#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000921.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_2000921
loop_
_publ_author_name
'Atkinson, A. M.'
'Rogers, D.'
_publ_section_title
;
 Structure of
 4-bromo-13α-methyl-13aαH-tetrahydropseudocoptisin
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               932
_journal_paper_doi               10.1107/S0108270191011666
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H18 Br N O4'
_chemical_formula_weight         416.271
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.215(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.259(2)
_cell_length_b                   4.876(2)
_cell_length_c                   28.326(2)
_cell_volume                     3468.2(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    3.4630
_exptl_crystal_density_diffrn    1.5944
_exptl_crystal_density_meas      1.59
_exptl_crystal_F_000             1696
_cod_data_source_file            ab0225.cif
_cod_data_source_block           ab0225a
_cod_original_cell_volume        3468.2
_cod_original_formula_sum        'C20 H18 Br1 N1 O4'
_cod_database_code               2000921
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br .03826(2) .05247(12) .10618(2)
C(1) .18689(12) -.4085(7) .05982(11)
C(2) .13796(12) -.4248(8) .03541(11)
C(3) .09509(13) -.2871(9) .04914(12)
C(4) .09984(13) -.1256(8) .08920(12)
C(4A) .14977(13) -.1024(7) .11596(11)
C(5) .15517(14) .0608(8) .16167(12)
C(6) .21187(13) .0862(7) .18465(11)
N(7) .24160(10) -.1661(6) .17888(5)
C(8) .29366(13) -.1695(7) .20646(10)
C(8A) .33396(12) .0239(7) .18893(11)
C(9) .37617(13) .1211(8) .22057(11)
C(10) .41180(13) .2938(8) .20364(12)
C(11) .40727(13) .3704(8) .15623(12)
C(12) .36682(13) .2801(8) .12471(11)
C(12A) .32874(12) .1007(7) .14112(10)
C(13) .28203(12) .0076(7) .10694(11)
C(13A) .24776(12) -.2138(7) .12830(10)
C(14) .19301(12) -.2419(7) .10074(11)
C(15) .29938(16) -.0867(10) .05917(12)
O(3) .45519(10) .4214(7) .22766(10)
O(4) .44758(10) .5492(7) .14852(10)
C(17) .4805(2) .5701(15) .19232(16)
O(1) .12238(8) -.5747(6) -.00536(8)
C(16) .06708(16) -.5327(15) -.01543(18)
O(2) .05044(9) -.3353(7) .01806(9)
H(13) .2601(12) .156(7) .1018(10)
H(13A) .2665(11) -.390(6) .1265(10)
H(51) .1345(13) -.012(8) .1817(12)
H(52) .1397(15) .259(9) .1555(13)
H(61) .2291(12) .253(7) .1731(11)
H(62) .2123(13) .117(7) .2182(12)
H(9) .3802(12) .067(7) .2502(10)
H(12) .3638(12) .336(7) .0937(11)
H(1) .2160(12) -.502(7) .0496(10)
H(151) .3193(16) .055(9) .0456(14)
H(152) .3217(18) -.259(11) .0616(16)
H(153) .2689(16) -.115(9) .0383(13)
H(81) .3072(12) -.355(7) .2049(10)
H(82) .2889(12) -.108(7) .2388(10)
H(171) .513(2) .479(12) .1873(17)
H(172) .486(2) .766(14) .202(2)
H(161) .060(2) -.469(13) -.0467(19)
H(162) .0478 -.7089 -.0125
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.352(4)
C(2) C(3) 1.366(5)
C(3) C(4) 1.376(5)
C(4) Br 1.887(4)
C(4) C(4A) 1.404(4)
C(4A) C(5) 1.514(5)
C(5) C(6) 1.513(5)
C(6) N(7) 1.460(5)
N(7) C(8) 1.455(4)
C(1) C(14) 1.410(5)
C(8) C(8A) 1.510(5)
C(8A) C(9) 1.399(4)
C(9) C(10) 1.358(5)
C(10) O(3) 1.375(5)
O(3) C(17) 1.440(6)
C(17) O(4) 1.420(5)
O(4) C(11) 1.376(5)
C(11) C(10) 1.387(5)
C(11) C(12) 1.356(5)
C(12) C(12A) 1.413(5)
C(3) O(2) 1.374(4)
C(12A) C(8A) 1.398(4)
C(12A) C(13) 1.515(4)
C(13) C(15) 1.537(5)
C(13) C(13A) 1.548(5)
C(13A) N(7) 1.476(4)
C(13A) C(14) 1.518(4)
C(14) C(4A) 1.394(5)
C(2) O(1) 1.387(4)
O(1) C(16) 1.410(5)
C(16) O(2) 1.445(7)
C(9) H(9) 0.87(3)
C(13) H(13) 0.90(3)
C(5) H(51) 0.89(4)
C(6) H(61) 1.00(3)
C(8) H(81) 0.97(3)
C(16) H(161) 0.94(5)
C(17) H(171) 0.97(5)
C(15) H(151) 0.96(4)
C(12) H(12) 0.92(3)
C(1) H(1) 0.94(3)
C(5) H(52) 1.05(4)
C(6) H(61) 0.96(3)
C(8) H(82) 0.98(3)
C(16) H(162) 0.995(7)
C(17) H(172) 1.00(7)
C(15) H(152) 1.01(5)
C(13A) H(13A) 0.99(3)
C(15) H(153) 0.93(4)
