data_Bisamide_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 H30 N2 O2' 
_chemical_formula_weight          282.41

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                    14.183(3)
_cell_length_b                    6.159(1)
_cell_length_c                    9.889(2)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  98.383(1)
_cell_angle_gamma                 90.0000
_cell_volume			  854.6(3)
_cell_formula_units_Z		  2
_cell_measurement_temperature	  293(2)

_exptl_crystal_density_diffrn	  1.097

_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    0.50577(12)   0.19376(3)   0.41426(5)   0.0797(1)  Uiso   1.00
C2     C    0.58368(9)    0.14799(26)  0.53546(8)   0.0797(1)  Uiso   1.00
C3     C    0.59057(6)   -0.09726(27)  0.56357(4)   0.0797(1)  Uiso   1.00
N4     N    0.67426(14)   0.23884(52)  0.51237(15)  0.0797(1)  Uiso   1.00
C5     C    0.72966(7)    0.35291(22)  0.60806(21)  0.0797(1)  Uiso   1.00
C6     C    0.82657(7)    0.42574(31)  0.56582(26)  0.0797(1)  Uiso   1.00
C7     C    0.89071(14)   0.22640(50)  0.55630(54)  0.0797(1)  Uiso   1.00
C8     C    0.81307(18)   0.55352(64)  0.43090(33)  0.0797(1)  Uiso   1.00
C9     C    0.87539(19)   0.57845(69)  0.67745(34)  0.0797(1)  Uiso   1.00
O10    O    0.70616(11)   0.39054(58)  0.71957(29)  0.0797(1)  Uiso   1.00
H11    H    0.56165(13)   0.22819(21)  0.62553(8)   0.0797(1)  Uiso   1.00
H12    H    0.49844(22)   0.37023(4)   0.39653(9)   0.0797(1)  Uiso   1.00
H13    H    0.52694(10)   0.12251(9)   0.32086(5)   0.0797(1)  Uiso   1.00
H14    H    0.64450(9)   -0.13085(46)  0.65332(6)   0.0797(1)  Uiso   1.00
H15    H    0.61523(10)  -0.17969(34)  0.47594(5)   0.0797(1)  Uiso   1.00
H16    H    0.69459(25)   0.20759(106) 0.42071(24)  0.0797(1)  Uiso   1.00
H17    H    0.95938(12)   0.27997(73)  0.52823(57)  0.0797(1)  Uiso   1.00
H18    H    0.85887(25)   0.10990(52)  0.47837(67)  0.0797(1)  Uiso   1.00
H19    H    0.90519(19)   0.14065(72)  0.65491(67)  0.0797(1)  Uiso   1.00
H20    H    0.78019(20)   0.45670(101) 0.34304(25)  0.0797(1)  Uiso   1.00
H21    H    0.88367(23)   0.60610(75)  0.40936(36)  0.0797(1)  Uiso   1.00
H22    H    0.76934(27)   0.69991(64)  0.43792(56)  0.0797(1)  Uiso   1.00
H23    H    0.94408(22)   0.63293(84)  0.64953(38)  0.0797(1)  Uiso   1.00
H24    H    0.89042(20)   0.49807(107) 0.77764(29)  0.0797(1)  Uiso   1.00
H25    H    0.83188(31)   0.72418(60)  0.68732(56)  0.0797(1)  Uiso   1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

C1	C2	1.5332(12)
C1	H12	1.1035(5)
C1	H13	1.1030(11)
C2	C3	1.537(3)
C2	N4	1.449(3)
C2	H11	1.1028(16)
C3	H14	1.1035(13)
C3	H15	1.1042(15)
N4	C5	1.338(3)
N4	H16	1.009(3)
C5	C6	1.5598(18)
C5	O10	1.220(3)
C6	C7	1.539(3)
C6	C8	1.537(4)
C6	C9	1.537(4)
C7	H17	1.102(4)
C7	H18	1.100(7)
C7	H19	1.101(8)
C8	H20	1.100(5)
C8	H21	1.103(4)
C8	H22	1.103(5)
C9	H23	1.103(4)
C9	H24	1.100(5)
C9	H25	1.101(6)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C2   N4   C5     122.26(14)
C2   N4   H16    116.4(3)
N4   C2   C1     111.12(11)
N4   C2   C3     111.92(15)
C1   C2   C3     109.98(10)
O10  C5   N4     121.98(16)
O10  C5   C6     123.75(19)
N4   C5   C6     114.25(17)
C5   C6   C7     109.81(16)
C5   C6   C8     112.14(16)
C5   C6   C9     107.8(2)
C7   C6   C8     110.8(3)
C7   C6   C9     108.9(2)
C8   C6   C9     107.2(2)
C2   N4   H16    116.4(3)
C5   N4   H16    121.4(3)
C2   C1   H12    110.25(14)
C2   C1   H13    109.17(13)
H12  C1   H13    106.85(9)
N4   C2   H11    108.45(17)
C1   C2   H11    106.99(14)
C3   C2   H11    108.20(11)
C2   C3   H14    110.4(2)
C2   C3   H15    109.21(12)
H14  C3   H15    106.46(15)
C6   C7   H17    109.2(3)
C6   C7   H18    112.2(3)
C6   C7   H19    111.3(4)
H17  C7   H18    107.8(5)
H17  C7   H19    108.0(4)
H18  C7   H19    108.2(5)
C6   C8   H20    113.2(4)
C6   C8   H21    108.4(3)
C6   C8   H22    111.4(4)
H20  C8   H21    107.4(4)
H20  C8   H22    108.4(4)
H21  C8   H22    107.9(4)
C6   C9   H23    109.1(3)
C6   C9   H24    112.3(5)
C6   C9   H25    111.3(3)
H23  C9   H24    107.5(4)
H23  C9   H25    107.5(5)
H24  C9   H25    109.0(5)

