#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011254.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_2011254
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e363
_journal_page_last  e364
_publ_section_title
;
A steroidal phenyl-dihydro-1,3-oxazine derivative
;
loop_
_publ_author_name
  'Hewitt, Manuel'
  'Schneider, Thomas R.'
  "Szemer\'edi, Zsuzsanna"
  'Hajnal, Andrea'
  'W\"olfling, Janos'
  'Schneider, Gyula'
_chemical_formula_sum  'C31 H41 N O3'
_chemical_formula_weight  475.65
_chemical_melting_point  '183-186'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.438(2)
_cell_length_b  8.529(2)
_cell_length_c  16.503(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.38(3)
_cell_angle_gamma  90.00
_cell_volume  1314.3(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.202
_diffrn_ambient_temperature  133(2)
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
  C70  .7192(3)  .4472(3)  .08344(15)  .0286(6) Uiso d . 1 . . C
  O20  .59838(17)  .4167(2)  .11841(10)  .0258(4) Uani d . 1 . . O
  N  .7778(2)  .3579(3)  .03618(13)  .0339(6) Uani d . 1 . . N
  C56  .8996(3)  .6564(4)  .07191(16)  .0359(7) Uani d . 1 . . C
  H56  .9455  .5869  .0390  .043 Uiso calc R 1 . . H
  C51  .7775(3)  .6058(3)  .10421(14)  .0268(6) Uani d . 1 . . C
  C20  .5544(3)  .2527(3)  .11728(15)  .0261(6) Uani d . 1 . . C
  H20  .6222  .1930  .1583  .031 Uiso calc R 1 . . H
  C52  .7129(3)  .7101(3)  .15241(14)  .0268(6) Uani d . 1 . . C
  H52  .6304  .6785  .1750  .032 Uiso calc R 1 . . H
  C54  .8882(3)  .9072(4)  .13517(15)  .0334(6) Uani d . 1 . . C
  H54  .9256 1.0097  .1458  .040 Uiso calc R 1 . . H
  C55  .9536(3)  .8054(4)  .08726(17)  .0382(7) Uani d . 1 . . C
  H55 1.0359  .8380  .0648  .046 Uiso calc R 1 . . H
  C53  .7680(3)  .8599(3)  .16783(15)  .0300(6) Uani d . 1 . . C
  H53  .7232  .9301  .2009  .036 Uiso calc R 1 . . H
  C22  .7098(3)  .2108(4)  .00949(16)  .0359(7) Uani d . 1 . . C
  H22A  .7721  .1240  .0332  .043 Uiso calc R 1 . . H
  H22B  .7031  .2041  -.0508  .043 Uiso calc R 1 . . H
  C21  .5610(3)  .1867(3)  .03245(15)  .0335(6) Uani d . 1 . . C
  H21A  .4892  .2398  -.0080  .040 Uiso calc R 1 . . H
  H21B  .5382  .0733  .0316  .040 Uiso calc R 1 . . H
  O3  -.33413(17)  .7318(2)  .43649(10)  .0278(4) Uani d . 1 . . O
  C5  -.0646(3)  .4429(3)  .37972(15)  .0271(6) Uani d . 1 . . C
  C15  .2669(3)  .0691(3)  .22244(16)  .0288(6) Uani d . 1 . . C
  H15A  .1788  .0067  .2066  .035 Uiso calc R 1 . . H
  H15B  .3191  .0274  .2743  .035 Uiso calc R 1 . . H
  C8  .1630(2)  .2993(3)  .30338(14)  .0235(6) Uani d . 1 . . C
  H8  .2293  .2784  .3552  .028 Uiso calc R 1 . . H
  C17  .4048(3)  .2420(3)  .14046(14)  .0257(6) Uani d . 1 . . C
  H17  .3367  .2834  .0932  .031 Uiso calc R 1 . . H
  C3  -.2273(2)  .6689(3)  .38872(15)  .0255(6) Uani d . 1 . . C
  H3  -.2732  .6505  .3310  .031 Uiso calc R 1 . . H
  C10  .0616(3)  .5470(3)  .36497(15)  .0235(5) Uani d . 1 . . C
  C11  .2711(3)  .5674(3)  .28079(17)  .0309(6) Uani d . 1 . . C
  H11A  .2472  .6794  .2708  .037 Uiso calc R 1 . . H
  H11B  .3423  .5606  .3311  .037 Uiso calc R 1 . . H
  O10  -.4280(2)  .8770(3)  .32815(12)  .0487(6) Uani d . 1 . . O
  C9  .1343(3)  .4778(3)  .29465(15)  .0226(5) Uani d . 1 . . C
  H9  .0645  .4916  .2434  .027 Uiso calc R 1 . . H
  C4  -.1747(3)  .5147(3)  .42715(15)  .0278(6) Uani d . 1 . . C
  H4A  -.2564  .4419  .4269  .033 Uiso calc R 1 . . H
  H4B  -.1312  .5322  .4847  .033 Uiso calc R 1 . . H
  C6  -.0776(3)  .2949(3)  .35502(16)  .0290(6) Uani d . 1 . . C
  H6  -.1556  .2364  .3699  .035 Uiso calc R 1 . . H
  C60  -.4264(3)  .8371(3)  .39826(15)  .0296(6) Uani d . 1 . . C
  C14  .2320(2)  .2434(3)  .23029(15)  .0235(5) Uani d . 1 . . C
  H14  .1618  .2692  .1807  .028 Uiso calc R 1 . . H
  C2  -.1030(3)  .7819(3)  .38934(16)  .0280(6) Uani d . 1 . . C
  H2A  -.0562  .7994  .4463  .034 Uiso calc R 1 . . H
  H2B  -.1383  .8840  .3661  .034 Uiso calc R 1 . . H
  C80  -.5268(3)  .8983(4)  .45336(17)  .0364(7) Uani d . 1 . . C
  H81  -.5371  .8203  .4957  .055 Uiso calc PR  .68(3) A 1 H
  H82  -.6206  .9188  .4211  .055 Uiso calc PR  .68(3) A 1 H
  H83  -.4884  .9957  .4793  .055 Uiso calc PR  .68(3) A 1 H
  H84  -.5604 1.0015  .4358  .055 Uiso d PR  .32(3) A 2 H
  H85  -.4782  .9046  .5089  .055 Uiso d PR  .32(3) A 2 H
  H86  -.6082  .8291  .4519  .055 Uiso d PR  .32(3) A 2 H
  C19  .1658(3)  .5600(3)  .44587(15)  .0316(6) Uani d . 1 . . C
  H19A  .2109  .4580  .4593  .047 Uiso calc R 1 . . H
  H19B  .1129  .5924  .4899  .047 Uiso calc R 1 . . H
  H19C  .2398  .6379  .4397  .047 Uiso calc R 1 . . H
  C7  .0210(3)  .2128(3)  .30549(17)  .0313(6) Uani d . 1 . . C
  H7A  -.0284  .2002  .2487  .038 Uiso calc R 1 . . H
  H7B  .0419  .1067  .3285  .038 Uiso calc R 1 . . H
  C13  .3722(2)  .3282(3)  .21826(14)  .0239(6) Uani d . 1 . . C
  C16  .3628(3)  .0681(3)  .15367(16)  .0314(6) Uani d . 1 . . C
  H16A  .3097  .0241  .1026  .038 Uiso calc R 1 . . H
  H16B  .4495  .0038  .1701  .038 Uiso calc R 1 . . H
  C1  .0050(3)  .7128(3)  .33843(15)  .0269(6) Uani d . 1 . . C
  H1A  .0876  .7850  .3413  .032 Uiso calc R 1 . . H
  H1B  -.0405  .7078  .2805  .032 Uiso calc R 1 . . H
  C18  .4940(3)  .3005(3)  .28983(14)  .0282(6) Uani d . 1 . . C
  H18A  .5784  .3611  .2807  .042 Uiso calc R 1 . . H
  H18B  .5182  .1887  .2931  .042 Uiso calc R 1 . . H
  H18C  .4628  .3340  .3412  .042 Uiso calc R 1 . . H
  C12  .3379(3)  .5028(3)  .20834(16)  .0304(6) Uani d . 1 . . C
  H12A  .2707  .5193  .1571  .036 Uiso calc R 1 . . H
  H12B  .4270  .5612  .2037  .036 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
  O20  .0251(9)  .0265(10)  .0282(9)  .0006(8)  .0123(7)  -.0017(8)
  N  .0375(13)  .0369(14)  .0304(11)  .0010(11)  .0152(10)  -.0070(10)
  C56  .0333(15)  .0424(17)  .0348(14)  -.0017(14)  .0138(12)  -.0063(13)
  C51  .0230(13)  .0358(16)  .0221(12)  .0005(11)  .0054(10)  .0009(11)
  C20  .0275(13)  .0237(15)  .0278(12)  .0002(11)  .0060(10)  -.0026(11)
  C52  .0227(12)  .0354(16)  .0224(11)  .0018(12)  .0036(10)  .0013(11)
  C54  .0341(15)  .0332(16)  .0330(14)  -.0055(13)  .0049(11)  .0027(13)
  C55  .0357(16)  .0426(18)  .0392(15)  -.0085(14)  .0152(12)  .0007(14)
  C53  .0293(14)  .0304(16)  .0299(13)  .0035(12)  .0032(11)  -.0031(11)
  C22  .0437(16)  .0350(17)  .0315(13)  .0037(13)  .0139(12)  -.0058(12)
  C21  .0389(15)  .0324(17)  .0306(13)  -.0017(13)  .0098(11)  -.0072(12)
  O3  .0235(8)  .0316(10)  .0303(9)  .0029(8)  .0103(7)  -.0009(8)
  C5  .0216(13)  .0258(16)  .0353(14)  .0002(11)  .0085(11)  .0069(12)
  C15  .0241(14)  .0274(15)  .0357(14)  -.0020(12)  .0066(11)  -.0028(12)
  C8  .0198(12)  .0211(13)  .0300(13)  -.0002(11)  .0053(10)  .0009(11)
  C17  .0240(12)  .0276(14)  .0253(12)  .0021(12)  .0024(10)  -.0020(11)
  C3  .0205(12)  .0305(15)  .0270(12)  .0040(12)  .0092(10)  -.0004(12)
  C10  .0210(12)  .0216(14)  .0287(12)  -.0003(11)  .0064(10)  .0009(11)
  C11  .0298(14)  .0196(14)  .0474(16)  -.0018(12)  .0192(12)  .0001(12)
  O10  .0466(12)  .0621(16)  .0410(11)  .0260(12)  .0186(9)  .0174(11)
  C9  .0194(12)  .0206(14)  .0282(12)  -.0007(10)  .0047(10)  .0023(10)
  C4  .0270(14)  .0243(14)  .0337(14)  -.0031(11)  .0103(11)  .0036(11)
  C6  .0253(13)  .0272(15)  .0366(14)  -.0052(12)  .0117(11)  .0016(12)
  C60  .0240(13)  .0310(15)  .0345(14)  .0036(12)  .0065(11)  .0000(12)
  C14  .0195(12)  .0241(14)  .0267(12)  .0006(11)  .0030(9)  .0021(11)
  C2  .0265(13)  .0219(14)  .0371(14)  .0029(11)  .0096(11)  .0032(11)
  C80  .0273(14)  .0401(17)  .0427(15)  .0059(13)  .0086(11)  -.0070(14)
  C19  .0262(13)  .0378(16)  .0313(13)  .0001(13)  .0055(11)  -.0002(12)
  C7  .0279(13)  .0230(15)  .0458(15)  -.0048(12)  .0145(12)  -.0037(12)
  C13  .0203(12)  .0251(14)  .0274(12)  .0001(11)  .0067(10)  -.0006(11)
  C16  .0300(14)  .0284(15)  .0363(14)  -.0018(12)  .0071(11)  -.0070(12)
  C1  .0249(12)  .0226(14)  .0353(13)  .0016(11)  .0110(11)  .0044(11)
  C18  .0239(13)  .0321(15)  .0294(12)  -.0031(11)  .0061(10)  -.0053(11)
  C12  .0319(14)  .0242(15)  .0387(15)  -.0020(11)  .0173(12)  .0045(12)
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
  C70 N . 1.273(3) ?
  C70 O20 . 1.375(3) ?
  C70 C51 . 1.482(4) ?
  O20 C20 . 1.459(3) ?
  N C22 . 1.448(4) ?
  C56 C55 . 1.379(4) ?
  C56 C51 . 1.406(4) ?
  C51 C52 . 1.391(3) ?
  C20 C17 . 1.519(3) ?
  C20 C21 . 1.519(3) ?
  C52 C53 . 1.389(4) ?
  C54 C55 . 1.379(4) ?
  C54 C53 . 1.385(4) ?
  C22 C21 . 1.521(4) ?
  O3 C60 . 1.343(3) ?
  O3 C3 . 1.469(3) ?
  C5 C6 . 1.327(4) ?
  C5 C4 . 1.518(3) ?
  C5 C10 . 1.533(3) ?
  C15 C14 . 1.532(4) ?
  C15 C16 . 1.551(3) ?
  C8 C14 . 1.528(3) ?
  C8 C7 . 1.535(3) ?
  C8 C9 . 1.550(3) ?
  C17 C13 . 1.549(3) ?
  C17 C16 . 1.559(4) ?
  C3 C4 . 1.512(4) ?
  C3 C2 . 1.517(4) ?
  C10 C19 . 1.542(3) ?
  C10 C9 . 1.549(3) ?
  C10 C1 . 1.552(4) ?
  C11 C12 . 1.533(3) ?
  C11 C9 . 1.546(3) ?
  O10 C60 . 1.204(3) ?
  C6 C7 . 1.499(4) ?
  C60 C80 . 1.499(3) ?
  C14 C13 . 1.546(3) ?
  C2 C1 . 1.530(3) ?
  C13 C12 . 1.527(4) ?
  C13 C18 . 1.542(3) ?