# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 Compound 1: Hg(im)(NO3), catena-((mu2-imidazolate-N,N')Hg(II) nitrate) Crystal Data Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst. (1976),A32,297) ------------------------------------------------------------------------------- a = 9.5488(2) Angstrom alpha = 90 Degree a = 9.549 alpha = 90.00 V = 956.7 b = 9.5488(2) beta = 90 b = 9.549 beta = 90.00 c = 12.1150(3) gamma = 120 c = 12.115 gamma = 120.00 V = 956.65(4) Cubic-Angstrom d(100) = 8.2695 Angstrom Niggli Values d(010) = 8.2695 91.180 91.180 146.770 Lambda(CuKa) = 1.54180 Angstrom d(001) = 12.1150 0.000 0.000 -45.590 Rwp = 0.107; RB = 0.039. =============================================== Orthogonalization Matrices ========================================================= (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 9.54880 -4.77440 0 ) (X) , (X) ( 0.10473 0.06046 0 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 8.26950 0 )*(Y) , (Y) = ( 0 0.12093 0 )*(YO) are defined as: (ZO) ( 0 0 12.11500 ) (Z) , (Z) ( 0 0 0.08254 ) (ZO) AO // A, CO // C*, BO // CO X AO ================================================= Space Group Symmetry ============================================================= (See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A) Space Group P-62c No: 190, Laue:6/mmm [Hall: P -6c -2c] Lattice Type hP, Acentric, Hexagonal, Order 12(12) [Schoenflies: D3h^4] ACHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 - X + Y , - X , 1/2 - Z 3 - Y , X - Y , Z 4 X , Y , 1/2 - Z 5 - X + Y , - X , Z 6 - Y , X - Y , 1/2 - Z 7 Y , X , 1/2 + Z 8 X - Y , - Y , - Z 9 - X , - X + Y , 1/2 + Z 10 Y , X , - Z 11 X - Y , - Y , 1/2 + Z 12 - X , - X + Y , - Z ============================================================================== Ordered Structure Unit Cell Contents (Based on Contents of Atom List, that may be Incomplete) ============================================================================== Resd Site X(cen) Y(cen) Z(cen) Res.Mol.Wt. Z C H Hg N O ============================================================================== 1 3.. 1/3 2/3 0.070 62.01 4 - - - 1 3 2 3.. 0 0 0.074 288.33 12/ 2 3.0 3.0 1.0 2.3 1.0 ------------------------------------------------------------------------------ Unit Cell Weight = 1978.04 18 18 6 18 18 Calculated Analysis (Percent) = 10.9 0.9 60.8 12.7 14.6 Moiety_Formula = C3 H3 Hg N3 O3 Sum_Formula = C3 H3 Hg N3 O3 Formula_Weight = 329.66 Formula_Z = 6 SpaceGroup_Z = 6 ===> Z' = 6 / 6 = 1.000 Calculated Density = 3.4335(1) g cm-3 [= Mg m-3] ** WARNING ** Please Check the Derived Crystal Data. F(000) = 876.0 [ 852.94] They may be Incorrect for Disordered,Incomplete or Polymeric Structures. mu(CuKa) = 429.64 cm-1 = 42.964 mm-1 Note on F000: The first number is a pure electron count, the second number between [] is calculated from f,f' & f" =============================================================================== Flags Label Fractional Coordinates (x,y,z) ============================================================================== Hg 0.33235 0.00000 0.00000 N1 0.92824 0.27548 0.15918 C2 0.02176 0.34342 0.25000 C4 0.77692 0.16555 0.30613 H2 0.13641 0.42672 0.25000 H4 0.68416 0.09816 0.35368 N6 0.66667 0.33333 0.93022 N7 0.00000 0.00000 0.00000 O1 0.66302 0.20325 0.93022 O2 0.86733 0.00000 0.00000 ============================================================================= Bond Lengths (Angstrom). - (Bonds are ordered on the first label, left to right and top to bottom) - esd in last digit in (). ============================================================================= Hg O(2) 2.7669(1) Hg N(1) 2.0276 Hg O(2)f 2.7669(1) O(2) N(7) 1.2668(1) N(1) C(2) 1.3600 N(1) C(4) 1.3600 C(4) C(4)e 1.3600 O(1) N(6) 1.2251 C(2) H(2) 0.9800 C(4) H(4) 0.9801 =============================================================================== Bond/Valence Angles (Degrees) - (Angles are ordered on the middle label, left to right and top to bottom) - esd in last digit in (). ================================================================================ O(2) - Hg - N(1) 78.07 O(2) - Hg - O(2)f 46.72 O(2) - Hg - N(1)i 91.45 N(1) - Hg - O(2)f 91.45 N(1) - Hg - N(1)i 168.65 O(2)f - Hg - N(1)i 78.07 Hg - O(2) - N(7) 96.64 Hg - O(2) - Hg_d 166.72 N(7) - O(2) - Hg_d 96.64 Hg - N(1) - C(2) 126.04 Hg - N(1) - C(4) 125.94 C(2) - N(1) - C(4) 108.00 O(2) - N(7) - O(2)d 120.00 O(2) - N(7) - O(2)f 120.00 O(2)d - N(7) - O(2)f 120.00 N(1) - C(2) - N(1)e 108.00 N(1) - C(4) - C(4)e 108.00 N(1) - C(2) - H(2) 126.00 H(2) - C(2) - N(1)e 126.00 N(1) - C(4) - H(4) 126.00 H(4) - C(4) - C(4)e 126.00 O(1) - N(6) - O(1)a 120.00 O(1) - N(6) - O(1)b 120.00 O(1)a - N(6) - O(1)b 120.00 ================================================================================Torsion/Dihedral Angles (Deg.) - Klyne & Prelog Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded Bond Angl. > 160. Deg.) ================================================================================N(1) Hg O(2) N(7) -103.57 O(2) Hg N(1) C(2) 127.69 O(2) Hg N(1) C(4) -54.11 O(2)f Hg N(1) C(4) -99.18 Hg N(1) C(2) N(1)e 178.47 C(4) N(1) C(2) N(1)e 0.00 Hg N(1) C(4) C(4)e -178.47 C(2) N(1) C(4) C(4)e 0.00 N(1) C(4) C(4)e N(1)e -0.02 Hg N(1) C(2) H(2) -1.52 C(4) N(1) C(2) H(2) -180.00 Hg N(1) C(4) H(4) 1.53 C(2) N(1) C(4) H(4) -180.00 N(1) C(4) C(4)e H(4)e -180.00 H(4) C(4) C(4)e N(1)e 180.00 H(4) C(4) C(4)e H(4)e 0.00 Compound 2: Hg(im)2, catena-(bis(mu2-imidazolate-N,N')-Hg(II)) ====================================================== Crystal Data Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst. (1976),A32,297) -------------------------------------------------------------------------------- a = 14.5899(3) alpha = 90 Degree a = 9.820 alpha = 90.00 b = 10.8076(2) beta = 90 b = 10.807 beta = 90.00 c = 9.8200(2) gamma = 90 c = 14.590 gamma = 90.00 V = 1548.4 V = 1548.44(5) Cubic-Angstrom d(100) = 14.5899 Angstrom Niggli Values d(010) = 10.8076 96.430 116.800 212.870 Lambda(CuKa) = 1.54180 Angstrom d(001) = 9.8200 0.000 0.000 0.000 Rwp = 0.097; RB = 0.059. =============================================== Orthogonalization Matrices ========================================================= (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 14.58990 0 0 ) (X) , (X) ( 0.06854 0 0 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 10.80760 0 )*(Y) , (Y) = ( 0 0.09253 0 )*(YO) are defined as: (ZO) ( 0 0 9.82000 ) (Z) , (Z) ( 0 0 0.10183 ) (ZO) AO // A, CO // C*, BO // CO X AO ================================================= Space Group Symmetry ====================================================== (See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A) Space Group Pbca No: 61, Laue: mmm [Hall: -P 2ac 2ab ] Lattice Type oP, Centric, Orthorhombic, Order 8( 4) [Schoenflies: D2h^15] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 - X , - Y , 1/2 + Z 3 1/2 + X , 1/2 - Y , - Z 4 - X , 1/2 + Y , 1/2 - Z 5 - X , - Y , - Z 6 1/2 + X , Y , 1/2 - Z 7 1/2 - X , 1/2 + Y , Z 8 X , 1/2 - Y , 1/2 + Z ================================================================================Flags Label Fractional Coordinates (x,y,z) ================================================================================ Hg 0.10652 0.53090 0.31146 N(1A) 0.00346 0.40389 0.23351 N(1B) 0.22737 0.54741 0.18048 N(3A) -0.06350 0.22541 0.19187 N(3B) 0.17636 0.45763 0.50807 C(2A) 0.00299 0.28170 0.26661 C(2B) 0.25612 0.47854 0.07272 C(4A) -0.10411 0.31282 0.11258 C(4B) 0.16338 0.34931 0.57586 C(5A) -0.06273 0.42312 0.13832 C(5B) 0.27713 0.65380 0.18242 H(2A) 0.04345 0.24130 0.33271 H(2B) 0.23235 0.39720 0.04631 H(4A) -0.15437 0.29878 0.04820 H(4B) 0.11895 0.28482 0.55210 H(5A) -0.07793 0.50252 0.09575 H(5B) 0.27115 0.72093 0.24892 ================================================================================ Ordered Structure Unit Cell Contents (Based on Contents of Atom List, that may be Incomplete) ================================================================================Resd Site X(cen) Y(cen) Z(cen) Res.Mol.Wt. Z C H Hg N ================================================================================ 1 -1 0 1/2 0 334.74 8 6 6 1 4 -------------------------------------------------------------------------------- Unit Cell Weight = 2677.90 48 48 8 32 Calculated Analysis (Percent) = 21.5 1.8 59.9 16.7 Moiety_Formula = C6 H6 Hg N4 Sum_Formula = C6 H6 Hg N4 Formula_Weight = 334.74 Formula_Z = 8 SpaceGroup_Z = 8 ===> Z' = 8 / 8 = 1.000 Calculated Density = 2.8718(1) g cm-3 [= Mg m-3] ** WARNING ** Please Check the Derived Crystal Data. F(000) = 1200.0 [ 1168.64] They may be Incorrect for Disordered, Incomplete or Polymeric Structures. mu(CuKa) = 351.50 cm-1 = 35.150 mm-1 Note on F000: The first number is a pure electron count, the second number between [] is calculated from f,f' & f" ================================================================================Bond Lengths (Angstrom). - (Bonds are ordered on the first label, left to right and top to bottom) - esd in last digit in (). ================================================================================ Hg N(1A) 2.1751 Hg N(1B) 2.1898 Hg N(3B) 2.3223 Hg N(3A)e 2.1941 N(1A) C(2A) 1.3600 N(1A) C(5A) 1.3600 N(1B) C(2B) 1.3601 N(1B) C(5B) 1.3600 N(3A) C(2A) 1.3601 N(3A) C(4A) 1.3601 N(3B) C(4B) 1.3600 N(3B) C(2B)b 1.3599 C(4A) C(5A) 1.3599 C(4B) C(5B)b 1.3600 C(2A) H(2A) 0.9800 C(2B) H(2B) 0.9800 C(4A) H(4A) 0.9800 C(4B) H(4B) 0.9800 C(5A) H(5A) 0.9800 C(5B) H(5B) 0.9800 ================================================================================ Bond/Valence Angles (Degrees) - (Angles are ordered on the middle label, left to right and top to bottom) - esd in last digit in (). ================================================================================ N(1A) - Hg - N(1B) 113.66 N(1A) - Hg - N(3B) 112.38 N(1A) - Hg - N(3A)e 113.68 N(1B) - Hg - N(3B) 99.37 N(1B) - Hg - N(3A)e 98.25 N(3B) - Hg - N(3A)e 117.68 Hg - N(1A) - C(2A) 122.15 Hg - N(1A) - C(5A) 129.52 C(2A) - N(1A) - C(5A) 108.00 Hg - N(1B) - C(2B) 131.36 Hg - N(1B) - C(5B) 119.37 C(2B) - N(1B) - C(5B) 108.00 C(2A) - N(3A) - C(4A) 108.00 C(2A) - N(3A) - Hg_d 129.84 C(4A) - N(3A) - Hg_d 122.16 Hg - N(3B) - C(4B) 129.75 Hg - N(3B) - C(2B)b 122.21 C(4B) - N(3B) - C(2B)b 108.00 N(1A) - C(2A) - N(3A) 108.00 N(1B) - C(2B) - N(3B)a 108.00 N(3A) - C(4A) - C(5A) 108.00 N(3B) - C(4B) - C(5B)b 108.00 N(1A) - C(5A) - C(4A) 108.00 N(1B) - C(5B) - C(4B)a 108.00 N(1A) - C(2A) - H(2A) 126.01 N(3A) - C(2A) - H(2A) 126.00 N(1B) - C(2B) - H(2B) 125.99 H(2B) - C(2B) - N(3B)a 126.01 N(3A) - C(4A) - H(4A) 126.00 C(5A) - C(4A) - H(4A) 126.00 N(3B) - C(4B) - H(4B) 126.00 H(4B) - C(4B) - C(5B)b 126.00 N(1A) - C(5A) - H(5A) 126.00 C(4A) - C(5A) - H(5A) 126.00 N(1B) - C(5B) - H(5B) 126.00 H(5B) - C(5B) - C(4B)a 126.00 ================================================================================Torsion/Dihedral Angles (Deg.) - Klyne & Prelog Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded Bond Angl. > 160. Deg.) ================================================================================ N(1B) Hg N(1A) C(2A) 90.74 N(1B) Hg N(1A) C(5A) -81.88 N(3B) Hg N(1A) C(2A) -21.14 N(3B) Hg N(1A) C(5A) 166.24 N(3A)e Hg N(1A) C(2A) -157.96 N(3A)e Hg N(1A) C(5A) 29.42 N(1A) Hg N(1B) C(2B) -12.51 N(1A) Hg N(1B) C(5B) 152.92 N(3B) Hg N(1B) C(2B) 107.07 N(3B) Hg N(1B) C(5B) -87.50 N(3A)e Hg N(1B) C(2B) -132.95 N(3A)e Hg N(1B) C(5B) 32.48 N(1A) Hg N(3B) C(4B) 1.70 N(1A) Hg N(3B) C(2B)b 178.94 N(1B) Hg N(3B) C(4B) -118.82 N(1B) Hg N(3B) C(2B)b 58.42 N(3A)e Hg N(3B) C(4B) 136.65 N(3A)e Hg N(3B) C(2B)b -46.11 N(1A) Hg N(3A)e C(2A)e -20.66 N(1A) Hg N(3A)e C(4A)e 159.71 N(1B) Hg N(3A)e C(2A)e 99.77 N(1B) Hg N(3A)e C(4A)e -79.86 N(3B) Hg N(3A)e C(2A)e -155.05 N(3B) Hg N(3A)e C(4A)e 25.32 Hg N(1A) C(2A) N(3A) -174.02 C(5A) N(1A) C(2A) N(3A) 0.00 Hg N(1A) C(5A) C(4A) 173.43 C(2A) N(1A) C(5A) C(4A) 0.00 Hg N(1B) C(2B) N(3B)a 166.67 C(5B) N(1B) C(2B) N(3B)a 0.00 Hg N(1B) C(5B) C(4B)a -168.54 C(2B) N(1B) C(5B) C(4B)a 0.00 C(4A) N(3A) C(2A) N(1A) 0.00 Hg_d N(3A) C(2A) N(1A) -179.67 C(2A) N(3A) C(4A) C(5A) 0.00 Hg_d N(3A) C(4A) C(5A) 179.70 Hg N(3B) C(4B) C(5B)b 177.55 C(2B)b N(3B) C(4B) C(5B)b 0.00 Hg N(3B) C(2B)b N(1B)b -177.77 C(4B) N(3B) C(2B)b N(1B)b 0.00 N(3A) C(4A) C(5A) N(1A) 0.00 N(3B) C(4B) C(5B)b N(1B)b 0.00 Hg N(1A) C(2A) H(2A) 5.98 C(5A) N(1A) C(2A) H(2A) -179.97 Hg N(1A) C(5A) H(5A) -6.56 C(2A) N(1A) C(5A) H(5A) -179.97 Hg N(1B) C(2B) H(2B) -13.33 C(5B) N(1B) C(2B) H(2B) 180.00 Hg N(1B) C(5B) H(5B) 11.44 C(2B) N(1B) C(5B) H(5B) 180.00 C(4A) N(3A) C(2A) H(2A) -180.00 Hg_d N(3A) C(2A) H(2A) 0.33 C(2A) N(3A) C(4A) H(4A) 180.00 Hg_d N(3A) C(4A) H(4A) -0.30 Hg N(3B) C(4B) H(4B) -2.46 C(2B)b N(3B) C(4B) H(4B) -180.00 Hg N(3B) C(2B)b H(2B)b 2.23 C(4B) N(3B) C(2B)b H(2B)b 180.00 N(3A) C(4A) C(5A) H(5A) 180.00 H(4A) C(4A) C(5A) N(1A) -180.00 H(4A) C(4A) C(5A) H(5A) 0.00 N(3B) C(4B) C(5B)b H(5B)b -180.00 H(4B) C(4B) C(5B)b N(1B)b 180.00 H(4B) C(4B) C(5B)b H(5B)b 0.02 Compound 3: Cd(im)2, catena-(bis(mu2-imidazolate-N,N')-Cd(II)) ====================================================== Crystal Data ================================================================ Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst. (1976),A32,297) --------------------------------------------------------------------------------a = 14.6045(5) Angstrom alpha = 90 Degree a = 9.923 alpha = 90.00 V = 1556.2 b = 10.7385(3) beta = 90 b = 10.739 beta = 90.00 c = 9.9229(4) gamma = 90 c = 14.604 gamma = 90.00 V = 1556.21(9) Cubic-Angstrom d(100) = 14.6045 Angstrom Niggli Values d(010) = 10.7385 98.460 115.320 213.290 Lambda(CuKa) = 1.54180 Angstrom d(001) = 9.9229 0.000 0.000 0.000 Rwp = 0.106; RB = 0.057. =============================================== Orthogonalization Matrices ========================================================= (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 14.60450 0 0 ) (X) , (X) ( 0.06847 0 0 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 10.73850 0 )*(Y) , (Y) = ( 0 0.09312 0 )*(YO) are defined as: (ZO) ( 0 0 9.92290 ) (Z) , (Z) ( 0 0 0.10078 ) (ZO) AO // A, CO // C*, BO // CO X AO ================================================= Space Group Symmetry ============================================================= (See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A) Space Group Pbca No: 61, Laue: mmm [Hall: -P 2ac 2ab ] Lattice Type oP, Centric, Orthorhombic, Order 8( 4) [Schoenflies: D2h^15 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 - X , - Y , 1/2 + Z 3 1/2 + X , 1/2 - Y , - Z 4 - X , 1/2 + Y , 1/2 - Z 5 - X , - Y , - Z 6 1/2 + X , Y , 1/2 - Z 7 1/2 - X , 1/2 + Y , Z 8 X , 1/2 - Y , 1/2 + Z ================================================================================ Flags Label Fractional Coordinates (x,y,z) ================================================================================ Cd 0.38786 0.03210 0.30158 N1A 0.50639 0.40336 0.27639 C2A 0.50236 0.28502 0.22795 N3A 0.43579 0.22331 0.29670 C4A 0.39869 0.30352 0.38763 C5A 0.44232 0.41480 0.37508 H2A 0.54069 0.25030 0.15612 H4A 0.34920 0.28447 0.45106 H5A 0.42980 0.49001 0.42788 N1B 0.27229 0.45501 0.65333 C2B 0.23771 0.52395 0.55024 N3B 0.16603 0.46036 0.49622 C4B 0.15630 0.35212 0.56593 C5B 0.22198 0.34882 0.66303 H2B 0.26045 0.60518 0.52015 H4B 0.11009 0.28780 0.54914 H5B 0.23139 0.28170 0.72850 ================================================================================ Ordered Structure Unit Cell Contents (Based on Contents of Atom List, that may be Incomplete) ================================================================================Resd Site X(cen) Y(cen) Z(cen) Res.Mol.Wt. Z C H Cd N ==================================================================================================================================== 1 -1 0 1/2 0 246.56 8 6 6 1 4 --------------------------------------------------------------------------------Unit Cell Weight = 1972.46 48 48 8 32 Calculated Analysis (Percent) = 29.2 2.5 45.6 22.7 Moiety_Formula = C6 H6 Cd N4 Sum_Formula = C6 H6 Cd N4 Formula_Weight = 246.56 Formula_Z = 8 SpaceGroup_Z = 8 ===> Z' = 8 / 8 = 1.000 Calculated Density = 2.1047(1) g cm-3 [= Mg m-3] ** WARNING ** Please Check the Derived Crystal Data. F(000) = 944.0 [ 947.36] They may be Incorrect for Disordered, Incomplete or Polymeric Structures. mu(CuKa) = 219.69 cm-1 = 21.969 mm-1 Note on F000: The first number is a pure electron count, the second number between [] is calculated from f,f' & f" ================================================================================ Bond Lengths (Angstrom). - (Bonds are ordered on the first label, left to right and top to bottom) - esd in last digit in (). ================================================================================ Cd N(1A) 2.2125 Cd N(1B) 2.2432 Cd N(3B) 2.2233 Cd N(3A)e 2.1699 N(1A) C(2A) 1.3599 N(1A) C(5A) 1.3600 N(1B) C(2B) 1.3600 N(1B) C(5B) 1.3599 N(3A) C(2A) 1.3601 N(3A) C(4A) 1.3600 N(3B) C(4B) 1.3600 N(3B) C(2B)b 1.3600 C(4A) C(5A) 1.3600 C(4B) C(5B)b 1.3600 C(2A) H(2A) 0.9800 C(2B) H(2B) 0.9800 C(4A) H(4A) 0.9800 C(4B) H(4B) 0.9799 C(5A) H(5A) 0.9799 C(5B) H(5B) 0.9800 ================================================================================Bond/Valence Angles (Degrees) - (Angles are ordered on the middle label, left to right and top to bottom) - esd in last digit in (). ================================================================================ N(1A) - Cd - N(1B) 109.54 N(1A) - Cd - N(3B) 109.53 N(1A) - Cd - N(3A)e 111.00 N(1B) - Cd - N(3B) 108.95 N(1B) - Cd - N(3A)e 99.77 N(3B) - Cd - N(3A)e 117.48 Cd - N(1A) - C(2A) 119.37 Cd - N(1A) - C(5A) 132.50 C(2A) - N(1A) - C(5A) 108.01 Cd - N(1B) - C(2B) 137.65 Cd - N(1B) - C(5B) 114.32 C(2B) - N(1B) - C(5B) 108.00 C(2A) - N(3A) - C(4A) 108.00 C(2A) - N(3A) - Cd_d 134.66 C(4A) - N(3A) - Cd_d 117.13 Cd - N(3B) - C(4B) 134.50 Cd - N(3B) - C(2B)b 116.16 C(4B) - N(3B) - C(2B)b 108.00 N(1A) - C(2A) - N(3A) 108.00 N(1B) - C(2B) - N(3B)a 108.00 N(3A) - C(4A) - C(5A) 108.00 N(3B) - C(4B) - C(5B)b 107.99 N(1A) - C(5A) - C(4A) 107.99 N(1B) - C(5B) - C(4B)a 108.00 N(1A) - C(2A) - H(2A) 126.00 N(3A) - C(2A) - H(2A) 126.00 N(1B) - C(2B) - H(2B) 126.01 H(2B) - C(2B) - N(3B)a 126.00 N(3A) - C(4A) - H(4A) 126.00 C(5A) - C(4A) - H(4A) 126.00 N(3B) - C(4B) - H(4B) 126.01 H(4B) - C(4B) - C(5B)b 126.00 N(1A) - C(5A) - H(5A) 126.00 C(4A) - C(5A) - H(5A) 126.00 N(1B) - C(5B) - H(5B) 126.00 H(5B) - C(5B) - C(4B)a 125.99 ================================================================================Torsion/Dihedral Angles (Deg.) - Klyne & Prelog Convention (Dunitz, p241) - (Excl. Minor Disorder & Embedded Bond Angl. > 160. Deg.) ================================================================================ N(1B) Cd N(1A) C(2A) 101.09 N(1B) Cd N(1A) C(5A) -74.47 N(3B) Cd N(1A) C(2A) -18.35 N(3B) Cd N(1A) C(5A) 166.09 N(3A)e Cd N(1A) C(2A) -149.70 N(3A)e Cd N(1A) C(5A) 34.75 N(1A) Cd N(1B) C(2B) -21.37 N(1A) Cd N(1B) C(5B) 156.59 N(3B) Cd N(1B) C(2B) 98.43 N(3B) Cd N(1B) C(5B) -83.61 N(3A)e Cd N(1B) C(2B) -137.92 N(3A)e Cd N(1B) C(5B) 40.05 N(1A) Cd N(3B) C(4B) 9.21 N(1A) Cd N(3B) C(2B)b 174.15 N(1B) Cd N(3B) C(4B) -110.59 N(1B) Cd N(3B) C(2B)b 54.34 N(3A)e Cd N(3B) C(4B) 137.02 N(3A)e Cd N(3B) C(2B)b -58.04 N(1A) Cd N(3A)e C(2A)e -20.57 N(1A) Cd N(3A)e C(4A)e 153.33 N(1B) Cd N(3A)e C(2A)e 94.88 N(1B) Cd N(3A)e C(4A)e -91.23 N(3B) Cd N(3A)e C(2A)e -147.68 N(3B) Cd N(3A)e C(4A)e 26.22 Cd N(1A) C(2A) N(3A) -176.56 C(5A) N(1A) C(2A) N(3A) -0.02 Cd N(1A) C(5A) C(4A) 175.93 C(2A) N(1A) C(5A) C(4A) 0.00 Cd N(1B) C(2B) N(3B)a 178.05 C(5B) N(1B) C(2B) N(3B)a 0.00 Cd N(1B) C(5B) C(4B)a -178.56 C(2B) N(1B) C(5B) C(4B)a 0.00 C(4A) N(3A) C(2A) N(1A) 0.02 Cd_d N(3A) C(2A) N(1A) 174.29 C(2A) N(3A) C(4A) C(5A) 0.00 Cd_d N(3A) C(4A) C(5A) -175.44 Cd N(3B) C(4B) C(5B)b 165.80 C(2B)b N(3B) C(4B) C(5B)b -0.02 Cd N(3B) C(2B)b N(1B)b -168.76 C(4B) N(3B) C(2B)b N(1B)b 0.02 N(3A) C(4A) C(5A) N(1A) 0.00 N(3B) C(4B) C(5B)b N(1B)b 0.00 Cd N(1A) C(2A) H(2A) 3.44 C(5A) N(1A) C(2A) H(2A) 179.98 Cd N(1A) C(5A) H(5A) -4.06 C(2A) N(1A) C(5A) H(5A) -180.00 Cd N(1B) C(2B) H(2B) -1.95 C(5B) N(1B) C(2B) H(2B) -180.00 Cd N(1B) C(5B) H(5B) 1.45 C(2B) N(1B) C(5B) H(5B) -180.00 C(4A) N(3A) C(2A) H(2A) -180.00 Cd_d N(3A) C(2A) H(2A) -5.71 C(2A) N(3A) C(4A) H(4A) 179.98 Cd_d N(3A) C(4A) H(4A) 4.56 Cd N(3B) C(4B) H(4B) -14.19 C(2B)b N(3B) C(4B) H(4B) -179.98 Cd N(3B) C(2B)b H(2B)b 11.24 C(4B) N(3B) C(2B)b H(2B)b 179.98 N(3A) C(4A) C(5A) H(5A) 180.00 H(4A) C(4A) C(5A) N(1A) 180.00 H(4A) C(4A) C(5A) H(5A) 0.00 N(3B) C(4B) C(5B)b H(5B)b 180.00 H(4B) C(4B) C(5B)b N(1B)b 180.00 H(4B) C(4B) C(5B)b H(5B)b 0.00 ################################################################################