data_aa_a
_audit_creation_method 'SHELXL-2018/3'
_audit_creation_date	2020-08-03
_audit_update_record	2020-08-03
_chemical_formula_sum	'C17 H11 N'
_chemical_formula_weight	229.270
_refine_ls_R_factor_all	0.066
_cell_length_a	 9.7299(19)
_cell_length_b	22.520(5)
_cell_length_c	 5.2706(11)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	1154.9(4)
_cell_formula_units_Z	4
_symmetry_int_tables_number	33
_symmetry_space_group_name_H-M	'P n a 21'
_symmetry_space_group_name_Hall	'P_2c_-2n'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
N	?	1.200
C	?	1.200
H	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
N1 N  0.9534(4)  0.3263(2)  0.8972(10)  1.000 4 a ? d Uani  0.0646(13)
C1 C  0.8917(4)  0.3585(2)  0.7115(11)  1.000 4 a ? d Uani  0.0538(13)
C2 C  0.9679(5)  0.4053(2)  0.6023(13)  1.000 4 a ? d Uani  0.0655(16)
H2 H  1.0561  0.4149  0.6682  1.000 4 a ? calc Uiso  0.07900
C3 C  0.9172(5)  0.4364(2)  0.4061(13)  1.000 4 a ? d Uani  0.0639(15)
H3 H  0.9731  0.4657  0.3278  1.000 4 a ? calc Uiso  0.07700
C4 C  0.7815(5)  0.4266(2)  0.3122(11)  1.000 4 a ? d Uani  0.0534(13)
C5 C  0.7340(6)  0.4601(2)  0.1013(11)  1.000 4 a ? d Uani  0.0608(14)
H5 H  0.7942  0.4876  0.0221  1.000 4 a ? calc Uiso  0.07300
C6 C  0.6055(6)  0.4535(2)  0.0111(11)  1.000 4 a ? d Uani  0.0599(13)
H6 H  0.5790  0.4735 -0.1398  1.000 4 a ? calc Uiso  0.07200
C8 C  0.3697(6)  0.4163(2)  0.0641(10)  1.000 4 a ? d Uani  0.0603(15)
H8 H  0.3430  0.4377 -0.0834  1.000 4 a ? calc Uiso  0.07200
C7 C  0.5094(5)  0.4170(2)  0.1395(11)  1.000 4 a ? d Uani  0.0532(12)
C9 C  0.2737(5)  0.3863(2)  0.1957(12)  1.000 4 a ? d Uani  0.0620(15)
H9 H  0.1810  0.3856  0.1394  1.000 4 a ? calc Uiso  0.07400
C10 C  0.3121(5)  0.3564(2)  0.4154(12)  1.000 4 a ? d Uani  0.0617(14)
H10 H  0.2441  0.3366  0.5130  1.000 4 a ? calc Uiso  0.07400
C11 C  0.4458(5)  0.3550(2)  0.4932(10)  1.000 4 a ? d Uani  0.0507(12)
H11 H  0.4684  0.3343  0.6446  1.000 4 a ? calc Uiso  0.06100
C12 C  0.5515(5)  0.3835(2)  0.3558(9)  1.000 4 a ? d Uani  0.0462(12)
C13 C  0.6958(4)  0.3842(2)  0.4283(9)  1.000 4 a ? d Uani  0.0441(11)
C14 C  0.7571(4)  0.3457(2)  0.6188(10)  1.000 4 a ? d Uani  0.0467(11)
C15 C  0.6993(5)  0.2927(2)  0.7098(11)  1.000 4 a ? d Uani  0.0568(13)
H15 H  0.6152  0.2787  0.6401  1.000 4 a ? calc Uiso  0.06800
C16 C  0.7626(5)  0.2609(2)  0.8979(12)  1.000 4 a ? d Uani  0.0641(15)
H16 H  0.7213  0.2260  0.9645  1.000 4 a ? calc Uiso  0.07700
C17 C  0.8877(5)  0.2805(2)  0.9887(12)  1.000 4 a ? d Uani  0.0666(15)
H17 H  0.9282  0.2595  1.1259  1.000 4 a ? calc Uiso  0.08000



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C17 . .  1.305(7) no
N1 C1 . .  1.358(7) no
C1 C2 . .  1.412(8) no
C1 C14 . .  1.427(6) no
C2 C3 . .  1.343(9) no
C2 H2 . .  0.9500 no
C3 C4 . .  1.427(7) no
C3 H3 . .  0.9500 no
C4 C13 . .  1.408(7) no
C4 C5 . .  1.420(8) no
C5 C6 . .  1.346(8) no
C5 H5 . .  0.9500 no
C6 C7 . .  1.417(7) no
C6 H6 . .  0.9500 no
C8 C9 . .  1.346(8) no
C8 C7 . .  1.417(7) no
C8 H8 . .  0.9500 no
C7 C12 . .  1.427(7) no
C9 C10 . .  1.391(9) no
C9 H9 . .  0.9500 no
C10 C11 . .  1.364(7) no
C10 H10 . .  0.9500 no
C11 C12 . .  1.411(7) no
C11 H11 . .  0.9500 no
C12 C13 . .  1.455(6) no
C13 C14 . .  1.455(6) no
C14 C15 . .  1.404(7) no
C15 C16 . .  1.369(7) no
C15 H15 . .  0.9500 no
C16 C17 . .  1.381(7) no
C16 H16 . .  0.9500 no
C17 H17 . .  0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 N1 C1 . . . 118.1(4) no
N1 C1 C2 . . . 117.4(5) no
N1 C1 C14 . . . 123.0(5) no
C2 C1 C14 . . . 119.6(5) no
C3 C2 C1 . . . 120.7(5) no
C3 C2 H2 . . . 119.70 no
C1 C2 H2 . . . 119.70 no
C2 C3 C4 . . . 121.8(5) no
C2 C3 H3 . . . 119.10 no
C4 C3 H3 . . . 119.10 no
C13 C4 C5 . . . 120.5(4) no
C13 C4 C3 . . . 120.1(5) no
C5 C4 C3 . . . 119.4(4) no
C6 C5 C4 . . . 121.4(5) no
C6 C5 H5 . . . 119.30 no
C4 C5 H5 . . . 119.30 no
C5 C6 C7 . . . 120.5(5) no
C5 C6 H6 . . . 119.70 no
C7 C6 H6 . . . 119.70 no
C9 C8 C7 . . . 121.8(5) no
C9 C8 H8 . . . 119.10 no
C7 C8 H8 . . . 119.10 no
C8 C7 C6 . . . 120.3(5) no
C8 C7 C12 . . . 119.6(5) no
C6 C7 C12 . . . 120.0(4) no
C8 C9 C10 . . . 119.1(5) no
C8 C9 H9 . . . 120.40 no
C10 C9 H9 . . . 120.40 no
C11 C10 C9 . . . 121.2(5) no
C11 C10 H10 . . . 119.40 no
C9 C10 H10 . . . 119.40 no
C10 C11 C12 . . . 122.0(5) no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C11 C12 C7 . . . 116.2(4) no
C11 C12 C13 . . . 125.0(4) no
C7 C12 C13 . . . 118.7(4) no
C4 C13 C12 . . . 117.8(4) no
C4 C13 C14 . . . 117.5(4) no
C12 C13 C14 . . . 124.7(4) no
C15 C14 C1 . . . 115.0(4) no
C15 C14 C13 . . . 125.4(4) no
C1 C14 C13 . . . 119.5(4) no
C16 C15 C14 . . . 120.8(5) no
C16 C15 H15 . . . 119.60 no
C14 C15 H15 . . . 119.60 no
C15 C16 C17 . . . 118.7(5) no
C15 C16 H16 . . . 120.70 no
C17 C16 H16 . . . 120.70 no
N1 C17 C16 . . . 123.9(5) no
N1 C17 H17 . . . 118.10 no
C16 C17 H17 . . . 118.10 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 N1 C1 C2 . . . . -175.7(5) no
C17 N1 C1 C14 . . . .  2.2(8) no
N1 C1 C2 C3 . . . . 175.5(5) no
C14 C1 C2 C3 . . . . -2.5(8) no
C1 C2 C3 C4 . . . .  4.6(8) no
C2 C3 C4 C13 . . . .  1.2(8) no
C2 C3 C4 C5 . . . . -178.8(5) no
C13 C4 C5 C6 . . . .  1.9(7) no
C3 C4 C5 C6 . . . . -178.1(5) no
C4 C5 C6 C7 . . . .  6.0(8) no
C9 C8 C7 C6 . . . . -174.0(5) no
C9 C8 C7 C12 . . . .  2.1(7) no
C5 C6 C7 C8 . . . . 171.6(5) no
C5 C6 C7 C12 . . . . -4.5(7) no
C7 C8 C9 C10 . . . .  1.7(7) no
C8 C9 C10 C11 . . . . -2.7(8) no
C9 C10 C11 C12 . . . . -0.2(7) no
C10 C11 C12 C7 . . . .  3.9(6) no
C10 C11 C12 C13 . . . . 179.5(4) no
C8 C7 C12 C11 . . . . -4.8(6) no
C6 C7 C12 C11 . . . . 171.3(4) no
C8 C7 C12 C13 . . . . 179.3(4) no
C6 C7 C12 C13 . . . . -4.5(6) no
C5 C4 C13 C12 . . . . -10.8(6) no
C3 C4 C13 C12 . . . . 169.2(4) no
C5 C4 C13 C14 . . . . 171.3(4) no
C3 C4 C13 C14 . . . . -8.7(6) no
C11 C12 C13 C4 . . . . -163.5(4) no
C7 C12 C13 C4 . . . . 11.9(6) no
C11 C12 C13 C14 . . . . 14.2(7) no
C7 C12 C13 C14 . . . . -170.3(4) no
N1 C1 C14 C15 . . . . -7.9(7) no
C2 C1 C14 C15 . . . . 169.9(5) no
N1 C1 C14 C13 . . . . 176.9(5) no
C2 C1 C14 C13 . . . . -5.3(7) no
C4 C13 C14 C15 . . . . -164.0(5) no
C12 C13 C14 C15 . . . . 18.3(7) no
C4 C13 C14 C1 . . . . 10.7(6) no
C12 C13 C14 C1 . . . . -167.1(4) no
C1 C14 C15 C16 . . . .  8.0(7) no
C13 C14 C15 C16 . . . . -177.1(5) no
C14 C15 C16 C17 . . . . -2.8(8) no
C1 N1 C17 C16 . . . .  3.9(9) no
C15 C16 C17 N1 . . . . -3.6(9) no
