data_Bisurea_final
_audit_creation_date              2013-03-04
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/C'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
_chemical_formula_sum 
 'C16 H32 N4 O2' 
_chemical_formula_weight          312.45

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z+1/2
  -x,-y,-z
  x,-y+1/2,z+1/2
_cell_length_a                    15.435(7)
_cell_length_b                    6.762(3)
_cell_length_c                    8.883(4)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  96.343(2)
_cell_angle_gamma                 90.0000
_cell_volume			  921.4(12)
_cell_formula_units_Z		  2
_cell_measurement_temperature	  293(2)

_exptl_crystal_density_diffrn	  1.125

_diffrn_ambient_temperature	  293(2)
_diffrn_radiation_wavelength	  1.54056
_diffrn_radiation_type		  CuK\a1
_diffrn_measurement_device_type   'STOE StadiP'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy

N1     N     0.33255(5)   0.85698(8)   0.87198(18)	0.08139(1)  Uiso   1.00
C2     C     0.28296(2)   0.69620(8)   0.89656(5)	0.08139(1)  Uiso   1.00
N3     N     0.22308(7)   0.65145(16)  0.77796(11)	0.08139(1)  Uiso   1.00
O4     O     0.29108(14)  0.60435(42)  1.01574(11)	0.08139(1)  Uiso   1.00
C5     C     0.16239(13)  0.48673(26)  0.77166(12)	0.08139(1)  Uiso   1.00
C6     C     0.20908(27)  0.28646(16)  0.78405(74)	0.08139(1)  Uiso   1.00
C7     C     0.10670(31)  0.49634(61)  0.61795(32)	0.08139(1)  Uiso   1.00
C8     C     0.10089(29)  0.50681(81)  0.89536(47)	0.08139(1)  Uiso   1.00
H9     H     0.33189(15)  0.90732(40)  0.76475(25)	0.08139(1)  Uiso   1.00
H10    H     0.22852(18)  0.71248(51)  0.67556(18)	0.08139(1)  Uiso   1.00
H11    H     0.16008(36)  0.16747(26)  0.76755(75)	0.08139(1)  Uiso   1.00
H12    H     0.24612(34)  0.26435(45)  0.89571(95)	0.08139(1)  Uiso   1.00
H13    H     0.25423(35)  0.26946(46)  0.69721(106)	0.08139(1)  Uiso   1.00
H14    H     0.05948(36)  0.37338(71)  0.60951(39)	0.08139(1)  Uiso   1.00
H15    H     0.14653(50)  0.48295(94)  0.52285(12)	0.08139(1)  Uiso   1.00
H16    H     0.06968(28)  0.63565(71)  0.60411(80)	0.08139(1)  Uiso   1.00
H17    H     0.06568(29)  0.64872(91)  0.88611(96)	0.08139(1)  Uiso   1.00
H18    H     0.13503(50)  0.49560(112) 1.01054(30)	0.08139(1)  Uiso   1.00
H19    H     0.05227(31)  0.38678(95)  0.88166(54)	0.08139(1)  Uiso   1.00
C20    C     0.41192(1)   0.90583(6)   0.96777(7)	0.08139(1)  Uiso   1.00
C21    C     0.49294(4)   0.81845(26)  0.90735(30)	0.08139(1)  Uiso   1.00
C22    C     0.42305(3)   1.12993(11)  0.99114(42)	0.08139(1)  Uiso   1.00
H23    H     0.40631(12)  0.84116(40)  1.08068(1)	0.08139(1)  Uiso   1.00
H24    H     0.48663(1)   0.65629(28)  0.89590(55)	0.08139(1)  Uiso   1.00
H25    H     0.49758(15)  0.87705(61)  0.79245(23)	0.08139(1)  Uiso   1.00
H26    H     0.42372(14)  1.20316(22)  0.88021(52)	0.08139(1)  Uiso   1.00
H27    H     0.36669(1)   1.19088(36)  1.04197(67)	0.08139(1)  Uiso   1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

O4   C2     1.2217(18)     
N1   C2     1.3611(10)     
N1   C20    1.4504(14)     
N3   C2     1.3567(13)
N3   C5     1.453(2)     
C5   C6     1.532(3)     
C5   C7     1.532(4)     
C5   C8     1.536(5)
C20  C22    1.5365(12)     
C20  C21    1.532(1)
N1   H9     1.010(3)     
N3   H10    1.011(2)     
C6   H11    1.103(6)     
C6   H12    1.098(10)
C6   H13    1.101(9)     
C7   H14    1.102(7)     
C7   H15    1.102(6)     
C7   H16    1.102(6)
C8   H17    1.101(8)     
C8   H18    1.100(6)     
C8   H19    1.103(8)     
C20  H23    1.1062(14)
C21  H25    1.105(3)     
C21  H24    1.104(3)
C22  H26    1.104(5)     
C22  H27    1.104(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C2   N1   C20    122.78(10)       
C2   N3   C5     125.60(9)       
O4   C2   N1     122.63(13)
O4   C2   N3     123.74(12)       
N1   C2   N3     113.61(8)       
N3   C5   C6     112.3(2)
N3   C5   C7     107.33(19)       
N3   C5   C8     110.6(2)       
C6   C5   C7     108.4(3)
C6   C5   C8     110.5(3)       
C7   C5   C8     107.7(3)
N1   C20  C21    112.09(10)
N1   C20  C22    112.23(8)
C21  C20  C22    110.11(9)       
C2   N1   H9     118.23(18)       
C20  N1   H9     113.34(15)       
C2   N3   H10    119.38(18)
C5   N3   H10    113.32(19)       
C5   C6   H11    109.0(4)       
C5   C6   H12    112.3(4)
C5   C6   H13    111.7(4)       
H11  C6   H12    107.6(5)       
H11  C6   H13    108.0(6)
H12  C6   H13    108.2(6)       
C5   C7   H14    109.3(3)       
C5   C7   H15    112.0(5)
C5   C7   H16    111.7(4)       
H14  C7   H15    107.8(5)       
H14  C7   H16    107.9(5)
H15  C7   H16    108.0(5)       
C5   C8   H17    111.2(5)       
C5   C8   H18    112.9(5)
C5   C8   H19    108.8(4)       
H17  C8   H18    108.1(7)       
H17  C8   H19    108.0(6)
H18  C8   H19    107.6(6)
N1   C20  H23    107.24(11)
C21  C20  H23    108.28(15)
C22  C20  H23    106.63(19)
C20  C21  H24    110.36(12)       
C20  C21  H25    108.9(2)
C20  C22  H26    109.5(2)       
C20  C22  H27    110.01(15)     
H24  C21  H25    106.5(4)       
H26  C22  H27    106.5(3)
