data_Bisacylurea_final
_audit_creation_date              2013-02-28
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
_chemical_formula_sum 
 'C18 H32 N4 O4' 
_chemical_formula_weight          368.47

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    6.092(3)
_cell_length_b                    7.325(4)
_cell_length_c                    12.473(6)
_cell_angle_alpha                 73.828(3)
_cell_angle_beta                  83.507(3)
_cell_angle_gamma                 87.597(2)
_cell_volume			  531.1(8)
_cell_formula_units_Z		  1
_cell_measurement_temperature	  293(2)

_exptl_crystal_density_diffrn	  1.151

_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


C1     C     0.01691(26)    0.29645(3)     0.00684(6)	  0.059(1)  Uiso   1.00
C2     C    -0.19929(17)    0.38442(21)    0.04634(5)	  0.059(1)  Uiso   1.00
C3     C    -0.14804(5)     0.55502(19)    0.08742(6)	  0.059(1)  Uiso   1.00
C4     C    -0.32990(41)    0.23718(37)    0.14530(9)	  0.059(1)  Uiso   1.00
N5     N    -0.42661(92)    0.10925(61)    0.10455(14)	  0.059(1)  Uiso   1.00
C6     C    -0.56324(43)   -0.03503(31)    0.16811(16)	  0.059(1)  Uiso   1.00
N7     N    -0.60766(118)  -0.05815(77)    0.28003(21)	  0.059(1)  Uiso   1.00
C8     C    -0.74564(65)   -0.20671(39)    0.35682(22)	  0.059(1)  Uiso   1.00
C9     C    -0.98564(76)   -0.18165(130)   0.32923(75)	  0.059(1)  Uiso   1.00
C10    C    -0.73652(148)  -0.19046(97)    0.47618(21)	  0.059(1)  Uiso   1.00
C11    C    -0.66110(159)  -0.40574(55)    0.35464(74)	  0.059(1)  Uiso   1.00
O12    O    -0.64159(93)   -0.13908(63)    0.12147(22)	  0.059(1)  Uiso   1.00
O13    O    -0.34144(91)    0.24130(67)    0.24238(11)	  0.059(1)  Uiso   1.00
H14    H    -0.39543(214)   0.12764(135)   0.02140(22)	  0.059(1)  Uiso   1.00
H15    H    -0.29980(7)     0.43576(28)   -0.02492(9)	  0.059(1)  Uiso   1.00
H16    H    -0.01455(40)    0.17205(4)    -0.02231(9)	  0.059(1)  Uiso   1.00
H17    H     0.11616(37)    0.24568(10)    0.07835(9)	  0.059(1)  Uiso   1.00
H18    H    -0.04878(12)    0.50793(14)    0.15930(3)	  0.059(1)  Uiso   1.00
H19    H    -0.30194(11)    0.61860(36)    0.11737(12)	  0.059(1)  Uiso   1.00
H20    H    -1.08790(96)   -0.28999(173)   0.39183(83)	  0.059(1)  Uiso   1.00
H21    H    -1.00472(152)  -0.19939(165)   0.24607(74)	  0.059(1)  Uiso   1.00
H22    H    -1.05217(111)  -0.04065(156)   0.33163(122)	  0.059(1)  Uiso   1.00
H23    H    -0.56736(182)  -0.21058(147)   0.50083(47)	  0.059(1)  Uiso   1.00
H24    H    -0.83995(299)  -0.30150(201)   0.53623(32)	  0.059(1)  Uiso   1.00
H25    H    -0.79876(220)  -0.05192(185)   0.48558(58)	  0.059(1)  Uiso   1.00
H26    H    -0.76200(398)  -0.51152(170)   0.41977(69)	  0.059(1)  Uiso   1.00
H27    H    -0.48765(346)  -0.42778(150)   0.37261(119)	  0.059(1)  Uiso   1.00
H28    H    -0.67393(387)  -0.43604(186)   0.27402(80)	  0.059(1)  Uiso   1.00
H29    H    -0.53893(320)   0.02783(221)   0.31741(35)	  0.059(1)  Uiso   1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

O12  C6       1.220(5)
O13  C4       1.214(3)
N5   C4       1.365(5)
N5   C6       1.377(5)
N7   C6       1.355(3)
N7   C8       1.456(6)
C1   C2       1.533(2)
C2   C3       1.532(2)
C2   C4       1.558(2)
C8   C9       1.532(7)
C8   C10      1.534(5)
C8   C11      1.532(6)
N5   H14      1.005(4)
N7   H29     1.011(16)
C1   H16    1.1020(11)
C1   H17      1.104(2)
C2   H15    1.1064(14)
C3   H18    1.1051(10)
C3   H19      1.103(2)
C9   H20     1.102(13)
C9   H21     1.099(13)
C9   H22     1.101(15)
C10  H23     1.100(14)
C10  H24     1.105(14)
C10  H25     1.102(16)
C11  H26     1.103(17)
C11  H27       1.10(2)
C11  H28     1.100(14)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C4   N5   C6     124.86(17)       
C6   N7   C8     125.2(5)       
C1   C2   C3     109.66(8)       
C1   C2   C4     110.71(13)       
C3   C2   C4     108.21(11)
O13  C4   N5     127.0(3)       
O13  C4   C2     123.7(3)
N5   C4   C2     109.32(14)       
O12  C6   N5     118.6(2)       
O12  C6   N7     121.6(4)
N5   C6   N7     119.7(3)       
N7   C8   C9     110.7(5)       
N7   C8   C10    108.0(4)
N7   C8   C11    111.9(5)       
C9   C8   C10    108.9(5)       
C9   C8   C11    109.8(6)
C10  C8   C11    107.5(5)
C4   N5   H14    115.3(7)       
C6   N5   H14    119.8(7)       
C6   N7   H29     120.5(7)
C8   N7   H29    114.3(5)       
C2   C1   H16    111.35(19)       
C2   C1   H17    108.97(11)
H16  C1   H17    106.95(11)       
C1   C2   H15    109.43(10)       
C3   C2   H15    108.07(16)       
C4   C2   H15    110.72(13)
C2   C3   H18    109.81(12)       
C2   C3   H19    110.55(14)       
H18  C3   H19    107.00(11)
C8   C9   H20    109.1(8)
C8   C9   H21    112.6(7)       
C8   C9   H22    111.5(7)       
H20  C9   H21    107.5(10)
H20  C9   H22    108.1(11)       
H21  C9   H22    107.9(12)       
C8   C10  H23    111.8(6)
C8   C10  H24    109.4(8)       
C8   C10  H25    112.1(6)       
H23  C10  H24    107.5(10)
H23  C10  H25    108.1(11)       
H24  C10  H25    107.7(11)       
C8   C11  H26    108.5(10)
C8   C11  H27    111.8(8)       
C8   C11  H28    113.1(10)       
H26  C11  H27    108.0(15)
H26  C11  H28    107.3(13)       
H27  C11  H28    107.9(16)
