#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012114.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_2012114
loop_
_publ_author_name
'Cambie, Richard C.'
'Rickard, Clifton E. F.'
'Rutledge, P. Stewart'
'Wellington, Keri D.'
_publ_section_title
;
 Hamigerin A and a Hamigerin D decomposition product
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              958
_journal_page_last               960
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H28 Br N O4'
_chemical_formula_sum            'C21 H28 Br N O4'
_chemical_formula_weight         438.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.09790(10)
_cell_length_b                   20.5473(2)
_cell_length_c                   10.74520(10)
_cell_measurement_temperature    203(2)
_cell_volume                     2135.60(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.363
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Br1 .86968(4) .109620(12) .35140(3) .06056(10) Uani d . 1 . . Br
N1 1.0478(3) .24379(11) .0200(2) .0421(5) Uani d . 1 . . N
H1A 1.062(3) .2473(14) -.045(3) .051 Uiso d . 1 . . H
O1 .98529(18) .16708(8) .15221(17) .0415(4) Uani d . 1 . . O
O2 .96619(19) .34623(8) .01116(16) .0412(4) Uani d . 1 . . O
O3 1.2698(2) .34602(12) .22643(19) .0640(6) Uani d . 1 . . O
O4 1.4452(3) .33072(16) .4019(2) .0907(9) Uani d . 1 . . O
H4 1.496(4) .313(2) .350(4) .109 Uiso d . 1 . . H
C1 .9611(3) .21611(11) .2297(2) .0342(6) Uani d . 1 . . C
C2 .9111(3) .19843(11) .3333(3) .0377(6) Uani d . 1 . . C
C3 .8911(3) .24468(12) .4192(3) .0419(6) Uani d . 1 . . C
C4 .9215(3) .30953(12) .3972(3) .0420(6) Uani d . 1 . . C
H4A .9127 .3410 .4579 .050 Uiso calc R 1 . . H
C4A .9637(3) .33023(11) .2915(2) .0350(6) Uani d . 1 . . C
C5 .9972(3) .40187(11) .2768(2) .0410(6) Uani d . 1 . . C
H5A 1.0116 .4084 .1903 .049 Uiso calc R 1 . . H
C6 .8842(3) .45091(12) .2927(3) .0493(7) Uani d . 1 . . C
H6A .8982 .4912 .2475 .059 Uiso calc R 1 . . H
C7 .9243(3) .46827(14) .4393(3) .0588(8) Uani d . 1 . . C
H7A .9159 .5153 .4507 .071 Uiso calc R 1 . . H
H7B .8633 .4458 .4816 .071 Uiso calc R 1 . . H
C8 1.0742(4) .44649(15) .4987(3) .0596(8) Uani d . 1 . . C
H8A 1.0782 .4100 .5583 .072 Uiso calc R 1 . . H
H8B 1.1296 .4824 .5472 .072 Uiso calc R 1 . . H
C9 1.1301(3) .42546(13) .3845(3) .0487(7) Uani d . 1 . . C
C10 1.2449(3) .37569(15) .4347(3) .0516(7) Uani d . 1 . . C
H10A 1.3136 .3954 .5087 .062 Uiso calc R 1 . . H
H10B 1.2047 .3387 .4687 .062 Uiso calc R 1 . . H
C11 1.0009(3) .29512(11) .0720(2) .0362(6) Uani d . 1 . . C
C12 1.3203(3) .34922(14) .3457(3) .0503(7) Uani d . 1 . . C
C12A .9803(3) .28155(11) .2028(2) .0330(5) Uani d . 1 . . C
C13 .7338(3) .43136(14) .2315(3) .0554(8) Uani d . 1 . . C
H13A .7192 .3884 .2670 .066 Uiso calc R 1 . . H
C14 .6986(4) .42522(16) .0847(3) .0682(9) Uani d . 1 . . C
H14A .7637 .3960 .0625 .102 Uiso calc R 1 . . H
H14B .7037 .4677 .0471 .102 Uiso calc R 1 . . H
H14C .6057 .4080 .0508 .102 Uiso calc R 1 . . H
C15 .6329(4) .48002(19) .2646(4) .0905(13) Uani d . 1 . . C
H15A .5387 .4681 .2181 .136 Uiso calc R 1 . . H
H15B .6522 .5235 .2391 .136 Uiso calc R 1 . . H
H15C .6443 .4791 .3573 .136 Uiso calc R 1 . . H
C16 1.1906(4) .48575(15) .3321(3) .0718(10) Uani d . 1 . . C
H16A 1.2725 .5008 .3977 .108 Uiso calc R 1 . . H
H16B 1.1221 .5202 .3119 .108 Uiso calc R 1 . . H
H16C 1.2150 .4738 .2542 .108 Uiso calc R 1 . . H
C17 .8410(4) .22786(15) .5352(3) .0623(9) Uani d . 1 . . C
H17A .8758 .1853 .5681 .093 Uiso calc R 1 . . H
H17B .7407 .2273 .5092 .093 Uiso calc R 1 . . H
H17C .8743 .2602 .6028 .093 Uiso calc R 1 . . H
C18 1.0891(3) .18423(12) .0908(3) .0435(6) Uani d . 1 . . C
H18A 1.1787 .1908 .1578 .052 Uiso calc R 1 . . H
C19 1.1020(3) .12918(13) .0018(3) .0613(8) Uani d . 1 . . C
H19A 1.1301 .0898 .0524 .092 Uiso calc R 1 . . H
H19B 1.1707 .1403 -.0419 .092 Uiso calc R 1 . . H
H19C 1.0135 .1220 -.0623 .092 Uiso calc R 1 . . H
Br2 .47909(4) .012408(12) .27702(3) .06196(10) Uani d . 1 . . Br
N2 .8356(2) -.12704(10) .1259(2) .0414(5) Uani d . 1 . . N
H2A .906(3) -.1369(14) .105(3) .050 Uiso d . 1 . . H
O21 .6995(2) -.04923(8) .18604(17) .0434(4) Uani d . 1 . . O
O22 .83974(18) -.23090(8) .19543(17) .0422(4) Uani d . 1 . . O
O23 .6026(2) -.21710(14) -.0798(2) .0718(7) Uani d . 1 . . O
H23 .639(4) -.2019(19) -.128(4) .086 Uiso d . 1 . . H
O24 .4314(3) -.23139(15) -.2561(2) .0901(9) Uani d . 1 . . O
C21 .6138(3) -.09704(11) .2085(2) .0354(6) Uani d . 1 . . C
C22 .5018(3) -.07744(12) .2498(2) .0386(6) Uani d . 1 . . C
C23 .4072(3) -.12306(12) .2689(3) .0426(6) Uani d . 1 . . C
C24 .4316(3) -.18804(12) .2453(2) .0400(6) Uani d . 1 . . C
H24A .3668 -.2190 .2550 .048 Uiso calc R 1 . . H
C24A .5447(3) -.21029(11) .2085(2) .0347(6) Uani d . 1 . . C
C25 .5569(3) -.28223(11) .1757(2) .0355(6) Uani d . 1 . . C
H25A .6486 -.2894 .1619 .043 Uiso calc R 1 . . H
C26 .5388(3) -.33209(12) .2812(3) .0431(6) Uani d . 1 . . C
H26A .5881 -.3721 .2688 .052 Uiso calc R 1 . . H
C27 .3836(3) -.34970(14) .2416(3) .0553(8) Uani d . 1 . . C
H27A .3719 -.3969 .2465 .066 Uiso calc R 1 . . H
H27B .3381 -.3286 .3000 .066 Uiso calc R 1 . . H
C28 .3205(3) -.32609(15) .1029(3) .0572(8) Uani d . 1 . . C
H28A .2587 -.2891 .1014 .069 Uiso calc R 1 . . H
H28B .2672 -.3610 .0491 .069 Uiso calc R 1 . . H
C29 .4424(3) -.30528(13) .0507(3) .0446(6) Uani d . 1 . . C
C30 .3882(3) -.25396(15) -.0562(3) .0529(7) Uani d . 1 . . C
H30A .3021 -.2707 -.1154 .064 Uiso calc R 1 . . H
H30B .3643 -.2149 -.0148 .064 Uiso calc R 1 . . H
C31 .7773(3) -.17810(11) .1705(2) .0338(6) Uani d . 1 . . C
C32 .4791(3) -.23343(14) -.1363(3) .0477(7) Uani d . 1 . . C
C32A .6418(3) -.16350(11) .1943(2) .0333(5) Uani d . 1 . . C
C33 .6005(3) -.31241(13) .4228(3) .0479(7) Uani d . 1 . . C
H33A .5569 -.2711 .4376 .057 Uiso calc R 1 . . H
C34 .7554(3) -.30182(16) .4557(3) .0623(8) Uani d . 1 . . C
H34A .7745 -.2677 .4009 .093 Uiso calc R 1 . . H
H34B .7997 -.3418 .4410 .093 Uiso calc R 1 . . H
H34C .7911 -.2892 .5461 .093 Uiso calc R 1 . . H
C35 .5722(4) -.36446(16) .5160(3) .0712(10) Uani d . 1 . . C
H35A .4734 -.3719 .4957 .107 Uiso calc R 1 . . H
H35B .6073 -.3493 .6049 .107 Uiso calc R 1 . . H
H35C .6181 -.4047 .5058 .107 Uiso calc R 1 . . H
C36 .4957(3) -.36449(15) -.0084(3) .0593(8) Uani d . 1 . . C
H36A .4223 -.3812 -.0807 .089 Uiso calc R 1 . . H
H36B .5251 -.3981 .0572 .089 Uiso calc R 1 . . H
H36C .5734 -.3514 -.0388 .089 Uiso calc R 1 . . H
C37 .2820(4) -.10412(15) .3091(3) .0643(9) Uani d . 1 . . C
H37A .2221 -.1416 .3028 .096 Uiso calc R 1 . . H
H37B .2324 -.0699 .2525 .096 Uiso calc R 1 . . H
H37C .3105 -.0886 .3981 .096 Uiso calc R 1 . . H
C38 .7614(3) -.06752(11) .0866(3) .0415(6) Uani d . 1 . . C
H38A .6887 -.0740 .0033 .050 Uiso calc R 1 . . H
C39 .8582(4) -.01349(13) .0722(3) .0615(9) Uani d . 1 . . C
H39A .8989 -.0245 .0035 .092 Uiso calc R 1 . . H
H39B .9307 -.0082 .1533 .092 Uiso calc R 1 . . H
H39C .8067 .0268 .0507 .092 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 .0853(2) .03239(14) .0704(2) -.00629(15) .03257(17) .01026(13)
N1 .0500(14) .0407(12) .0404(13) -.0056(10) .0204(12) -.0045(10)
O1 .0454(11) .0303(9) .0524(11) -.0032(8) .0199(9) -.0048(8)
O2 .0478(12) .0407(10) .0360(10) -.0013(8) .0135(8) .0045(8)
O3 .0529(13) .0946(17) .0403(12) -.0041(12) .0065(10) -.0062(11)
O4 .076(2) .145(3) .0465(15) .0250(17) .0110(14) .0061(16)
C1 .0316(14) .0303(12) .0382(14) -.0014(10) .0063(12) -.0033(10)
C2 .0385(15) .0269(13) .0470(16) -.0039(11) .0112(13) .0069(11)
C3 .0438(16) .0401(14) .0444(15) .0039(12) .0168(13) .0100(12)
C4 .0526(17) .0332(13) .0430(16) .0034(12) .0180(14) -.0010(11)
C4A .0396(15) .0292(12) .0366(14) .0015(10) .0119(12) .0032(10)
C5 .0569(18) .0306(13) .0343(14) -.0070(12) .0111(13) -.0016(10)
C6 .074(2) .0265(13) .0454(16) .0017(13) .0141(15) .0001(11)
C7 .084(2) .0392(15) .0520(19) .0002(16) .0168(17) -.0107(13)
C8 .084(3) .0473(16) .0449(18) -.0071(16) .0144(17) -.0124(13)
C9 .064(2) .0419(15) .0372(15) -.0152(14) .0092(14) -.0035(11)
C10 .0547(19) .0616(18) .0354(15) -.0131(15) .0079(14) -.0016(13)
C11 .0356(15) .0348(13) .0378(15) -.0086(11) .0097(12) -.0041(11)
C12 .0494(19) .0577(18) .0380(17) -.0129(15) .0032(14) .0045(13)
C12A .0323(14) .0312(12) .0359(14) -.0043(10) .0104(11) .0008(10)
C13 .065(2) .0373(15) .0594(19) .0143(14) .0103(16) -.0019(13)
C14 .072(2) .066(2) .059(2) .0138(18) .0076(17) -.0087(16)
C15 .104(3) .082(2) .077(3) .051(2) .011(2) -.012(2)
C16 .089(3) .0552(18) .063(2) -.0346(18) .0091(19) -.0057(16)
C17 .089(3) .0514(17) .060(2) -.0002(17) .0427(19) .0097(14)
C18 .0415(16) .0376(14) .0538(17) -.0040(12) .0174(14) -.0057(12)
C19 .072(2) .0422(16) .079(2) -.0003(15) .0350(18) -.0146(14)
Br2 .0893(2) .03447(14) .0758(2) .01116(15) .04558(19) -.00452(14)
N2 .0424(14) .0394(12) .0468(13) .0005(10) .0201(11) -.0022(10)
O21 .0582(12) .0312(9) .0472(11) -.0027(8) .0257(9) -.0047(8)
O22 .0416(10) .0425(10) .0420(10) .0079(8) .0114(8) .0050(8)
O23 .0507(15) .120(2) .0416(13) -.0131(14) .0088(11) .0011(13)
O24 .0717(16) .150(3) .0408(14) -.0255(17) .0037(12) -.0069(14)
C21 .0464(16) .0304(12) .0292(13) .0016(11) .0104(12) .0008(10)
C22 .0535(17) .0279(13) .0353(14) .0082(12) .0141(13) .0011(10)
C23 .0535(17) .0413(14) .0385(15) .0098(13) .0218(13) .0020(11)
C24 .0453(16) .0371(14) .0411(15) -.0003(12) .0179(13) .0012(11)
C24A .0393(15) .0330(13) .0292(14) .0045(11) .0058(11) .0025(10)
C25 .0367(15) .0293(12) .0413(15) .0010(11) .0124(12) -.0028(10)
C26 .0488(16) .0299(13) .0522(17) -.0032(12) .0170(13) -.0006(11)
C27 .057(2) .0452(16) .067(2) -.0139(14) .0224(16) -.0011(14)
C28 .0450(17) .0610(19) .063(2) -.0122(15) .0121(15) -.0157(15)
C29 .0387(16) .0462(15) .0481(17) -.0019(12) .0111(13) -.0101(12)
C30 .0401(16) .069(2) .0450(17) .0083(15) .0044(13) -.0083(14)
C31 .0369(15) .0350(13) .0276(13) -.0023(11) .0063(11) -.0042(10)
C32 .0388(17) .0593(17) .0394(17) .0078(14) .0023(14) -.0090(13)
C32A .0422(15) .0325(12) .0254(12) .0033(11) .0102(11) -.0012(10)
C33 .0607(19) .0362(14) .0450(17) -.0004(13) .0123(14) .0090(12)
C34 .070(2) .0588(19) .0523(19) -.0062(16) .0079(16) .0135(15)
C35 .084(3) .063(2) .066(2) -.0059(18) .0218(19) .0229(17)
C36 .059(2) .0533(18) .062(2) .0003(15) .0112(16) -.0205(15)
C37 .072(2) .0515(18) .087(3) .0092(16) .052(2) .0056(16)
C38 .0549(17) .0348(13) .0393(15) -.0011(12) .0207(13) -.0035(11)
C39 .081(2) .0352(15) .084(2) -.0094(15) .048(2) -.0039(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C2 . 1.895(2) y
N1 C11 . 1.342(3) y
N1 C18 . 1.438(3) y
O1 C1 . 1.373(3) y
O1 C18 . 1.434(3) y
O2 C11 . 1.233(3) y
O3 C12 . 1.238(3) y
O4 C12 . 1.289(4) y
C1 C2 . 1.396(3) ?
C1 C12A . 1.401(3) ?
C2 C3 . 1.380(4) ?
C3 C4 . 1.403(3) ?
C3 C17 . 1.514(4) ?
C4 C4A . 1.390(3) ?
C4A C12A . 1.425(3) ?
C4A C5 . 1.529(3) y
C5 C6 . 1.568(4) y
C5 C9 . 1.576(4) y
C6 C13 . 1.525(4) y
C6 C7 . 1.551(4) y
C7 C8 . 1.531(4) y
C8 C9 . 1.553(4) y
C9 C10 . 1.523(4) y
C9 C16 . 1.556(4) y
C10 C12 . 1.487(4) y
C11 C12A . 1.504(3) y
C13 C14 . 1.519(4) ?
C13 C15 . 1.540(4) ?
C18 C19 . 1.511(4) ?
Br2 C22 . 1.894(2) y
N2 C31 . 1.356(3) y
N2 C38 . 1.433(3) y
O21 C21 . 1.376(3) y
O21 C38 . 1.434(3) y
O22 C31 . 1.245(3) y
O23 C32 . 1.265(4) y
O24 C32 . 1.239(3) y
C21 C22 . 1.387(3) ?
C21 C32A . 1.412(3) ?
C22 C23 . 1.395(4) ?
C23 C24 . 1.394(3) ?
C23 C37 . 1.501(4) ?
C24 C24A . 1.389(3) ?
C24A C32A . 1.413(3) ?
C24A C25 . 1.533(3) y
C25 C29 . 1.573(4) y
C25 C26 . 1.576(3) y
C26 C33 . 1.524(4) y
C26 C27 . 1.545(4) y
C27 C28 . 1.522(4) y
C28 C29 . 1.551(4) y
C29 C30 . 1.540(4) y
C29 C36 . 1.540(4) y
C30 C32 . 1.489(4) y
C31 C32A . 1.493(3) y
C33 C34 . 1.517(4) ?
C33 C35 . 1.547(4) ?
C38 C39 . 1.516(4) ?