#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008851.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_2008851
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1297
_journal_page_last  1299
_publ_section_title
;
N-Cyclohexyl-6\a,7\b-dihydroxyvouacapan-17\b-carboxamide
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Branco, Marcelo Cardoso'
  'Gambardella, Maria Teresa do P.'
  'Ruggiero, Silvana Guilardi'
  'Maltha, Celia Regina A.'
  'Stefani, Guglielmo Marconi'
  'Pilo-Veloso, Dorila'
_chemical_formula_moiety  'C26 H39 N O4'
_chemical_formula_sum  'C26 H39 N O4'
_chemical_formula_weight  429.58
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  29.277(2)
_cell_length_b  8.9805(8)
_cell_length_c  9.8486(6)
_cell_angle_alpha  90.00
_cell_angle_beta  106.24800(10)
_cell_angle_gamma  90.00
_cell_volume  2486.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.15
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.047
_refine_ls_wR_factor_obs  0.107
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.90961(13) 0.4969(5) 0.1611(5) 0.0604(10) Uani d . 1 . C
  H1A 0.90010(13) 0.5957(5) 0.1242(5) 0.076 Uiso calc R 1 . H
  H1B 0.92120(13) 0.5043(5) 0.2633(5) 0.076 Uiso calc R 1 . H
  C2 0.9496(2) 0.4418(6) 0.1034(6) 0.0775(14) Uani d . 1 . C
  H2A 0.9387(2) 0.4371(6) 0.0010(6) 0.076 Uiso calc R 1 . H
  H2B 0.9762(2) 0.5106(6) 0.1296(6) 0.076 Uiso calc R 1 . H
  C3 0.96541(14) 0.2910(7) 0.1617(6) 0.083(2) Uani d . 1 . C
  H3A 0.97758(14) 0.2989(7) 0.2637(6) 0.076 Uiso calc R 1 . H
  H3B 0.99151(14) 0.2593(7) 0.1259(6) 0.076 Uiso calc R 1 . H
  C4 0.92673(14) 0.1694(5) 0.1270(5) 0.0701(12) Uani d . 1 . C
  C5 0.88201(12) 0.2300(4) 0.1677(4) 0.0459(8) Uani d . 1 . C
  H5 0.89150(12) 0.2321(4) 0.2713(4) 0.076 Uiso calc R 1 . H
  C6 0.83753(12) 0.1299(4) 0.1264(4) 0.0436(8) Uani d . 1 . C
  H6 0.82220(12) 0.1397(4) 0.0247(4) 0.076 Uiso calc R 1 . H
  C7 0.80297(11) 0.1795(4) 0.2076(4) 0.0422(8) Uani d . 1 . C
  H7 0.81890(11) 0.1682(4) 0.3087(4) 0.076 Uiso calc R 1 . H
  C8 0.78679(11) 0.3409(3) 0.1812(3) 0.0361(7) Uani d . 1 . C
  H8 0.76784(11) 0.3514(3) 0.0825(3) 0.076 Uiso calc R 1 . H
  C9 0.83106(12) 0.4422(4) 0.2070(3) 0.0392(7) Uani d . 1 . C
  H9 0.84838(12) 0.4326(4) 0.3073(3) 0.076 Uiso calc R 1 . H
  C10 0.86585(11) 0.3930(4) 0.1216(4) 0.0434(7) Uani d . 1 . C
  C11 0.81647(13) 0.6086(4) 0.1816(4) 0.0493(8) Uani d . 1 . C
  H11A 0.84378(13) 0.6722(4) 0.2207(4) 0.076 Uiso calc R 1 . H
  H11B 0.80468(13) 0.6284(4) 0.0810(4) 0.076 Uiso calc R 1 . H
  C12 0.77917(12) 0.6394(4) 0.2510(3) 0.0438(8) Uani d . 1 . C
  C13 0.75185(12) 0.5443(4) 0.2980(3) 0.0420(7) Uani d . 1 . C
  C14 0.75495(12) 0.3778(4) 0.2787(3) 0.0408(7) Uani d . 1 . C
  H14 0.76950(12) 0.3333(4) 0.3716(3) 0.076 Uiso calc R 1 . H
  C15 0.72244(13) 0.6322(5) 0.3603(4) 0.0528(9) Uani d . 1 . C
  H15 0.69975(13) 0.5975(5) 0.4024(4) 0.076 Uiso calc R 1 . H
  C16 0.73398(14) 0.7746(5) 0.3460(4) 0.0562(9) Uani d . 1 . C
  H16 0.72003(14) 0.8560(5) 0.3770(4) 0.076 Uiso calc R 1 . H
  C17 0.70439(11) 0.3199(4) 0.2252(3) 0.0417(7) Uani d . 1 . C
  C18 0.9164(2) 0.1218(6) -0.0272(5) 0.086(2) Uani d . 1 . C
  H18A 0.9434(4) 0.069(3)  -0.0406(8) 0.076 Uiso calc R 1 . H
  H18B 0.9102(9) 0.2083(7) -0.0868(6) 0.076 Uiso calc R 1 . H
  H18C 0.8891(6) 0.058(2)  -0.0512(10) 0.076 Uiso calc R 1 . H
  C19 0.9480(2) 0.0346(7) 0.2197(8) 0.112(2) Uani d . 1 . C
  H19A 0.9790(4) 0.0134(19) 0.210(2)  0.076 Uiso calc R 1 . H
  H19B 0.9278(5) -0.0504(10) 0.1903(18) 0.076 Uiso calc R 1 . H
  H19C 0.9505(8) 0.0568(13) 0.3168(8) 0.076 Uiso calc R 1 . H
  C20 0.84186(13) 0.4087(5) -0.0374(3) 0.0540(9) Uani d . 1 . C
  H20A 0.8120(5) 0.357(3)  -0.0615(6) 0.076 Uiso calc R 1 . H
  H20B 0.8621(4) 0.367(3)  -0.0893(3) 0.076 Uiso calc R 1 . H
  H20C 0.8365(8) 0.5122(5) -0.0609(6) 0.076 Uiso calc R 1 . H
  C21 0.63695(12) 0.2195(6) 0.3046(4) 0.0627(11) Uani d . 1 . C
  H21 0.62166(12) 0.2082(6) 0.2031(4) 0.076 Uiso calc R 1 . H
  C22 0.63326(15) 0.0742(6) 0.3763(5) 0.0730(12) Uani d . 1 . C
  H22A 0.65067(15) 0.0818(6) 0.4755(5) 0.076 Uiso calc R 1 . H
  H22B 0.64808(15) -0.0034(6) 0.3347(5) 0.076 Uiso calc R 1 . H
  C23 0.5819(2) 0.0296(9) 0.3641(6) 0.101(2) Uani d . 1 . C
  H23A 0.5653(2) 0.0091(9) 0.2660(6) 0.076 Uiso calc R 1 . H
  H23B 0.5816(2) -0.0603(9) 0.4184(6) 0.076 Uiso calc R 1 . H
  C24 0.5571(2) 0.1517(11) 0.4180(7) 0.124(3) Uani d . 1 . C
  H24A 0.5239(2) 0.1248(11) 0.4032(7) 0.076 Uiso calc R 1 . H
  H24B 0.5714(2) 0.1636(11) 0.5189(7) 0.076 Uiso calc R 1 . H
  C25 0.5599(2) 0.2945(10) 0.3457(8) 0.131(3) Uani d . 1 . C
  H25A 0.5444(2) 0.3718(10) 0.3856(8) 0.076 Uiso calc R 1 . H
  H25B 0.5430(2) 0.2851(10) 0.2462(8) 0.076 Uiso calc R 1 . H
  C26 0.6115(2) 0.3402(7) 0.3606(7) 0.098(2) Uani d . 1 . C
  H26A 0.6120(2) 0.4317(7) 0.3086(7) 0.076 Uiso calc R 1 . H
  H26B 0.6278(2) 0.3585(7) 0.4594(7) 0.076 Uiso calc R 1 . H
  O1 0.76897(10) 0.7838(3) 0.2797(3) 0.0548(7) Uani d . 1 . O
  O2 0.84673(10) -0.0239(3) 0.1604(3) 0.0598(7) Uani d . 1 . O
  HO2 0.83452(10) -0.0628(3) 0.0754(3) 0.076 Uiso d R 1 . H
  O3 0.76168(9) 0.0891(3) 0.1745(3) 0.0598(7) Uani d . 1 . O
  HO3 0.77001(9) 0.0043(3) 0.1879(3) 0.076 Uiso d R 1 . H
  O4 0.68018(8) 0.3359(3) 0.1030(2) 0.0517(6) Uani d . 1 . O
  N 0.68685(10) 0.2588(4) 0.3247(3) 0.0548(8) Uani d . 1 . N
  HN 0.70644(10) 0.2415(4) 0.4062(3) 0.076 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 0.050(2) 0.061(3) 0.075(2) -0.013(2) 0.026(2) -0.013(2)
  C2 0.052(2) 0.082(3) 0.107(3) -0.021(2) 0.036(2) -0.024(3)
  C3 0.042(2) 0.102(4) 0.108(4) 0.003(2) 0.026(2) -0.022(3)
  C4 0.046(2) 0.072(3) 0.097(3) 0.011(2) 0.028(2) -0.008(3)
  C5 0.038(2) 0.047(2) 0.052(2) 0.0031(15) 0.0118(14) -0.006(2)
  C6 0.051(2) 0.033(2) 0.048(2) 0.0042(15) 0.0149(15) -0.0018(14)
  C7 0.043(2) 0.034(2) 0.049(2) 0.0012(14) 0.0125(14) 0.0018(14)
  C8 0.040(2) 0.030(2) 0.0411(15) 0.0024(13) 0.0156(12) -0.0007(13)
  C9 0.043(2) 0.032(2) 0.044(2) -0.0052(13) 0.0138(13) -0.0040(13)
  C10 0.040(2) 0.042(2) 0.052(2) -0.0041(15) 0.0183(14) -0.006(2)
  C11 0.058(2) 0.034(2) 0.061(2) -0.002(2) 0.025(2) 0.001(2)
  C12 0.053(2) 0.029(2) 0.049(2) 0.0058(15) 0.0135(15) -0.0025(14)
  C13 0.049(2) 0.038(2) 0.042(2) 0.006(2) 0.0178(14) -0.0006(14)
  C14 0.050(2) 0.036(2) 0.041(2) 0.0028(15) 0.0190(14) 0.0033(13)
  C15 0.058(2) 0.053(2) 0.051(2) 0.009(2) 0.022(2) -0.001(2)
  C16 0.072(2) 0.047(2) 0.052(2) 0.018(2) 0.021(2) -0.006(2)
  C17 0.045(2) 0.040(2) 0.044(2) 0.0048(15) 0.0188(14) 0.0030(14)
  C18 0.070(3) 0.086(3) 0.118(4) -0.002(3) 0.054(3) -0.039(3)
  C19 0.070(3) 0.095(4) 0.167(6) 0.039(3) 0.028(3) 0.003(4)
  C20 0.057(2) 0.060(2) 0.051(2) -0.001(2) 0.026(2) 0.001(2)
  C21 0.041(2) 0.093(3) 0.057(2) 0.002(2) 0.017(2) 0.018(2)
  C22 0.056(2) 0.085(3) 0.082(3) -0.008(2) 0.026(2) 0.015(3)
  C23 0.068(3) 0.139(6) 0.098(4) -0.029(4) 0.029(3) 0.024(4)
  C24 0.059(3) 0.223(9) 0.103(4) 0.010(4) 0.047(3) 0.043(5)
  C25 0.074(4) 0.194(9) 0.135(5) 0.060(5) 0.048(4) 0.035(6)
  C26 0.086(3) 0.099(5) 0.122(4) 0.035(4) 0.050(3) 0.027(4)
  O1 0.072(2) 0.0332(13) 0.0602(14) 0.0092(12) 0.0196(13) -0.0025(11)
  O2 0.080(2) 0.0358(14) 0.065(2) 0.0129(13) 0.0225(14) -0.0057(12)
  O3 0.0549(14) 0.0301(13) 0.098(2) -0.0029(11) 0.0279(14) 0.0002(13)
  O4 0.0490(13) 0.058(2) 0.0484(13) 0.0004(12) 0.0141(10) 0.0077(12)
  N 0.0453(15) 0.073(2) 0.0482(15) -0.004(2) 0.0163(12) 0.013(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 . 1.521(6) ?
  C1 C10 . 1.544(5) ?
  C2 C3 . 1.493(8) ?
  C3 C4 . 1.541(7) ?
  C4 C18 . 1.524(6) ?
  C4 C19 . 1.538(8) ?
  C4 C5 . 1.570(5) ?
  C5 C6 . 1.541(5) ?
  C5 C10 . 1.565(5) ?
  C6 O2 . 1.429(4) ?
  C6 C7 . 1.521(4) ?
  C7 O3 . 1.416(4) ?
  C7 C8 . 1.525(4) ?
  C8 C9 . 1.545(4) ?
  C8 C14 . 1.549(4) ?
  C9 C10 . 1.555(4) ?
  C9 C11 . 1.556(5) ?
  C10 C20 . 1.533(5) ?
  C11 C12 . 1.468(5) ?
  C12 C13 . 1.338(5) ?
  C12 O1 . 1.377(4) ?
  C13 C15 . 1.427(5) ?
  C13 C14 . 1.514(5) ?
  C14 C17 . 1.517(5) ?
  C15 C16 . 1.340(6) ?
  C16 O1 . 1.363(4) ?
  C17 O4 . 1.222(4) ?
  C17 N . 1.344(4) ?
  C21 N . 1.461(4) ?
  C21 C22 . 1.502(7) ?
  C21 C26 . 1.504(7) ?
  C22 C23 . 1.527(6) ?
  C23 C24 . 1.493(10) ?
  C24 C25 . 1.481(11) ?
  C25 C26 . 1.534(8) ?