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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001678
loop_
_publ_author_name
'Katrusiak, A.'
_publ_section_title
;
 Structure of 15-phenyl-14-dehydrosparteine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              900
_journal_page_last               902
_journal_paper_doi               10.1107/S0108270192012708
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H28 N2'
_chemical_formula_weight         308.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9590(10)
_cell_length_b                   14.1370(10)
_cell_length_c                   13.9340(10)
_cell_volume                     1764.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.480
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             672
_cod_data_source_file            hu1008.cif
_cod_data_source_block           hu1008_structure_1_of_1
_cod_database_code               2001678
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .1200(3) .8446(2) .4600(2) .063
C(2) .0847(5) .7448(3) .4822(4) .091
C(3) .1178(6) .6813(3) .3972(4) .111
C(4) .0327(5) .7137(3) .3089(4) .109
C(5) .0654(4) .8184(3) .2905(3) .082
C(6) .0301(3) .8784(2) .3785(3) .063
C(7) .0531(3) .9843(2) .3616(2) .061
C(8) .0067(3) 1.0378(3) .4519(3) .070
C(9) .1141(3) 1.0073(3) .5304(2) .067
C(10) .0954(4) .9014(3) .5464(3) .073
C(11) .2745(3) 1.0357(2) .5066(2) .062
C(12) .3040(4) 1.1422(3) .5160(3) .077
C(13) .4717(4) 1.1596(3) .5070(3) .085
C(14) .5422(4) 1.0943(3) .4327(3) .072
C(15) .4678(3) 1.0271(2) .3864(2) .055
N(16) .3202(2) 1.0016(2) .4116(2) .052
C(17) .2109(3) 1.0150(3) .3338(2) .060
C(18) .5382(3) .9676(2) .3115(2) .055
C(19) .6461(3) 1.0033(3) .2495(2) .063
C(20) .7140(3) .9463(3) .1818(3) .074
C(21) .6740(4) .8525(3) .1745(3) .081
C(22) .5648(4) .8155(3) .2346(3) .075
C(23) .4973(3) .8730(2) .3031(2) .063
H(21) .1520(10) .723 .543 ?
H(22) -.0320(10) .740 .501 ?
H(31) .2370(10) .684 .383 ?
H(32) .0860(10) .610 .415 ?
H(41) .0680(10) .673 .248 ?
H(42) -.0850(10) .705 .321 ?
H(51) -.0020(10) .843 .232 ?
H(52) .1820(10) .827 .273 ?
H(6) -.087 .871 .395 ?
H(7) -.015 1.001 .301 ?
H(81) -.106 1.020 .472 ?
H(82) .015 1.114 .441 ?
H(9) .089 1.044 .597 ?
H(101) -.016 .889 .572 ?
H(102) .175 .880 .601 ?
H(11) .343 1.002 .561 ?
H(121) .266 1.167 .586 ?
H(122) .246 1.180 .460 ?
H(131) .524 1.148 .576 ?
H(132) .490 1.233 .486 ?
H(14) .655 1.122 .430 ?
H(171) .209 1.089 .315 ?
H(172) .247 .974 .273 ?
H(19) .678 1.077 .255 ?
H(20) .799 .976 .135 ?
H(21') .728 .808 .123 ?
H(22') .533 .743 .229 ?
H(23) .413 .845 .350 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(10) N(1) C(6) 112.0(3)
C(10) N(1) C(2) 108.6(3)
C(2) N(1) C(6) 110.7(3)
N(1) C(2) C(3) 111.1(4)
C(2) C(3) C(4) 110.8(4)
C(3) C(4) C(5) 109.4(4)
C(4) C(5) C(6) 111.3(4)
C(5) C(6) N(1) 109.1(3)
C(5) C(6) C(7) 113.2(3)
N(1) C(6) C(7) 111.2(3)
C(6) C(7) C(8) 108.8(3)
C(6) C(7) C(17) 116.2(3)
C(8) C(7) C(17) 108.6(3)
C(7) C(8) C(9) 106.3(3)
C(7) C(17) N(16) 113.1(3)
C(17) N(16) C(11) 115.9(2)
C(17) N(16) C(15) 114.0(2)
C(11) N(16) C(15) 113.6(3)
N(16) C(15) C(18) 115.3(3)
N(16) C(15) C(14) 122.1(3)
C(14) C(15) C(18) 122.4(3)
C(15) C(18) C(19) 121.7(3)
C(15) C(18) C(23) 119.6(3)
C(19) C(18) C(23) 118.7(3)
C(18) C(19) C(20) 121.1(3)
C(19) C(20) C(21) 119.8(4)
C(20) C(21) C(22) 120.1(4)
C(21) C(22) C(23) 120.0(4)
C(22) C(23) C(18) 120.3(3)
C(15) C(14) C(13) 123.8(3)
C(14) C(13) C(12) 111.5(3)
C(13) C(12) C(11) 108.8(3)
C(12) C(11) N(16) 110.6(3)
C(12) C(11) C(9) 113.7(3)
N(16) C(11) C(9) 111.8(3)
C(11) C(9) C(8) 111.4(3)
C(11) C(9) C(10) 113.2(3)
C(8) C(9) C(10) 108.4(3)
C(9) C(10) N(1) 113.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.478(5)
C(2) C(3) 1.517(6)
C(3) C(4) 1.519(6)
C(4) C(5) 1.530(6)
C(5) C(6) 1.524(5)
C(6) N(1) 1.472(4)
C(6) C(7) 1.529(4)
C(7) C(8) 1.525(5)
C(8) C(9) 1.519(4)
C(7) C(17) 1.530(5)
C(17) N(16) 1.473(4)
N(16) C(11) 1.468(4)
N(16) C(15) 1.415(4)
C(15) C(18) 1.482(4)
C(18) C(19) 1.392(4)
C(19) C(20) 1.382(5)
C(20) C(21) 1.377(5)
C(21) C(22) 1.389(5)
C(22) C(23) 1.392(4)
C(23) C(18) 1.391(4)
C(15) C(14) 1.327(4)
C(14) C(13) 1.524(5)
C(13) C(12) 1.527(5)
C(12) C(11) 1.534(4)
C(11) C(9) 1.529(5)
C(9) C(10) 1.523(5)
C(10) N(1) 1.463(4)
