#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006060
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	506
_journal_page_last 	508
_publ_section_title
;
Antazoline
;
_chemical_formula_moiety 	'C17 H19 N3'
_chemical_formula_sum 	'C17 H19 N3'
_chemical_formula_structural 	'C17 H19 N3'
_chemical_formula_analytical 	'C17 H19 N3'
_chemical_formula_weight 	265.36
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '1/2+x,1/2-y,   -z'
 '   -x,1/2+y,1/2-z'
 '1/2-x,   -y,1/2+z'
 '   -x,   -y,   -z'
 '1/2-x,1/2+y,   +z'
 '   +x,1/2-y,1/2+z'
 '1/2+x,   +y,1/2-z'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	19.670(6)
_cell_length_b 	15.904(3)
_cell_length_c 	9.485(6)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	2967(2)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.188
_cell_measurement_temperature 	295(1)
_refine_ls_R_factor_obs 	0.0493
_refine_ls_wR_factor_obs 	0.1289
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N1 1 0.23120(15) 0.3617(2) 0.2191(3) 0.0502(9)
 N2 1 0.14179(16) 0.2179(2) 0.1661(3) 0.0563(9)
 N3 1 0.14115(16) 0.1867(2) 0.3976(3) 0.0630(10)
 H3 1 0.1556(2) 0.1900(2) 0.4930(3) 0.089(3)
 C1 1 0.19986(12) 0.4407(2) 0.2319(3) 0.0446(10)
 C2 1 0.14205(13) 0.4492(2) 0.3150(3) 0.0580(11)
 H2 1 0.1239(2) 0.4017(2) 0.3627(4) 0.089(3)
 C3 1 0.11078(12) 0.5272(2) 0.3283(3) 0.0738(13)
 H3A 1 0.0713(2) 0.5329(3) 0.3851(4) 0.089(3)
 C4 1 0.13732(17) 0.5967(2) 0.2586(3) 0.0834(16)
 H4 1 0.1160(2) 0.6499(2) 0.2677(5) 0.089(3)
 C5 1 0.19513(17) 0.5882(2) 0.1755(3) 0.0801(15)
 H5 1 0.2133(2) 0.6357(2) 0.1278(4) 0.089(3)
 C6 1 0.22640(12) 0.5102(2) 0.1622(3) 0.0630(12)
 H6 1 0.26591(15) 0.5044(3) 0.1054(4) 0.089(3)
 C7 1 0.28630(17) 0.3452(3) 0.1213(4) 0.0537(11)
 H7A 1 0.2831(2) 0.3839(3) 0.0453(4) 0.089(3)
 H7B 1 0.2806(2) 0.2903(3) 0.0837(4) 0.089(3)
 C8 1 0.35751(10) 0.3517(2) 0.1856(3) 0.0492(10)
 C9 1 0.36855(11) 0.3908(2) 0.3146(3) 0.0583(11)
 H9 1 0.33162(15) 0.4157(2) 0.3639(4) 0.089(3)
 C10 1 0.43363(14) 0.3936(2) 0.3715(3) 0.0700(13)
 H10 1 0.4412(2) 0.4203(3) 0.4597(3) 0.089(3)
 C11 1 0.48767(10) 0.3572(2) 0.2994(3) 0.0806(16)
 H11 1 0.53215(11) 0.3591(3) 0.3383(5) 0.089(3)
 C12 1 0.47662(12) 0.3181(2) 0.1704(3) 0.0867(17)
 H12 1 0.5136(2) 0.2932(3) 0.1211(4) 0.089(3)
 C13 1 0.41154(14) 0.3153(2) 0.1135(2) 0.0684(13)
 H13 1 0.4040(2) 0.2886(3) 0.0253(3) 0.089(3)
 C14 1 0.21887(18) 0.2979(2) 0.3244(4) 0.0513(10)
 H14A 1 0.2069(2) 0.3250(2) 0.4100(4) 0.089(3)
 H14B 1 0.2602(2) 0.2685(2) 0.3405(4) 0.089(3)
 C15 1 0.16465(17) 0.2345(2) 0.2903(4) 0.0410(9)
 C16 1 0.0941(2) 0.1473(3) 0.1840(4) 0.0717(13)
 H16A 1 0.1099(2) 0.0991(3) 0.1350(4) 0.089(3)
 H16B 1 0.0505(2) 0.1618(3) 0.1484(4) 0.089(3)
 C17 1 0.0904(2) 0.1299(3) 0.3429(4) 0.0728(14)
 H17A 1 0.0466(2) 0.1425(3) 0.3796(4) 0.089(3)
 H17B 1 0.1013(2) 0.0731(3) 0.3637(4) 0.089(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 N1 C1 . 1.405(4)
 N1 C14 . 1.444(4)
 N1 C7 . 1.451(4)
 N2 C15 . 1.288(4)
 N2 C16 . 1.473(5)
 N3 C15 . 1.351(4)
 N3 C17 . 1.443(5)
 C1 C2 . 1.39
 C1 C6 . 1.39
 C2 C3 . 1.39
 C3 C4 . 1.39
 C4 C5 . 1.39
 C5 C6 . 1.39
 C7 C8 . 1.531(4)
 C8 C9 . 1.39
 C8 C13 . 1.39
 C9 C10 . 1.39
 C10 C11 . 1.39
 C11 C12 . 1.39
 C12 C13 . 1.39
 C14 C15 . 1.502(5)
 C16 C17 . 1.535(6)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 N1 0.043(2) -0.002(2) 0.0061(15) 0.062(2) 0.013(2) 0.046(2)
 N2 0.062(2) -0.015(2) 0.005(2) 0.072(2) 0.001(2) 0.036(2)
 N3 0.078(2) -0.025(2) -0.001(2) 0.074(2) 0.007(2) 0.037(2)
 C1 0.042(2) -0.008(2) -0.007(2) 0.055(3) 0.007(2) 0.037(2)
 C2 0.057(2) -0.010(2) 0.004(2) 0.060(3) -0.004(2) 0.056(3)
 C3 0.075(3) 0.003(3) 0.005(3) 0.080(3) -0.011(3) 0.067(3)
 C4 0.116(4) 0.018(3) -0.016(3) 0.067(3) -0.009(3) 0.068(3)
 C5 0.116(4) -0.009(3) -0.003(3) 0.069(4) 0.010(3) 0.056(3)
 C6 0.072(3) -0.012(3) 0.001(2) 0.065(3) 0.010(2) 0.052(3)
 C7 0.051(2) -0.006(2) 0.006(2) 0.065(3) -0.001(2) 0.045(2)
 C8 0.044(2) -0.002(2) 0.007(2) 0.055(2) 0.009(2) 0.049(2)
 C9 0.051(2) -0.001(2) -0.005(2) 0.068(3) -0.004(2) 0.057(3)
 C10 0.055(3) -0.012(2) -0.014(3) 0.086(4) 0.009(3) 0.069(3)
 C11 0.045(3) -0.003(3) -0.003(3) 0.117(4) 0.033(3) 0.080(4)
 C12 0.050(3) 0.025(3) 0.019(3) 0.130(5) 0.028(4) 0.080(3)
 C13 0.068(3) 0.014(3) 0.014(2) 0.081(3) 0.009(2) 0.056(2)
 C14 0.048(2) -0.004(2) -0.006(2) 0.060(3) 0.012(2) 0.046(2)
 C15 0.043(2) 0.003(2) 0.008(2) 0.047(2) 0.003(2) 0.033(2)
 C16 0.082(3) -0.026(3) 0.006(2) 0.083(3) -0.009(2) 0.050(3)
 C17 0.086(3) -0.023(3) 0.009(3) 0.073(3) -0.001(2) 0.059(3)
_cod_database_code 2006060