#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100223.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_2100223
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  335
_journal_page_last  345
_chemical_formula_moiety  'C21 H29 Cl1 N1 O6'
_chemical_formula_sum            'C21 H29 Cl N O6.5'
_[local]_cod_chemical_formula_sum_orig 'C21 H29 Cl N O6.50'
_chemical_formula_weight  434.9
_symmetry_cell_setting  monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  36.0403(12)
_cell_length_b  7.8165(2)
_cell_length_c  17.0066(5)
_cell_angle_alpha  90.000(2)
_cell_angle_beta  111.7920
_cell_angle_gamma  90.000(2)
_cell_volume  4448.5(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.299
_diffrn_ambient_temperature  150(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 0.68102(5) 0.6598(2) 0.58223(12) 0.0230(4) Uani d . 1 . . C
  C2 0.69278(5) 0.5570(2) 0.65436(12) 0.0238(4) Uani d . 1 . . C
  C3 0.66395(5) 0.4941(2) 0.68409(12) 0.0241(4) Uani d . 1 . . C
  C4 0.62380(6) 0.5223(2) 0.63852(12) 0.0248(4) Uani d . 1 . . C
  C4A 0.61219(5) 0.6240(2) 0.56628(12) 0.0235(4) Uani d . 1 . . C
  C5 0.56852(6) 0.6585(3) 0.51870(12) 0.0255(4) Uani d . 1 . . C
  C7 0.57796(6) 0.6216(3) 0.37918(13) 0.0255(4) Uani d . 1 . . C
  C7A 0.59552(5) 0.7981(2) 0.39492(12) 0.0244(4) Uani d . 1 . . C
  C8 0.58130(6) 0.9250(3) 0.33339(13) 0.0271(5) Uani d . 1 . . C
  C9 0.59851(6) 1.0858(2) 0.34706(13) 0.0280(5) Uani d . 1 . . C
  C10 0.62961(6) 1.1218(2) 0.42439(13) 0.0275(5) Uani d . 1 . . C
  C11 0.64324(6) 0.9960(2) 0.48552(12) 0.0266(4) Uani d . 1 . . C
  C11A 0.62726(5) 0.8304(2) 0.47142(12) 0.0235(4) Uani d . 1 . . C
  C11B 0.64053(5) 0.6998(2) 0.53969(11) 0.0226(4) Uani d . 1 . . C
  C12 0.74333(7) 0.7999(3) 0.60016(16) 0.0353(5) Uani d . 1 . . C
  C13 0.74706(8) 0.3788(4) 0.66441(19) 0.0457(6) Uani d . 1 . . C
  C14 0.64945(7) 0.3361(3) 0.78873(15) 0.0357(5) Uani d . 1 . . C
  C15 0.55478(8) 1.1886(4) 0.21296(16) 0.0434(6) Uani d . 1 . . C
  C16 0.68161(7) 1.3068(3) 0.42899(18) 0.0414(6) Uani d . 1 . . C
  C17 0.65697(9) 1.0696(4) 0.62684(16) 0.0429(6) Uani d . 1 . . C
  C18 0.54776(7) 0.3913(3) 0.43460(16) 0.0325(5) Uani d . 1 . . C
  O1 0.70720(4) 0.71479(17) 0.54644(8) 0.0273(3) Uani d . 1 . . O
  O2 0.73253(4) 0.51848(18) 0.69880(8) 0.0298(3) Uani d . 1 . . O
  O3 0.67858(4) 0.40029(17) 0.75722(8) 0.0276(3) Uani d . 1 . . O
  O9 0.58700(4) 1.21986(17) 0.29158(9) 0.0352(4) Uani d . 1 . . O
  O10 0.64468(4) 1.28628(16) 0.44066(9) 0.0320(3) Uani d . 1 . . O
  O11 0.67256(4) 1.03867(17) 0.56190(8) 0.0322(3) Uani d . 1 . . O
  O12 0.5145(2) 1.0434(6) 0.4664(4) 0.0887(15) Uani d P 0.5 . . O
  N6 0.55294(5) 0.5802(2) 0.43118(10) 0.0254(4) Uani d . 1 . . N
  Cl1 0.467597(15) 0.70067(8) 0.36456(3) 0.04043(18) Uani d . 1 . . Cl
  H4 0.6047(6) 0.473(3) 0.6540(12) 0.026(5) Uiso d . 1 . . H
  H5A 0.5527(6) 0.605(2) 0.5506(12) 0.020(5) Uiso d . 1 . . H
  H5B 0.5642(6) 0.778(3) 0.5122(12) 0.022(5) Uiso d . 1 . . H
  H6 0.5273(7) 0.625(3) 0.4031(14) 0.034(6) Uiso d . 1 . . H
  H7A 0.5602(6) 0.608(2) 0.3220(13) 0.023(5) Uiso d . 1 . . H
  H7B 0.5999(6) 0.538(3) 0.3952(12) 0.023(5) Uiso d . 1 . . H
  H8 0.5608(6) 0.898(3) 0.2829(14) 0.026(5) Uiso d . 1 . . H
  H12A 0.7646(9) 0.715(3) 0.6254(18) 0.061(8) Uiso d . 1 . . H
  H12B 0.7524(8) 0.870(3) 0.5613(17) 0.057(8) Uiso d . 1 . . H
  H12C 0.7382(7) 0.863(3) 0.6430(16) 0.046(7) Uiso d . 1 . . H
  H12D 0.493(3) 0.931(12) 0.448(5) 0.13(3) Uiso d P 0.5 . . H
  H12E 0.5280(19) 1.036(8) 0.522(5) 0.07(2) Uiso d P 0.5 . . H
  H13A 0.7456(9) 0.410(4) 0.606(2) 0.079(10) Uiso d . 1 . . H
  H13B 0.7313(10) 0.284(4) 0.658(2) 0.075(10) Uiso d . 1 . . H
  H13C 0.7752(8) 0.357(3) 0.7045(17) 0.056(7) Uiso d . 1 . . H
  H14A 0.6316(7) 0.254(3) 0.7481(15) 0.036(6) Uiso d . 1 . . H
  H14B 0.6349(7) 0.424(3) 0.8011(15) 0.043(7) Uiso d . 1 . . H
  H14C 0.6638(7) 0.280(3) 0.8425(16) 0.044(6) Uiso d . 1 . . H
  H15A 0.5613(7) 1.099(4) 0.1807(17) 0.052(8) Uiso d . 1 . . H
  H15B 0.5290(8) 1.146(3) 0.2186(15) 0.047(7) Uiso d . 1 . . H
  H15C 0.5498(7) 1.294(3) 0.1842(15) 0.044(7) Uiso d . 1 . . H
  H16A 0.7017(8) 1.223(4) 0.4660(18) 0.061(8) Uiso d . 1 . . H
  H16B 0.6754(7) 1.290(3) 0.3657(18) 0.052(7) Uiso d . 1 . . H
  H16C 0.6896(7) 1.422(4) 0.4455(15) 0.053(7) Uiso d . 1 . . H
  H17A 0.6451(8) 0.965(4) 0.6373(17) 0.062(8) Uiso d . 1 . . H
  H17B 0.6385(8) 1.160(4) 0.6071(16) 0.054(8) Uiso d . 1 . . H
  H17C 0.6805(8) 1.103(3) 0.6770(16) 0.050(7) Uiso d . 1 . . H
  H18A 0.5737(7) 0.342(3) 0.4657(14) 0.039(6) Uiso d . 1 . . H
  H18B 0.5364(6) 0.347(3) 0.3732(14) 0.032(6) Uiso d . 1 . . H
  H18C 0.5298(7) 0.372(3) 0.4623(15) 0.040(6) Uiso d . 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 0.0227(9) 0.0229(10) 0.0242(10) -0.0036(8) 0.0094(8) -0.0053(8)
  C2 0.0182(9) 0.0255(10) 0.0253(10) 0.0001(8) 0.0054(8) -0.0031(8)
  C3 0.0255(10) 0.0238(10) 0.0209(10) 0.0019(8) 0.0064(8) -0.0001(8)
  C4 0.0216(10) 0.0282(10) 0.0251(11) -0.0015(8) 0.0094(8) -0.0007(8)
  C4A 0.0219(9) 0.0240(10) 0.0225(10) -0.0011(8) 0.0059(8) -0.0030(8)
  C5 0.0238(10) 0.0289(11) 0.0229(10) 0.0017(9) 0.0075(8) -0.0009(8)
  C7 0.0254(10) 0.0284(10) 0.0218(11) -0.0011(9) 0.0076(9) -0.0014(8)
  C7A 0.0248(10) 0.0248(10) 0.0242(10) 0.0016(8) 0.0098(8) -0.0003(8)
  C8 0.0261(10) 0.0317(11) 0.0227(11) 0.0006(9) 0.0080(9) -0.0018(9)
  C9 0.0318(10) 0.0269(10) 0.0261(11) 0.0053(9) 0.0116(9) 0.0048(8)
  C10 0.0306(10) 0.0222(10) 0.0319(12) -0.0001(8) 0.0143(9) -0.0014(8)
  C11 0.0256(10) 0.0268(10) 0.0247(10) -0.0010(8) 0.0063(8) -0.0019(8)
  C11A 0.0223(9) 0.0248(10) 0.0236(10) 0.0022(8) 0.0085(8) 0.0013(8)
  C11B 0.0244(9) 0.0219(9) 0.0198(9) -0.0003(8) 0.0062(8) -0.0031(8)
  C12 0.0246(11) 0.0398(13) 0.0376(13) -0.0098(10) 0.0068(10) -0.0006(11)
  C13 0.0328(13) 0.0451(15) 0.0549(18) 0.0121(12) 0.0112(12) -0.0060(13)
  C14 0.0314(11) 0.0480(14) 0.0293(13) 0.0026(11) 0.0130(10) 0.0105(11)
  C15 0.0452(15) 0.0428(14) 0.0334(13) 0.0030(12) 0.0043(11) 0.0123(12)
  C16 0.0419(13) 0.0340(13) 0.0525(17) -0.0099(11) 0.0221(12) -0.0010(12)
  C17 0.0546(16) 0.0381(14) 0.0328(14) -0.0001(13) 0.0127(12) -0.0088(11)
  C18 0.0348(12) 0.0285(11) 0.0358(13) -0.0065(10) 0.0152(11) -0.0016(9)
  O1 0.0222(7) 0.0328(8) 0.0271(7) -0.0063(6) 0.0095(6) -0.0011(6)
  O2 0.0196(7) 0.0374(8) 0.0290(8) 0.0021(6) 0.0050(6) 0.0012(6)
  O3 0.0236(7) 0.0341(8) 0.0243(7) 0.0024(6) 0.0080(6) 0.0068(6)
  O9 0.0415(8) 0.0291(8) 0.0296(8) 0.0022(6) 0.0069(7) 0.0071(6)
  O10 0.0364(8) 0.0208(7) 0.0381(8) -0.0013(6) 0.0131(7) -0.0013(6)
  O11 0.0354(8) 0.0301(7) 0.0260(8) -0.0047(6) 0.0054(6) -0.0035(6)
  O12 0.122(4) 0.052(3) 0.094(4) -0.020(3) 0.043(4) -0.009(3)
  N6 0.0206(8) 0.0288(9) 0.0242(9) -0.0005(7) 0.0052(7) -0.0009(7)
  Cl1 0.0256(3) 0.0552(4) 0.0358(3) 0.0024(2) 0.0059(2) 0.0110(3)
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 O1 . 1.368(2) ?
  C1 C2 . 1.394(3) ?
  C1 C11B . 1.402(3) ?
  C2 O2 . 1.382(2) ?
  C2 C3 . 1.403(3) ?
  C3 O3 . 1.370(2) ?
  C3 C4 . 1.382(3) ?
  C4 C4A . 1.391(3) ?
  C4 H4 . 0.91(2) ?
  C4A C11B . 1.393(3) ?
  C4A C5 . 1.503(3) ?
  C5 N6 . 1.512(2) ?
  C5 H5A . 1.01(2) ?
  C5 H5B . 0.95(2) ?
  C7 C7A . 1.500(3) ?
  C7 N6 . 1.514(3) ?
  C7 H7A . 0.95(2) ?
  C7 H7B . 0.98(2) ?
  C7A C8 . 1.394(3) ?
  C7A C11A . 1.400(3) ?
  C8 C9 . 1.383(3) ?
  C8 H8 . 0.93(2) ?
  C9 O9 . 1.367(2) ?
  C9 C10 . 1.404(3) ?
  C10 C11 . 1.382(3) ?
  C10 O10 . 1.383(2) ?
  C11 O11 . 1.377(2) ?
  C11 C11A . 1.401(3) ?
  C11A C11B . 1.485(3) ?
  C12 O1 . 1.446(2) ?
  C12 H12A . 0.98(3) ?
  C12 H12B . 1.00(3) ?
  C12 H12C . 0.95(3) ?
  C13 O2 . 1.427(3) ?
  C13 H13A . 1.01(3) ?
  C13 H13B . 0.91(3) ?
  C13 H13C . 1.00(3) ?
  C14 O3 . 1.435(3) ?
  C14 H14A . 0.99(2) ?
  C14 H14B . 0.94(3) ?
  C14 H14C . 0.97(3) ?
  C15 O9 . 1.429(3) ?
  C15 H15A . 0.97(3) ?
  C15 H15B . 1.02(3) ?
  C15 H15C . 0.94(3) ?
  C16 O10 . 1.426(3) ?
  C16 H16A . 1.01(3) ?
  C16 H16B . 1.02(3) ?
  C16 H16C . 0.96(3) ?
  C17 O11 . 1.433(3) ?
  C17 H17A . 0.97(3) ?
  C17 H17B . 0.94(3) ?
  C17 H17C . 0.99(3) ?
  C18 N6 . 1.492(3) ?
  C18 H18A . 0.97(2) ?
  C18 H18B . 1.03(2) ?
  C18 H18C . 0.94(3) ?
  O12 H12D . 1.13(10) ?
  O12 H12E . 0.89(7) ?
  N6 H6 . 0.94(2) ?