C(31) ------- ------- ------- ------- ------- ? N: C(33) : N(18) C(34) ------- ------- ------- ------- ------- ? N: C(34) : O(6) C(33) ------- ------- ------- ------- ------- ? N: C(35) : O(6) C(36) ------- ------- ------- ------- ------- ? N: C(36) : N(18) C(35) ------- ------- ------- ------- ------- ? N: C(47) : C(27) ------- ------- ------- ------- ------- ------- ? N: C(25)b : N(16)b C(26)b ------- ------- ------- ------- ------- ? N: C(26)b : O(4)b C(25)b ------- ------- ------- ------- ------- ? N: C(27)b : O(4)b C(28)b C(47)b ------- ------- ------- ------- ? N: C(28)b : N(16)b C(27)b ------- ------- ------- ------- ------- ? N: C(29)b : N(17)b C(30)b ------- ------- ------- ------- ------- ? N: C(30)b : O(5)b C(29)b ------- ------- ------- ------- ------- ? N: C(31)b : O(5)b C(32)b ------- ------- ------- ------- ------- ? N: C(32)b : N(17)b C(31)b ------- ------- ------- ------- ------- ? N: C(33)b : N(18)b C(34)b ------- ------- ------- ------- ------- ? N: C(34)b : O(6)b C(33)b ------- ------- ------- ------- ------- ? N: C(35)b : O(6)b C(36)b ------- ------- ------- ------- ------- ? N: C(36)b : N(18)b C(35)b ------- ------- ------- ------- ------- ? N: C(47)b : C(27)b ------- ------- ------- ------- ------- ------- ? N: C(13) : N(13) C(14) ------- ------- ------- ------- ------- ? N: C(14) : O(1) C(13) ------- ------- ------- ------- ------- ? N: C(15) : O(1) C(16) ------- ------- ------- ------- ------- ? N: C(16) : N(13) C(15) ------- ------- ------- ------- ------- ? N: C(17) : N(14) C(18) ------- ------- ------- ------- ------- ? N: C(18) : O(2) C(17) ------- ------- ------- ------- ------- ? N: C(19) : O(2) C(20) ------- ------- ------- ------- ------- ? N: C(20) : N(14) C(19) ------- ------- ------- ------- ------- ? N: C(21) : N(15) C(22) ------- ------- ------- ------- ------- ? N: C(22) : O(3) C(21) ------- ------- ------- ------- ------- ? N: C(23) : O(3) C(24) ------- ------- ------- ------- ------- ? N: C(24) : N(15) C(23) ------- ------- ------- ------- ------- ? N: C(13)d : N(13)d C(14)d ------- ------- ------- ------- ------- ? N: C(14)d : O(1)d C(13)d ------- ------- ------- ------- ------- ? N: C(15)d : O(1)d C(16)d ------- ------- ------- ------- ------- ? N: C(16)d : N(13)d C(15)d ------- ------- ------- ------- ------- ? N: C(17)d : N(14)d C(18)d ------- ------- ------- ------- ------- ? N: C(18)d : O(2)d C(17)d ------- ------- ------- ------- ------- ? N: C(19)d : O(2)d C(20)d ------- ------- ------- ------- ------- ? N: C(20)d : N(14)d C(19)d ------- ------- ------- ------- ------- ? N: C(21)d : N(15)d C(22)d ------- ------- ------- ------- ------- ? N: C(22)d : O(3)d C(21)d ------- ------- ------- ------- ------- ? N: C(23)d : O(3)d C(24)d ------- ------- ------- ------- ------- ? N: C(24)d : N(15)d C(23)d ------- ------- ------- ------- ------- ? N: C(37) : N(19) C(38) ------- ------- ------- ------- ------- ? N: C(38) : O(7) C(37) ------- ------- ------- ------- ------- ? N: C(39) : O(7) C(40) ------- ------- ------- ------- ------- ? N: C(40) : N(19) C(39) ------- ------- ------- ------- ------- ? N: C(41) : N(20) C(42) ------- ------- ------- ------- ------- ? N: C(42) : O(8) C(41) ------- ------- ------- ------- ------- ? N: C(43) : O(8) C(44) ------- ------- ------- ------- ------- ? N: C(44) : N(20) C(43) ------- ------- ------- ------- ------- ? N: C(45) : N(21) C(46) ------- ------- ------- ------- ------- ? N: C(46) : O(9) C(45) ------- ------- ------- ------- ------- ? N: C(48) : N(21) ------- ------- ------- ------- ------- ------- ? N: C(37)a : N(19)a C(38)a ------- ------- ------- ------- ------- ? N: C(38)a : O(7)a C(37)a ------- ------- ------- ------- ------- ? N: C(39)a : O(7)a C(40)a ------- ------- ------- ------- ------- ? N: C(40)a : N(19)a C(39)a ------- ------- ------- ------- ------- ? N: C(41)a : N(20)a C(42)a ------- ------- ------- ------- ------- ? N: C(42)a : O(8)a C(41)a ------- ------- ------- ------- ------- ? N: C(43)a : O(8)a C(44)a ------- ------- ------- ------- ------- ? N: C(44)a : N(20)a C(43)a ------- ------- ------- ------- ------- ? N: C(45)a : N(21)a C(46)a ------- ------- ------- ------- ------- ? N: C(46)a : O(9)a C(45)a ------- ------- ------- ------- ------- ? N: C(48)a : N(21)a ------- ------- ------- ------- ------- ------- ? N: C(49) : N(22) C(50) ------- ------- ------- ------- ------- ? N: C(50) : O(10) C(49) ------- ------- ------- ------- ------- ? N: C(51) : O(10) C(52) ------- ------- ------- ------- ------- ? N: C(52) : N(22) C(51) ------- ------- ------- ------- ------- ? N: C(53) : N(23) C(54) ------- ------- ------- ------- ------- ? N: C(54) : O(11) C(53) ------- ------- ------- ------- ------- ? N: C(55) : O(11) C(56) ------- ------- ------- ------- ------- ? N: C(56) : N(23) C(55) ------- ------- ------- ------- ------- ? N: C(57) : N(24) C(58) ------- ------- ------- ------- ------- ? N: C(58) : O(12) C(57) ------- ------- ------- ------- ------- ? N: C(59) : O(12) ------- ------- ------- ------- ------- ------- ? N: C(49)c : N(22)c C(50)c ------- ------- ------- ------- ------- ? N: C(50)c : O(10)c C(49)c ------- ------- ------- ------- ------- ? N: C(51)c : O(10)c C(52)c ------- ------- ------- ------- ------- ? N: C(52)c : N(22)c C(51)c ------- ------- ------- ------- ------- ? N: C(53)c : N(23)c C(54)c ------- ------- ------- ------- ------- ? N: C(54)c : O(11)c C(53)c ------- ------- ------- ------- ------- ? N: C(55)c : O(11)c C(56)c ------- ------- ------- ------- ------- ? N: C(56)c : N(23)c C(55)c ------- ------- ------- ------- ------- ? N: C(57)c : N(24)c C(58)c ------- ------- ------- ------- ------- ? N: C(58)c : O(12)c C(57)c ------- ------- ------- ------- ------- ? N: C(59)c : O(12)c ------- ------- ------- ------- ------- ------- ? :: CPU-time: 1.1 (Total: 1.3) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of Carbon Atoms with missing H-atoms ........................... 6 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 94 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0570 Molecular geometry, averaged over three independent molecules, is in t e paper. R.E.Marsh (Acta Cryst. B51,897,1995) suggests that the correct space g oup is R-3 with Z=6. Cell constant b is 26.129(2) not 36.129(2). :: Data Set BORYEM P-1 R=0.0570 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL BORYEM P-1 R=0.0570 :: CELL 5.4340 26.1290 26.3140 120.240 97.860 86.060 3197.5 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 78 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- 3 * [ 1 0 0] [ 1 0 0] 5.434 3 3 0.05 0.057 through 1/3 1/3 2/3 2 C53 -C35 Screw = 2/3 0 0 [ 0 1-1] 45.147 2 2 0.013 Metric [-1-2-1] 45.146 2 2 0.041 Metric [ 1 1 2] 45.151 2 2 0.051 Metric -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 1 ) ( 1 0 0 ) ( 1 1 2 ) Det(T) ( 0 -1 1 ) X ( 0 1 1 ) = ( 0 -2 -1 ) = ( 1 0 0 ) ( 0 -1 0 ) ( 1 0 0 ) 3.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 5.434 26.129 26.314 120.24 97.86 86.06 3198 Triclinic -1 Reduced P 5.434 26.127 26.129 119.53 93.94 93.96 3198 Convent hR 45.146 45.147 5.434 89.99 89.96 119.99 9592 Trigonal -3 :: Axial Lengths differ by 0.001 Ang. :: Cell Angles differ 0.01 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group R-3 No: 148, Laue: -3 [Hall: -R 3 ] Lattice Type hR, Centric, Trigonal, Order 18( 3) [Shoenflies: C3i^2 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/3 - Y , 2/3 + X - Y , 2/3 + Z 3 2/3 - X + Y , 1/3 - X , 1/3 + Z 4 - X , - Y , - Z 5 2/3 + Y , 1/3 - X + Y , 1/3 - Z 6 1/3 + X - Y , 2/3 + X , 2/3 - Z 7 1/3 + X , 2/3 + Y , 2/3 + Z 8 2/3 - Y , 1/3 + X - Y , 1/3 + Z 9 - X + Y , - X , Z 10 1/3 - X , 2/3 - Y , 2/3 - Z 11 Y , - X + Y , - Z 12 2/3 + X - Y , 1/3 + X , 1/3 - Z 13 2/3 + X , 1/3 + Y , 1/3 + Z 14 - Y , X - Y , Z 15 1/3 - X + Y , 2/3 - X , 2/3 + Z 16 2/3 - X , 1/3 - Y , 1/3 - Z 17 1/3 + Y , 2/3 - X + Y , 2/3 - Z 18 X - Y , X , - Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.000, 0.000, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P BORYEM P-1 R=0.0570 aP => hR 0.001 0.01 0.057 100% R-3  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.057 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 2, C18 N3 O S3 :: Resd = 2, Z = 2, C18 N3 O S3 :: Resd = 3, Z = 2, C18 N3 O S3 :: Resd = 4, Z = 2, I :: Resd = 5, Z = 2, I :: Resd = 6, Z = 2, I :: Moiety_Formula C18 N3 O S3, I :: Formula_Z = 6 W: No Wavelength given, MoKa - assumed for SFAC N: S(2) : C(8) C(9) ------- ------- ------- ------- ------- A N: C(1) : S(1) ------- ------- ------- ------- ------- ------- ? N: C(2) : S(1) ------- ------- ------- ------- ------- ------- ? N: C(3) : S(1) C(4) ------- ------- ------- ------- ------- ? N: C(4) : C(3) C(5) ------- ------- ------- ------- ------- ? N: C(5) : N(1) C(4) ------- ------- ------- ------- ------- ? N: C(8) : S(2) C(7) ------- ------- ------- ------- ------- ? N: C(11) : S(3) C(10) ------- ------- ------- ------- ------- ? N: C(14) : C(13) C(15) ------- ------- ------- ------- ------- ? N: C(15) : C(14) C(16) ------- ------- ------- ------- ------- ? N: C(16) : C(15) C(17) ------- ------- ------- ------- ------- ? N: C(17) : C(16) C(18) ------- ------- ------- ------- ------- ? N: C(18) : C(13) C(17) ------- ------- ------- ------- ------- ? N: S(5) : C(26) C(27) ------- ------- ------- ------- ------- A N: S(6) : C(29) C(30) ------- ------- ------- ------- ------- A N: C(19) : S(4) ------- ------- ------- ------- ------- ------- ? N: C(20) : S(4) ------- ------- ------- ------- ------- ------- ? N: C(21) : S(4) C(22) ------- ------- ------- ------- ------- ? N: C(22) : C(21) C(23) ------- ------- ------- ------- ------- ? N: C(23) : N(4) C(22) ------- ------- ------- ------- ------- ? N: C(26) : S(5) C(25) ------- ------- ------- ------- ------- ? N: C(29) : S(6) C(28) ------- ------- ------- ------- ------- ? N: C(32) : C(31) C(33) ------- ------- ------- ------- ------- ? N: C(33) : C(32) C(34) ------- ------- ------- ------- ------- ? N: C(34) : C(33) C(35) ------- ------- ------- ------- ------- ? N: C(35) : C(34) C(36) ------- ------- ------- ------- ------- ? N: C(36) : C(31) C(35) ------- ------- ------- ------- ------- ? N: S(8) : C(44) C(45) ------- ------- ------- ------- ------- A N: C(37) : S(7) ------- ------- ------- ------- ------- ------- ? N: C(38) : S(7) ------- ------- ------- ------- ------- ------- ? N: C(39) : S(7) C(40) ------- ------- ------- ------- ------- ? N: C(40) : C(39) C(41) ------- ------- ------- ------- ------- ? N: C(41) : N(7) C(40) ------- ------- ------- ------- ------- ? N: C(44) : S(8) C(43) ------- ------- ------- ------- ------- ? N: C(47) : S(9) C(46) ------- ------- ------- ------- ------- ? N: C(50) : C(49) C(51) ------- ------- ------- ------- ------- ? N: C(51) : C(50) C(52) ------- ------- ------- ------- ------- ? N: C(52) : C(51) C(53) ------- ------- ------- ------- ------- ? N: C(53) : C(52) C(54) ------- ------- ------- ------- ------- ? N: C(54) : C(49) C(53) ------- ------- ------- ------- ------- ? :: CPU-time: 0.4 (Total: 1.7) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of unusual bond angle faults ................................... 4 W: Number of Carbon Atoms with missing H-atoms ........................... 6 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 36 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0570 :: Data Set BORYEM01 R-3r R=0.0570 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL BORYEM01 R-3r R=0.0570 :: CELL 26.1290 26.1290 26.1290 119.530 119.530 119.530 3178.1 :: SPGR R-3r - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 26 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- 3 [ 1 1 1] [ 1 0 0] 5.400 3 3 0.00 0 through 2/3 0 1/3 2 Screw = 2/3 2/3 2/3 [ 0 1-1] 45.149 2 2 0 Metric [-1-2-1] 45.149 2 2 0 Metric [ 1 1 2] 45.149 2 2 0 Metric -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 1 ) ( 1 1 1 ) ( -1 0 1 ) Det(T) ( 0 -1 1 ) X ( -1 0 0 ) = ( 1 -1 0 ) = ( 1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) 3.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input rP 26.129 26.129 26.129 119.53 119.53 119.53 3178 Trigonal -3 Reduced P 5.400 26.129 26.129 119.53 93.95 93.95 3178 Convent hR 45.149 45.149 5.401 90.00 90.00 120.00 9534 Trigonal -3 Conventional, New or Pseudo Symmetry ================================================================================ Space Group R-3 No: 148, Laue: -3 [Hall: -R 3 ] Lattice Type hR, Centric, Trigonal, Order 18( 3) [Shoenflies: C3i^2 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/3 - Y , 2/3 + X - Y , 2/3 + Z 3 2/3 - X + Y , 1/3 - X , 1/3 + Z 4 - X , - Y , - Z 5 2/3 + Y , 1/3 - X + Y , 1/3 - Z 6 1/3 + X - Y , 2/3 + X , 2/3 - Z 7 1/3 + X , 2/3 + Y , 2/3 + Z 8 2/3 - Y , 1/3 + X - Y , 1/3 + Z 9 - X + Y , - X , Z 10 1/3 - X , 2/3 - Y , 2/3 - Z 11 Y , - X + Y , - Z 12 2/3 + X - Y , 1/3 + X , 1/3 - Z 13 2/3 + X , 1/3 + Y , 1/3 + Z 14 - Y , X - Y , Z 15 1/3 - X + Y , 2/3 - X , 2/3 + Z 16 2/3 - X , 1/3 - Y , 1/3 - Z 17 1/3 + Y , 2/3 - X + Y , 2/3 - Z 18 X - Y , X , - Z :: NonStandard Setting R-3r of Standard R-3 :: * No Obvious Additional Symmetry Detected :: Lattice Features Metrical Symmetry not Supported by Contents. :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: No Cell estimated standard deviation (CESD) given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0677 Dx given as 1.27, we find 1.43. H101,H1122 deleted for suspected coord nate errors. :: Data Set CLEOZP10 P1 R=0.0677 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL CLEOZP10 P1 R=0.0677 :: CELL 10.5000 10.4900 10.7610 110.000 110.000 108.900 907.0 :: SPGR P1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 42 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- 3 * [ 0 0 1] [ 1 1 1] 10.761 3 3 0.03 0.034 through 0.140 0.665-0.065 C7 -C14 [ 0 1-1] 17.097 2 2 0.034 Metric [-1 0 1] 17.078 2 2 0.064 Metric [ 1-1 0] 17.081 2 2 0.079 Metric Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 0 1 -1 ) ( 0 -1 0 ) ( 2 1 1 ) Det(T) ( -1 0 1 ) X ( 1 1 1 ) = ( -1 1 0 ) = ( 1 1 1 ) ( -1 0 0 ) ( 0 0 1 ) 3.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 10.500 10.490 10.761 110.00 110.00 108.90 907 Triclinic -1 Reduced P 10.490 10.499 10.500 109.02 108.90 108.94 907 Convent hR 17.098 17.078 10.761 89.99 90.03 120.02 2720 Trigonal -3 :: Axial Lengths differ by 0.020 Ang. :: Cell Angles differ 0.02 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group R3 No: 146, Laue: -3 [Hall: R 3 ] Lattice Type hR, Acentric, Trigonal, Order 9( 3) [Shoenflies: C3^4 ] CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 - Y , X - Y , Z 3 - X + Y , - X , Z 4 1/3 + X , 2/3 + Y , 2/3 + Z 5 1/3 - Y , 2/3 + X - Y , 2/3 + Z 6 1/3 - X + Y , 2/3 - X , 2/3 + Z 7 2/3 + X , 1/3 + Y , 1/3 + Z 8 2/3 - Y , 1/3 + X - Y , 1/3 + Z 9 2/3 - X + Y , 1/3 - X , 1/3 + Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.268, 0.397,-0.333 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P CLEOZP10 P1 R=0.0677 aP => hR 0.020 0.02 0.034 100% R3  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.034 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C7 H14 Cl2 N2 O2 P :: Resd = 2, Z = 1, C7 H14 Cl2 N2 O2 P :: Resd = 3, Z = 1, C7 H13 Cl2 N2 O2 P :: Moiety_Formula 2(C7 H14 Cl2 N2 O2 P), C7 H13 Cl2 N2 O2 P :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC N: C(5) : Cl(1) C(4) H(14) ------- ------- ------- ------- ? N: C(20) : N(6) C(21) H(40) ------- ------- ------- ------- ? N: C(21) : Cl(6) C(20) H(41) ------- ------- ------- ------- ? :: CPU-time: 0.4 (Total: 2.1) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 3 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.1240 The monoclinic modification is disordered :: Data Set FAKRIS01 Cc R=0.1240 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL FAKRIS01 Cc R=0.1240 :: CELL 31.4300 5.4920 17.7260 90.000 98.600 90.000 3025.3 :: SPGR Cc - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 40 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- c [ 0 1 0] [-1 0 0] 5.492 2 2 0.00 0 through 0 1/2 0 Glide = 0 0 1/2 -1 * ====================================== 0.174 at 1/4 0.251 0.497 C2 -C18 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 0 ) ( 0 -1 0 ) ( 1 0 0 ) Det(T) ( -1 0 0 ) X ( 1/2 1/2 0 ) = ( 0 1 0 ) = ( 0 0 1 ) ( 0 0 1 ) ( 0 0 1 ) 1.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input mC 31.430 5.492 17.726 90.00 98.60 90.00 3025 Monoclinic 2/m Reduced P 5.492 15.953 17.726 98.47 90.00 99.91 1513 Convent mC 31.430 5.492 17.726 90.00 98.60 90.00 3025 Monoclinic 2/m Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/c No: 15, Laue: 2/m [Hall: -C 2yc ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^6 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , 1/2 + Z 3 - X , - Y , - Z 4 - X , Y , 1/2 - Z 5 1/2 + X , 1/2 + Y , Z 6 1/2 + X , 1/2 - Y , 1/2 + Z 7 1/2 - X , 1/2 - Y , - Z 8 1/2 - X , 1/2 + Y , 1/2 - Z :: Origin shifted to: 0.500, 0.501, 0.497 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P FAKRIS01 Cc R=0.1240 mC => mC 0.000 0.00 0.000 100% C2/c  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 4, C8 N O :: Resd = 2, Z = 4, C8 N O :: Resd = 3, Z = 4, C8 N O :: Resd = 4, Z = 4, C8 N O :: Moiety_Formula C8 N O :: Formula_Z = 16 W: No Wavelength given, MoKa - assumed for SFAC N: C(2) : C(1) C(3) ------- ------- ------- ------- ------- ? N: C(3) : C(2) C(4) ------- ------- ------- ------- ------- ? N: C(4) : C(3) C(5) ------- ------- ------- ------- ------- ? N: C(5) : C(4) C(6) ------- ------- ------- ------- ------- ? N: C(6) : C(1) C(5) ------- ------- ------- ------- ------- ? N: C(8) : C(7) ------- ------- ------- ------- ------- ------- ? N: C(10) : C(9) C(11) ------- ------- ------- ------- ------- ? N: C(11) : C(10) C(12) ------- ------- ------- ------- ------- ? N: C(12) : C(11) C(13) ------- ------- ------- ------- ------- ? N: C(13) : C(12) C(14) ------- ------- ------- ------- ------- ? N: C(14) : C(9) C(13) ------- ------- ------- ------- ------- ? N: C(16) : C(15) ------- ------- ------- ------- ------- ------- ? N: C(18) : C(17) C(19) ------- ------- ------- ------- ------- ? N: C(19) : C(18) C(20) ------- ------- ------- ------- ------- ? N: C(20) : C(19) C(21) ------- ------- ------- ------- ------- ? N: C(21) : C(20) C(22) ------- ------- ------- ------- ------- ? N: C(22) : C(17) C(21) ------- ------- ------- ------- ------- ? N: C(24) : C(23) ------- ------- ------- ------- ------- ------- ? N: C(26) : C(25) C(27) ------- ------- ------- ------- ------- ? N: C(27) : C(26) C(28) ------- ------- ------- ------- ------- ? N: C(28) : C(27) C(29) ------- ------- ------- ------- ------- ? N: C(29) : C(28) C(30) ------- ------- ------- ------- ------- ? N: C(30) : C(25) C(29) ------- ------- ------- ------- ------- ? N: C(32) : C(31) ------- ------- ------- ------- ------- ------- ? :: CPU-time: 0.2 (Total: 2.4) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of Carbon Atoms with missing H-atoms ........................... 4 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 24 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.1320 :: Data Set FAKROY P1 R=0.1320 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL FAKROY P1 R=0.1320 :: CELL 7.0750 7.2810 15.1940 75.690 76.710 89.920 736.8 :: SPGR P1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 40 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n * [ 1 0 0] [-1 0 0] 7.075 2 2 0.22 0.087 through 0.043 0 0 C10 -C2 Glide = 1/2 1/2 0 [ 0 1 0] 7.281 2 2 0.450 Metric [ 1 1 2] 28.608 2 2 0.487 Metric Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 0 2 ) ( 1 0 0 ) ( 1 2 -2 ) Det(T) ( 1 0 0 ) X ( 0 -1 0 ) = ( 1 0 0 ) = ( 0 1 0 ) ( 0 1 -1 ) ( 0 -1 0 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 7.075 7.281 15.194 75.69 76.71 89.92 737 Triclinic -1 Reduced P 7.075 7.281 15.139 103.46 103.30 90.08 737 Convent mC 29.466 7.075 7.281 90.08 103.86 89.79 1474 Monoclinic 2/m :: Cell Angles differ 0.21 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group Cc No: 9, Laue: 2/m [Hall: C -2yc ] Lattice Type mC, Acentric, Monoclinic, Order 4( 2) [Shoenflies: Cs^4 ] CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , 1/2 + Z 3 1/2 + X , 1/2 + Y , Z 4 1/2 + X , 1/2 - Y , 1/2 + Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.250, 0.293, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P FAKROY P1 R=0.1320 aP => mC 0.000 0.21 0.087 100% Cc  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.087 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C8 H8 N O :: Resd = 2, Z = 1, C8 H8 N O :: Resd = 3, Z = 1, C8 H8 N O :: Resd = 4, Z = 1, C8 H8 N O :: Moiety_Formula C8 H8 N O :: Formula_Z = 4 W: No Wavelength given, MoKa - assumed for SFAC :: CPU-time: 0.3 (Total: 2.7) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0440 R.E.Marsh (Acta Cryst. B51,897,1995) suggests that the correct space g oup is C2/c with Z=8. :: Data Set HAGPAG P-1 R=0.0440 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL HAGPAG P-1 R=0.0440 :: CELL 12.9370 13.4290 13.4890 60.140 74.590 58.700 1736.5 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 46 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n * [ 0 1 0] [ 1 1 0] 13.429 2 2 0.03 0.021 through 0 3/4 0 C5 -C22 Glide = 1/2 1/2 1/2 [ 1 1 2] 23.396 2 2 0.546 Metric [ 1-1 0] 22.109 2 2 0.547 Metric -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 -1 0 ) ( 1 -1 0 ) ( 2 -1 0 ) Det(T) ( -1 -1 0 ) X ( -1 0 0 ) = ( 0 1 0 ) = ( -1 0 -1 ) ( 0 1 -1 ) ( -1 0 1 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 12.937 13.429 13.489 60.14 74.59 58.70 1737 Triclinic -1 Reduced P 12.931 12.937 13.487 104.57 105.38 117.45 1737 Convent mC 22.108 13.429 16.018 90.02 133.09 89.97 3473 Monoclinic 2/m :: Cell Angles differ 0.03 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/c No: 15, Laue: 2/m [Hall: -C 2yc ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^6 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 + X , 1/2 - Y , 1/2 + Z 3 - X , - Y , - Z 4 1/2 - X , 1/2 + Y , 1/2 - Z 5 1/2 + X , 1/2 + Y , Z 6 X , - Y , 1/2 + Z 7 1/2 - X , 1/2 - Y , - Z 8 - X , Y , 1/2 - Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.000, 0.000, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P HAGPAG P-1 R=0.0440 aP => mC 0.000 0.03 0.021 100% C2/c  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.021 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 2, C17 H12 Br2 N2 O S :: Resd = 2, Z = 2, C17 H12 Br2 N2 O S :: Moiety_Formula C17 H12 Br2 N2 O S :: Formula_Z = 4 W: No Wavelength given, MoKa - assumed for SFAC N: S(1) : C(7) C(14) ------- ------- ------- ------- ------- A N: S(2) : C(24) C(31) ------- ------- ------- ------- ------- A :: CPU-time: 0.3 (Total: 3.0) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- W: Number of unusual bond angle faults ................................... 2 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0440 :: Data Set HAGPAG01 C2/c R=0.0440 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL HAGPAG01 C2/c R=0.0440 :: CELL 22.1080 13.4290 16.0180 90.000 133.090 90.000 3472.9 :: SPGR C2/c - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 23 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n [ 0 1 0] [ 1 1 0] 13.430 2 2 0.00 0 through 0 3/4 0 Glide = 1/2 0 1/2 [ 1 1 2] 23.397 2 2 0.545 Metric [ 1-1 0] 22.108 2 2 0.545 Metric -1 ====================================== 0 at 1/4 1/4 0 :: SpaceGroup = C2/c - No Obvious Spacegroup Change Needed/Suggested :: An Alternative Analysis for Missed Symmetry may be tried with 'CALC NEWSYM'. :: Lattice Features Metrical Symmetry not Supported by Contents. :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: No Cell estimated standard deviation (CESD) given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.2700 R.E.Marsh (Acta Cryst. B51, 897, 1995) suggests that the correct space group is I2/m with Z=4. :: Data Set JOGRUS P-1 R=0.2700 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL JOGRUS P-1 R=0.2700 :: CELL 6.7090 7.9710 12.3030 90.000 90.000 90.000 657.9 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 20 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- m * [ 1 0 0] [ 1 0 0] 6.709 2 1 0.00 0 through 0 0 0 [ 0-1 0] 7.971 2 1 0 Metric [ 0 0 1] 12.303 2 1 0 Metric P * (Non-Space-group) Translation 0.069 1/2 0.499 0.499 C5 -C10 -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 0 1 0 ) ( 1 0 0 ) ( 0 -1 0 ) Det(T) ( -1 0 0 ) X ( 0 -1 0 ) = ( -1 0 0 ) = ( 0 0 1 ) ( 0 0 -1 ) ( 0 0 -1 ) 1.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 6.709 7.971 12.303 90.00 90.00 90.00 658 Triclinic -1 Reduced P 6.709 7.971 12.303 90.00 90.00 90.00 658 Convent mP 7.971 6.709 12.303 90.00 90.00 90.00 658 Monoclinic 2/m Conventional, New or Pseudo Symmetry ================================================================================ Space Group P2/m No: 10, Laue: 2/m [Hall: -P 2y ] Lattice Type mP, Centric, Monoclinic, Order 4( 2) [Shoenflies: C2h^1 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , Z 3 - X , - Y , - Z 4 - X , Y , - Z :: Lattice Features Metrical Symmetry not Supported by Contents. :: Origin shifted to: 0.000, 0.000, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P JOGRUS P-1 R=0.2700 aP => mP 0.000 0.00 0.000 100% P2/m  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.000 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 2, C5 N4 O :: Resd = 2, Z = 2, C5 N4 O :: Moiety_Formula C5 N4 O :: Formula_Z = 4 W: No Wavelength given, MoKa - assumed for SFAC N: C(4) : C(2) ------- ------- ------- ------- ------- ------- ? N: C(5) : O(1) ------- ------- ------- ------- ------- ------- ? N: C(9) : C(7) ------- ------- ------- ------- ------- ------- ? N: C(10) : O(2) ------- ------- ------- ------- ------- ------- ? :: CPU-time: 0.2 (Total: 3.2) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) W: Look carefully at the (approximate) Translation symmetry reported by ADDSYM N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of Carbon Atoms with missing H-atoms ........................... 4 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 4 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.2700 :: Data Set JOGRUS01 I2/m R=0.2700 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL JOGRUS01 I2/m R=0.2700 :: CELL 7.9710 6.7090 12.3030 90.000 90.000 90.000 657.9 :: SPGR I2/m - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 10 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- m [ 0 1 0] [ 1 0 0] 6.709 2 2 0.00 0 through 0 0 0 [ 0-1 0] 7.971 2 2 0 Metric [ 1 1 2] 12.303 2 2 0 Metric -1 ====================================== 0 at 1/4 1/4 1/4 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 2 ) ( 0 1 0 ) ( 1 0 -1 ) Det(T) ( -1 0 0 ) X ( 1 0 0 ) = ( 0 -1 0 ) = ( 0 -1 0 ) ( -1/2 -1/2 -1/2 ) ( -1 0 0 ) 1.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input mI 7.971 6.709 12.303 90.00 90.00 90.00 658 Monoclinic 2/m Reduced P 6.709 7.971 8.061 119.63 114.59 90.00 329 Convent mC 14.659 6.709 7.971 90.00 122.94 90.00 658 Monoclinic 2/m Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/m No: 12, Laue: 2/m [Hall: -C 2y ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^3 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , Z 3 - X , - Y , - Z 4 - X , Y , - Z 5 1/2 + X , 1/2 + Y , Z 6 1/2 + X , 1/2 - Y , Z 7 1/2 - X , 1/2 - Y , - Z 8 1/2 - X , 1/2 + Y , - Z :: NonStandard Setting I2/m of Standard C2/m :: * No Obvious Additional Symmetry Detected :: Lattice Features Metrical Symmetry not Supported by Contents. :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 10 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- m [ 0 1 0] [ 1 0 0] 6.709 2 2 0.00 0 through 0 0 0 [ 0-1 0] 7.971 2 2 0 Metric [ 1 1 2] 12.303 2 2 0 Metric -1 ====================================== 0 at 1/4 1/4 1/4 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 2 2 ) ( 0 1 0 ) ( 1 0 -1 ) Det(T) ( -1 0 0 ) X ( 1 0 0 ) = ( 0 -1 0 ) = ( 0 -1 0 ) ( -1/2 -1/2 -1/2 ) ( -1 0 0 ) 1.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input mI 7.971 6.709 12.303 90.00 90.00 90.00 658 Monoclinic 2/m Reduced P 6.709 7.971 8.061 119.63 114.59 90.00 329 Convent mC 14.659 6.709 7.971 90.00 122.94 90.00 658 Monoclinic 2/m Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/m No: 12, Laue: 2/m [Hall: -C 2y ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^3 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , Z 3 - X , - Y , - Z 4 - X , Y , - Z 5 1/2 + X , 1/2 + Y , Z 6 1/2 + X , 1/2 - Y , Z 7 1/2 - X , 1/2 - Y , - Z 8 1/2 - X , 1/2 + Y , - Z :: NonStandard Setting I2/m of Standard C2/m :: * No Obvious Additional Symmetry Detected :: Lattice Features Metrical Symmetry not Supported by Contents. :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: No Cell estimated standard deviation (CESD) given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0500 :: Data Set KORZIA P1 R=0.0500 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL KORZIA P1 R=0.0500 :: CELL 9.1820 20.9410 4.7420 96.440 104.940 95.140 868.7 :: SPGR P1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 24 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n * [ 0 0 1] [-1 0 0] 4.742 2 2 0.07 0.074 through 0 0.000-0.001 C7 -C14 Glide = 1/2 1/2 1/2 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( -1 -2 0 ) ( 0 0 1 ) ( -2 0 -1 ) Det(T) ( 1 0 0 ) X ( 1 0 0 ) = ( 0 0 1 ) = ( 1 1 1 ) ( 0 1 0 ) ( 1 1 1 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 9.182 20.941 4.742 96.44 104.94 95.14 869 Triclinic -1 Reduced P 4.742 9.182 20.941 95.14 96.44 104.94 869 Convent mC 17.743 4.742 21.590 89.93 106.97 90.02 1737 Monoclinic 2/m :: Cell Angles differ 0.07 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group Cc No: 9, Laue: 2/m [Hall: C -2yc ] Lattice Type mC, Acentric, Monoclinic, Order 4( 2) [Shoenflies: Cs^4 ] CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , 1/2 + Z 3 1/2 + X , 1/2 + Y , Z 4 1/2 + X , 1/2 - Y , 1/2 + Z :: Origin shifted to: 0.000,-0.001, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P KORZIA P1 R=0.0500 aP => mC 0.000 0.07 0.074 100% Cc  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.074 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C7 H8 Cl N3 O :: Resd = 2, Z = 1, C7 H8 Cl N3 O :: Moiety_Formula C7 H8 Cl N3 O :: Formula_Z = 2 W: No Wavelength given, MoKa - assumed for SFAC N: C(5) : C(4) C(6) H(10) ------- ------- ------- ------- ? :: CPU-time: 0.3 (Total: 3.5) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 1 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0390 The water molecules are disordered :: Data Set WEGFIX P1 R=0.0390 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL WEGFIX P1 R=0.0390 :: CELL 10.1000 10.1000 10.6460 62.540 62.520 87.680 834.2 :: SPGR P1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 47 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- 2 * [ 1-1 0] [-1 1 0] 13.991 2 2 0.02 0.004 through 0.257 0.257 0.490 C2 -C14 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( -1 -1 0 ) ( 1 0 0 ) ( -1 -1 0 ) Det(T) ( 1 -1 0 ) X ( 0 1 0 ) = ( 1 -1 0 ) = ( 0 0 1 ) ( 0 0 1 ) ( 0 0 1 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 10.100 10.100 10.646 62.54 62.52 87.68 834 Triclinic -1 Reduced P 10.100 10.100 10.646 62.54 62.52 87.68 834 Convent mC 14.570 13.991 10.646 89.99 129.76 90.00 1668 Monoclinic 2/m :: Cell Angles differ 0.01 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2 No: 5, Laue: 2/m [Hall: C 2y ] Lattice Type mC, Acentric, Monoclinic, Order 4( 2) [Shoenflies: C2^3 ] CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 - X , Y , - Z 3 1/2 + X , 1/2 + Y , Z 4 1/2 - X , 1/2 + Y , - Z :: Origin shifted to:-0.257, 0.000, 0.490 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P WEGFIX P1 R=0.0390 aP => mC 0.000 0.01 0.004 100% C2  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.004 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C24 N12 O9 V2 :: Moiety_Formula C24 N12 O9 V2 :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC N: C(2) : N(1) C(1) C(3) ------- ------- ------- ------- ? N: C(3) : C(2) C(4) ------- ------- ------- ------- ------- ? N: C(5) : N(2) N(3) ------- ------- ------- ------- ------- ? N: C(6) : N(3) C(4) ------- ------- ------- ------- ------- ? N: C(8) : N(4) C(7) C(9) ------- ------- ------- ------- ? N: C(9) : C(8) C(10) ------- ------- ------- ------- ------- ? N: C(11) : N(5) N(6) ------- ------- ------- ------- ------- ? N: C(12) : N(6) C(10) ------- ------- ------- ------- ------- ? N: C(14) : N(7) C(13) C(15) ------- ------- ------- ------- ? N: C(15) : C(14) C(16) ------- ------- ------- ------- ------- ? N: C(17) : N(8) N(9) ------- ------- ------- ------- ------- ? N: C(18) : N(9) C(16) ------- ------- ------- ------- ------- ? N: C(20) : N(10) C(19) C(21) ------- ------- ------- ------- ? N: C(21) : C(20) C(22) ------- ------- ------- ------- ------- ? N: C(23) : N(11) N(12) ------- ------- ------- ------- ------- ? N: C(24) : N(12) C(22) ------- ------- ------- ------- ------- ? :: CPU-time: 0.2 (Total: 3.7) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 16 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0399 Two strong intramolecular bonds are formed. One of the water molecules was found with four-fold disorder and site occupancy factors were refined for O W and O3W as 0.260 and 0.240 respectively. :: Data Set WEGFIX01 C2 R=0.0399 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL WEGFIX01 C2 R=0.0399 :: CELL 14.5830 14.0240 10.6590 90.000 129.710 90.000 1677.0 :: SPGR C2 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 25 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- 2 [ 0 1 0] [-1 1 0] 14.024 2 2 0.00 0 through 1/2 0 1/2 :: SpaceGroup = C2 - No Obvious Spacegroup Change Needed/Suggested :: An Alternative Analysis for Missed Symmetry may be tried with 'CALC NEWSYM'. :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: No Cell estimated standard deviation (CESD) given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0390 :: Data Set WEGTUX P1 R=0.0390 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL WEGTUX P1 R=0.0390 :: CELL 15.6760 16.3150 15.0620 62.260 121.350 118.740 2762.7 :: SPGR P1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 133 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- :: NonFits (i.e. Atoms with no symmetry related counterpart): C11 C15 C28 C48 2 * [ 1 0 0] [-1 1 0] 15.676 2 2 0.03 0.185 through 0.313 0.348 0.277 C48 C48 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( -1 -1 0 ) ( 0 0 -1 ) ( 1 0 2 ) Det(T) ( 1 -1 0 ) X ( -1 0 -1 ) = ( 1 0 0 ) = ( 0 0 1 ) ( 0 1 -1 ) ( 0 1 -1 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 15.676 16.315 15.062 62.26 121.35 118.74 2763 Triclinic -1 Reduced P 15.062 15.064 16.257 62.62 62.65 62.71 2763 Convent mC 25.726 15.676 16.257 90.03 122.56 89.99 5525 Monoclinic 2/m :: Cell Angles differ 0.03 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2 No: 5, Laue: 2/m [Hall: C 2y ] Lattice Type mC, Acentric, Monoclinic, Order 4( 2) [Shoenflies: C2^3 ] CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 - X , Y , - Z 3 1/2 + X , 1/2 + Y , Z 4 1/2 - X , 1/2 + Y , - Z :: Origin shifted to: 0.313, 0.000, 0.348 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P WEGTUX P1 R=0.0390 aP => mC 0.000 0.03 0.185 97% C2  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.185 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, Cl2 O62 W18 :: Resd = 2, Z = 1, C16 N :: Resd = 3, Z = 1, C16 N :: Resd = 4, Z = 1, C16 N :: Moiety_Formula Cl2 O62 W18, 3(C16 N) :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC N: C(1) : N(1) C(2) ------- ------- ------- ------- ------- ? N: C(2) : C(1) C(3) ------- ------- ------- ------- ------- ? N: C(3) : C(2) C(4) ------- ------- ------- ------- ------- ? N: C(4) : C(3) ------- ------- ------- ------- ------- ------- ? N: C(5) : N(1) C(6) ------- ------- ------- ------- ------- ? N: C(6) : C(5) C(7) ------- ------- ------- ------- ------- ? N: C(7) : C(6) C(8) ------- ------- ------- ------- ------- ? N: C(8) : C(7) ------- ------- ------- ------- ------- ------- ? N: C(9) : N(1) C(10) ------- ------- ------- ------- ------- ? N: C(10) : C(9) C(11) ------- ------- ------- ------- ------- ? N: C(11) : C(10) C(12) ------- ------- ------- ------- ------- ? N: C(12) : C(11) ------- ------- ------- ------- ------- ------- ? N: C(13) : N(1) C(14) ------- ------- ------- ------- ------- ? N: C(14) : C(13) C(15) ------- ------- ------- ------- ------- ? N: C(15) : C(14) C(16) ------- ------- ------- ------- ------- ? N: C(16) : C(15) ------- ------- ------- ------- ------- ------- ? N: C(17) : N(2) C(18) ------- ------- ------- ------- ------- ? N: C(18) : C(17) C(19) ------- ------- ------- ------- ------- ? N: C(19) : C(18) C(20) ------- ------- ------- ------- ------- ? N: C(20) : C(19) ------- ------- ------- ------- ------- ------- ? N: C(21) : N(2) C(22) ------- ------- ------- ------- ------- ? N: C(22) : C(21) C(23) ------- ------- ------- ------- ------- ? N: C(23) : C(22) C(24) ------- ------- ------- ------- ------- ? N: C(24) : C(23) ------- ------- ------- ------- ------- ------- ? N: C(25) : N(2) C(26) ------- ------- ------- ------- ------- ? N: C(26) : C(25) C(27) ------- ------- ------- ------- ------- ? N: C(27) : C(26) C(28) ------- ------- ------- ------- ------- ? N: C(28) : C(27) ------- ------- ------- ------- ------- ------- ? N: C(29) : N(2) C(30) ------- ------- ------- ------- ------- ? N: C(30) : C(29) C(31) ------- ------- ------- ------- ------- ? N: C(31) : C(30) C(32) ------- ------- ------- ------- ------- ? N: C(32) : C(31) ------- ------- ------- ------- ------- ------- ? N: C(33) : N(3) C(34) ------- ------- ------- ------- ------- ? N: C(34) : C(33) C(35) ------- ------- ------- ------- ------- ? N: C(35) : C(34) C(36) ------- ------- ------- ------- ------- ? N: C(36) : C(35) ------- ------- ------- ------- ------- ------- ? N: C(37) : N(3) C(38) ------- ------- ------- ------- ------- ? N: C(38) : C(37) C(39) ------- ------- ------- ------- ------- ? N: C(39) : C(38) C(40) ------- ------- ------- ------- ------- ? N: C(40) : C(39) ------- ------- ------- ------- ------- ------- ? N: C(41) : N(3) C(42) ------- ------- ------- ------- ------- ? N: C(42) : C(41) C(43) ------- ------- ------- ------- ------- ? N: C(43) : C(42) C(44) ------- ------- ------- ------- ------- ? N: C(44) : C(43) ------- ------- ------- ------- ------- ------- ? N: C(45) : N(3) C(46) ------- ------- ------- ------- ------- ? N: C(46) : C(45) C(47) ------- ------- ------- ------- ------- ? N: C(47) : C(46) C(48) ------- ------- ------- ------- ------- ? N: C(48) : C(47) ------- ------- ------- ------- ------- ------- ? :: CPU-time: 0.6 (Total: 4.4) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. N: No-Hydrogen atoms in this structure ------------------------------------------------------------------------------- W: Number of Carbon Atoms with missing H-atoms ........................... 12 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 48 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps R=0.0520 DEP 8995 has been used :: Data Set YAFZAG P-1 R=0.0520 :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Executing CALC option(s) NONE :: TITL YAFZAG P-1 R=0.0520 :: CELL 15.4470 15.7740 3.8340 96.960 97.140 82.240 913.3 :: SPGR P-1 - This ADDSYM Search is run on ALL NON-H Chemical Types - The ADDSYM Search may be rerun for a choosen atom type - Use LIST RADII for an overview of the atom types - Number of Input Atoms Included in Search = 26 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n * [ 0 0 1] [-1 0 0] 3.834 2 2 0.02 0.022 through 0 0 1/2 C3 -C6 Glide = 1/2 1/2 1/2 -1 ====================================== 0 at 0 0 0 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( -1 -2 0 ) ( 0 0 -1 ) ( -2 0 -1 ) Det(T) ( 1 0 0 ) X ( 1 0 1 ) = ( 0 0 -1 ) = ( 1 1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) 2.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input aP 15.447 15.774 3.834 96.96 97.14 82.24 913 Triclinic -1 Reduced P 3.834 15.446 15.774 96.02 96.96 97.12 913 Convent mC 30.654 3.834 20.534 89.98 130.81 90.01 1827 Monoclinic 2/m :: Cell Angles differ 0.02 Deg. from (90/120) Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/c No: 15, Laue: 2/m [Hall: -C 2yc ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^6 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 + X , 1/2 - Y , 1/2 + Z 3 - X , - Y , - Z 4 1/2 - X , 1/2 + Y , 1/2 - Z 5 1/2 + X , 1/2 + Y , Z 6 X , - Y , 1/2 + Z 7 1/2 - X , 1/2 - Y , - Z 8 - X , Y , 1/2 - Z :: Origin shifted to: 0.250, 0.250, 0.000 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P YAFZAG P-1 R=0.0520 aP => mC 0.000 0.02 0.022 100% C2/c  :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. *** note on carrying out transformations with PLATON *** ======================================================== Cell transformations and origin shifts may be done with an appropriate TRNS line inserted before the CELL line. This will transform the Cell, the symmetry and coordinates. The specified origin shift vector is substracted from the transformed coordinates. Insert new symmetry element(s) in that file enclosed in [] to protect them for transformation. :: Change of Crystal System indicated. (Maxdev. = 0.022 Ang.) :: GGIP: CALC EUCLID :: Rounding set to OFF :: Executing CALC option(s) GEOM :: Resd = 1, Z = 1, C10 H8 N4 S2 :: Resd = 2, Z = 1, C10 H6 N4 S2 :: Resd = 3, Z = 1, C6 H4 S4 :: Resd = 4, Z = 1, C6 H4 S4 :: Moiety_Formula C10 H8 N4 S2, C10 H6 N4 S2, 2(C6 H4 S4) :: Formula_Z = 1 W: No Wavelength given, MoKa - assumed for SFAC N: C(12) : S(6) H(9) H(11) ------- ------- ------- ------- ? N: C(12)d : S(6)d H(9)d H(11)d ------- ------- ------- ------- ? N: C(2) : S(1) C(3) H(1) ------- ------- ------- ------- ? N: C(3) : S(2) C(2) H(2) ------- ------- ------- ------- ? N: C(2)a : S(1)a C(3)a H(1)a ------- ------- ------- ------- ? N: C(3)a : S(2)a C(2)a H(2)a ------- ------- ------- ------- ? :: CPU-time: 0.3 (Total: 4.7) :: ROUND 2 , PARENTH. on , CALC geom , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' Summary and Remarks : N = NOTE, W = WARNING, E = ERROR =============================================================================== W: No wavelength given. W: NOMOVE option used. :: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' :: >>> Network Analysis may be INCORRECT when FALSE N: ADDSYM finds additional (pseudo)symmetry in the structure (please check!) N: No E.S.D.-s on observed/calculated parameters. ------------------------------------------------------------------------------- W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 6 =============================================================================== :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps W: Entry = YAVNIS Incomplete/skipped :: S.e.l.e.c.t.e.d I.n.s.t.r.u.c.t.i.o.n.s :: ************************ CALC for an exhaustive geometry calculation :: * PLATON * PLOT ADP for default labeled ORTEP-look-alike :: * ====== * TABL CIF for an Acta Cryst C CIF-file :: * A Multipurpose * LEPAGE to check for higher metrical symmetry :: * Crystallographic * CALC ADDSYM for a check for MISsed SYMmetry :: * Tool * CALC NONSYM for a non-cryst. symm. check :: * -- * CALC SOLV to search for missed solvent areas :: * (C) 1980-98 A.L.Spek * CALC SQUEEZE to handle disordered solvents :: * -- * PLOT NEWMAN for NEWMAN-Projection Plots :: * version : 281098 * LIST RADII for current radii list :: ************************ HELP for Available Instruction Information :: PLUTON to enter the PLUTON sub-program :: Warning: no ATOMS given yet :: ROUND 2 , PARENTH. on , CALC none , PLOT none , BOX on , PrLev 4, MENU on :: PLATON may be run without opening-window with 'platon -o xxxx.yyy' :: Input Data from File xxx.dat - Data Type SPF :: NORMAL END of PLATON run - OUTPUT on FILE xxx.lis & xxx.lps :: SPF File on :xxx.eld