#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200121.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_2200121
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o228
_journal_page_last  o230
_publ_section_title
;
Fern-9(11)-en-6\a-ol--methanol (1/1)
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Bhattacharyya, Kinkini'
  'Kar, Tanusree'
  'Bocelli, Gabriele'
  'Righi, Lara'
  'Venkateswarlu, Yenamandra'
  'Reddy, V. L. Niranjan'
_chemical_formula_moiety  'C30 H49 OH, C H4 O'
_chemical_formula_sum  'C31 H54 O2'
_chemical_formula_iupac  'C30 H49 OH, C H4 O'
_chemical_formula_weight  458.74
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  11.505(3)
_cell_length_b  8.484(2)
_cell_length_c  14.616(4)
_cell_angle_alpha  90.00
_cell_angle_beta  99.42(3)
_cell_angle_gamma  90.00
_cell_volume  1407.4(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.083
_diffrn_ambient_temperature  293(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
  C1  -.3617(3)  -.1508(5)  .7496(3)  .0689(9) Uani d . 1 . . C
  H1A  -.3676  -.1309  .8140  .083 Uiso calc R 1 . . H
  H1B  -.3653  -.0498  .7181  .083 Uiso calc R 1 . . H
  C2  -.4672(3)  -.2504(6)  .7062(3)  .0830(12) Uani d . 1 . . C
  H2A  -.4680  -.3485  .7402  .100 Uiso calc R 1 . . H
  H2B  -.5397  -.1943  .7101  .100 Uiso calc R 1 . . H
  C3  -.4603(3)  -.2856(6)  .6053(3)  .0751(9) Uani d . 1 . . C
  H3A  -.4642  -.1871  .5712  .090 Uiso calc R 1 . . H
  H3B  -.5280  -.3485  .5791  .090 Uiso calc R 1 . . H
  C4  -.3469(3)  -.3740(4)  .5925(2)  .0568(7) Uani d . 1 . . C
  C5  -.2388(2)  -.2754(3)  .64152(17)  .0465(5) Uani d . 1 . . C
  H5  -.2451  -.1748  .6081  .056 Uiso calc R 1 . . H
  C6  -.1190(2)  -.3430(3)  .62643(17)  .0461(6) Uani d . 1 . . C
  H6  -.1232  -.4584  .6258  .055 Uiso calc R 1 . . H
  C7  -.0171(2)  -.2906(3)  .69980(18)  .0479(6) Uani d . 1 . . C
  H7A  .0563  -.3008  .6757  .058 Uiso calc R 1 . . H
  H7B  -.0126  -.3579  .7539  .058 Uiso calc R 1 . . H
  C8  -.0336(2)  -.1194(3)  .72759(17)  .0420(5) Uani d . 1 . . C
  H8  -.0511  -.0588  .6699  .050 Uiso calc R 1 . . H
  C9  -.1417(2)  -.1077(3)  .77483(18)  .0476(6) Uani d . 1 . . C
  C10  -.2414(2)  -.2283(4)  .7448(2)  .0509(6) Uani d . 1 . . C
  C11  -.1469(3)  -.0013(4)  .8409(2)  .0584(7) Uani d . 1 . . C
  H11  -.2151  .0011  .8674  .070 Uiso calc R 1 . . H
  C12  -.0519(3)  .1152(4)  .87646(19)  .0580(7) Uani d . 1 . . C
  H12A  -.0135  .0830  .9377  .070 Uiso calc R 1 . . H
  H12B  -.0872  .2178  .8822  .070 Uiso calc R 1 . . H
  C13  .0410(2)  .1287(3)  .81198(16)  .0433(5) Uani d . 1 . . C
  C14  .0761(2)  -.0419(3)  .78627(16)  .0417(5) Uani d . 1 . . C
  C15  .1790(2)  -.0323(3)  .73083(19)  .0497(6) Uani d . 1 . . C
  H15A  .2014  -.1384  .7162  .060 Uiso calc R 1 . . H
  H15B  .1519  .0215  .6727  .060 Uiso calc R 1 . . H
  C16  .2885(2)  .0538(3)  .7819(2)  .0511(6) Uani d . 1 . . C
  H16A  .3212  -.0062  .8366  .061 Uiso calc R 1 . . H
  H16B  .3476  .0589  .7417  .061 Uiso calc R 1 . . H
  C17  .2605(2)  .2209(3)  .81106(15)  .0444(5) Uani d . 1 . . C
  C18  .1522(2)  .2110(3)  .86228(16)  .0446(5) Uani d . 1 . . C
  H18  .1790  .1430  .9158  .053 Uiso calc R 1 . . H
  C19  .1457(3)  .3761(4)  .9047(2)  .0566(7) Uani d . 1 . . C
  H19A  .1085  .3722  .9596  .068 Uiso calc R 1 . . H
  H19B  .1023  .4484  .8603  .068 Uiso calc R 1 . . H
  C20  .2764(3)  .4250(4)  .9294(2)  .0601(7) Uani d . 1 . . C
  H20A  .2990  .4339  .9961  .072 Uiso calc R 1 . . H
  H20B  .2889  .5262  .9017  .072 Uiso calc R 1 . . H
  C21  .3507(2)  .2958(3)  .89094(18)  .0482(6) Uani d . 1 . . C
  H21  .3674  .2154  .9394  .058 Uiso calc R 1 . . H
  C22  -.3514(4)  -.5441(5)  .6266(3)  .0721(9) Uani d . 1 . . C
  H22A  -.4111  -.6011  .5861  .108 Uiso calc R 1 . . H
  H22B  -.3697  -.5444  .6883  .108 Uiso calc R 1 . . H
  H22C  -.2763  -.5935  .6266  .108 Uiso calc R 1 . . H
  C23  -.3455(3)  -.3809(6)  .4869(2)  .0781(11) Uani d . 1 . . C
  H23A  -.2826  -.4484  .4751  .117 Uiso calc R 1 . . H
  H23B  -.3338  -.2769  .4643  .117 Uiso calc R 1 . . H
  H23C  -.4193  -.4219  .4558  .117 Uiso calc R 1 . . H
  C24  -.2246(3)  -.3676(5)  .8148(2)  .0692(9) Uani d . 1 . . C
  H24A  -.2043  -.3271  .8767  .104 Uiso calc R 1 . . H
  H24B  -.1626  -.4350  .8012  .104 Uiso calc R 1 . . H
  H24C  -.2965  -.4266  .8097  .104 Uiso calc R 1 . . H
  C25  -.0186(3)  .2222(4)  .7261(2)  .0539(6) Uani d . 1 . . C
  H25A  -.0136  .3330  .7395  .081 Uiso calc R 1 . . H
  H25B  -.0998  .1918  .7111  .081 Uiso calc R 1 . . H
  H25C  .0207  .1999  .6745  .081 Uiso calc R 1 . . H
  C26  .1145(3)  -.1457(4)  .8732(2)  .0565(7) Uani d . 1 . . C
  H26A  .1482  -.2421  .8552  .085 Uiso calc R 1 . . H
  H26B  .0472  -.1691  .9019  .085 Uiso calc R 1 . . H
  H26C  .1720  -.0901  .9164  .085 Uiso calc R 1 . . H
  C27  .2460(3)  .3322(4)  .7265(2)  .0608(7) Uani d . 1 . . C
  H27A  .3216  .3511  .7089  .091 Uiso calc R 1 . . H
  H27B  .2128  .4303  .7423  .091 Uiso calc R 1 . . H
  H27C  .1946  .2843  .6757  .091 Uiso calc R 1 . . H
  C28  .4705(3)  .3566(4)  .8728(2)  .0579(7) Uani d . 1 . . C
  H28  .4567  .4455  .8296  .069 Uiso calc R 1 . . H
  C29  .5428(3)  .2333(5)  .8313(3)  .0708(9) Uani d . 1 . . C
  H29A  .5496  .1403  .8692  .106 Uiso calc R 1 . . H
  H29B  .6198  .2745  .8287  .106 Uiso calc R 1 . . H
  H29C  .5044  .2073  .7698  .106 Uiso calc R 1 . . H
  C30  .5420(4)  .4158(6)  .9631(3)  .0868(13) Uani d . 1 . . C
  H30A  .5418  .3376 1.0106  .130 Uiso calc R 1 . . H
  H30B  .5078  .5116  .9815  .130 Uiso calc R 1 . . H
  H30C  .6216  .4356  .9543  .130 Uiso calc R 1 . . H
  O1  -.09827(17)  -.2879(3)  .53654(13)  .0531(5) Uani d . 1 . . O
  H1O1  -.0404  -.3328  .5228  .080 Uiso calc R 1 . . H
  O1S  -.0913(2)  .0284(3)  .48765(19)  .0713(6) Uani d . 1 . . O
  H1OS  -.0946  -.0624  .5063  .107 Uiso calc R 1 . . H
  C1S  -.2020(3)  .0982(6)  .4806(3)  .0792(10) Uani d . 1 . . C
  H1CS  -.2308  .0865  .5382  .119 Uiso calc R 1 . . H
  H2CS  -.2555  .0481  .4319  .119 Uiso calc R 1 . . H
  H3CS  -.1961  .2083  .4667  .119 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
  C1  .0550(15)  .070(2)  .087(2)  -.0005(16)  .0260(15)  -.0120(19)
  C2  .0519(16)  .086(3)  .117(3)  -.0080(17)  .0305(18)  -.019(2)
  C3  .0469(15)  .081(2)  .095(2)  -.0022(17)  .0061(14)  -.001(2)
  C4  .0508(14)  .0614(17)  .0573(14)  -.0064(13)  .0057(11)  -.0006(13)
  C5  .0474(12)  .0419(12)  .0501(12)  -.0012(11)  .0073(10)  .0034(11)
  C6  .0530(13)  .0348(12)  .0502(12)  .0011(10)  .0076(10)  -.0026(10)
  C7  .0481(12)  .0399(13)  .0543(13)  .0073(11)  .0041(10)  -.0062(11)
  C8  .0460(12)  .0373(12)  .0423(11)  .0063(9)  .0063(9)  -.0016(9)
  C9  .0481(12)  .0476(14)  .0482(12)  .0039(11)  .0115(10)  .0011(11)
  C10  .0516(13)  .0481(14)  .0557(14)  .0006(11)  .0162(11)  .0026(12)
  C11  .0574(15)  .0653(19)  .0567(14)  .0025(14)  .0214(12)  -.0058(14)
  C12  .0629(16)  .0605(17)  .0540(14)  .0017(14)  .0192(12)  -.0147(14)
  C13  .0547(13)  .0366(12)  .0386(11)  .0070(10)  .0076(9)  -.0038(9)
  C14  .0484(12)  .0363(12)  .0400(11)  .0064(10)  .0060(9)  .0002(9)
  C15  .0498(13)  .0468(14)  .0531(13)  .0048(11)  .0099(10)  -.0120(11)
  C16  .0503(13)  .0444(14)  .0588(14)  .0019(11)  .0097(11)  -.0094(12)
  C17  .0568(13)  .0393(12)  .0365(10)  .0011(11)  .0058(9)  -.0006(10)
  C18  .0551(13)  .0379(12)  .0401(11)  .0053(11)  .0062(10)  -.0007(10)
  C19  .0660(16)  .0466(15)  .0562(15)  .0046(13)  .0067(12)  -.0125(13)
  C20  .0722(18)  .0480(16)  .0595(15)  .0003(14)  .0088(13)  -.0126(13)
  C21  .0579(14)  .0405(13)  .0449(12)  -.0023(12)  .0047(10)  -.0029(10)
  C22  .080(2)  .0569(19)  .079(2)  -.0194(17)  .0111(17)  -.0040(17)
  C23  .0718(19)  .101(3)  .0572(16)  -.025(2)  -.0027(14)  -.0012(18)
  C24  .089(2)  .0635(19)  .0564(16)  -.0136(18)  .0163(15)  .0111(15)
  C25  .0592(14)  .0413(13)  .0569(14)  .0096(12)  -.0034(11)  .0018(12)
  C26  .0673(16)  .0434(14)  .0535(15)  .0005(13)  -.0060(12)  .0073(12)
  C27  .0758(18)  .0571(17)  .0489(14)  -.0038(15)  .0080(13)  .0061(14)
  C28  .0672(16)  .0490(15)  .0572(15)  -.0097(14)  .0095(12)  -.0025(13)
  C29  .0656(18)  .064(2)  .086(2)  -.0092(16)  .0228(16)  -.0096(18)
  C30  .077(2)  .099(3)  .082(2)  -.028(2)  .0068(18)  -.030(2)
  O1  .0544(10)  .0558(11)  .0504(9)  .0038(9)  .0124(7)  -.0020(9)
  O1S  .0659(12)  .0654(14)  .0843(15)  -.0051(11)  .0171(10)  .0182(13)
  C1S  .084(2)  .072(2)  .085(2)  .009(2)  .0213(18)  .008(2)
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
  C1 C2 . 1.529(5) ?
  C1 C10 . 1.545(4) ?
  C1 H1A .  .970 ?
  C1 H1B .  .970 ?
  C2 C3 . 1.519(6) ?
  C2 H2A .  .970 ?
  C2 H2B .  .970 ?
  C3 C4 . 1.544(5) ?
  C3 H3A .  .970 ?
  C3 H3B .  .970 ?
  C4 C22 . 1.531(5) ?
  C4 C23 . 1.547(4) ?
  C4 C5 . 1.571(4) ?
  C5 C6 . 1.541(4) ?
  C5 C10 . 1.567(4) ?
  C5 H5 .  .980 ?
  C6 O1 . 1.451(3) yes
  C6 C7 . 1.521(3) ?
  C6 H6 .  .980 ?
  C7 C8 . 1.528(4) ?
  C7 H7A .  .970 ?
  C7 H7B .  .970 ?
  C8 C9 . 1.522(3) ?
  C8 C14 . 1.551(3) ?
  C8 H8 .  .980 ?
  C9 C11 . 1.331(4) yes
  C9 C10 . 1.545(4) ?
  C10 C24 . 1.554(4) ?
  C11 C12 . 1.502(5) ?
  C11 H11 .  .930 ?
  C12 C13 . 1.540(4) ?
  C12 H12A .  .970 ?
  C12 H12B .  .970 ?
  C13 C18 . 1.535(4) ?
  C13 C25 . 1.547(4) ?
  C13 C14 . 1.565(3) ?
  C14 C15 . 1.542(4) ?
  C14 C26 . 1.550(3) ?
  C15 C16 . 1.539(4) ?
  C15 H15A .  .970 ?
  C15 H15B .  .970 ?
  C16 C17 . 1.530(4) ?
  C16 H16A .  .970 ?
  C16 H16B .  .970 ?
  C17 C27 . 1.542(4) ?
  C17 C18 . 1.558(3) ?
  C17 C21 . 1.564(3) ?
  C18 C19 . 1.539(4) ?
  C18 H18 .  .980 ?
  C19 C20 . 1.545(4) ?
  C19 H19A .  .970 ?
  C19 H19B .  .970 ?
  C20 C21 . 1.551(4) ?
  C20 H20A .  .970 ?
  C20 H20B .  .970 ?
  C21 C28 . 1.535(4) ?
  C21 H21 .  .980 ?
  C22 H22A .  .960 ?
  C22 H22B .  .960 ?
  C22 H22C .  .960 ?
  C23 H23A .  .960 ?
  C23 H23B .  .960 ?
  C23 H23C .  .960 ?
  C24 H24A .  .960 ?
  C24 H24B .  .960 ?
  C24 H24C .  .960 ?
  C25 H25A .  .960 ?
  C25 H25B .  .960 ?
  C25 H25C .  .960 ?
  C26 H26A .  .960 ?
  C26 H26B .  .960 ?
  C26 H26C .  .960 ?
  C27 H27A .  .960 ?
  C27 H27B .  .960 ?
  C27 H27C .  .960 ?
  C28 C29 . 1.522(5) ?
  C28 C30 . 1.522(5) ?
  C28 H28 .  .980 ?
  C29 H29A .  .960 ?
  C29 H29B .  .960 ?
  C29 H29C .  .960 ?
  C30 H30A .  .960 ?
  C30 H30B .  .960 ?
  C30 H30C .  .960 ?
  O1 H1O1 .  .820 ?
  O1S C1S . 1.393(5) ?
  O1S H1OS .  .820 ?
  C1S H1CS .  .960 ?
  C1S H2CS .  .960 ?
  C1S H3CS .  .960 ?