#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000533.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_2000533
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1823
_journal_page_last  1827
_chemical_formula_moiety  ' C24 H34 O5, H2 O1   '
_chemical_formula_sum  ' C24 H36 O6   '
_chemical_formula_structural  ?
_chemical_formula_analytical  ' C24 H34 O5, H2 O1   '
_chemical_formula_weight  420.55
loop_
_chemical_melting_point
 478
 481
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  14.348(4)
_cell_length_b  13.086(4)
_cell_length_c  11.851(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  2225.1(10)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  7.1
_cell_measurement_theta_max  9.9
_cell_measurement_temperature  296.0(10)
_exptl_crystal_description
;
;
_exptl_crystal_colour  ?
_exptl_crystal_size_max  0.95
_exptl_crystal_size_mid  0.54
_exptl_crystal_size_min  0.54
_exptl_crystal_density_diffrn  1.2554
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  912.0
_exptl_absorpt_coefficient_mu  0.0829
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  296.0(10)
_diffrn_radiation_type  'X-ray MoKalpha mean'
_diffrn_radiation_wavelength  0.7107300
_diffrn_radiation_source  'standard Mo anode'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'CAD4'
_diffrn_measurement_method  'omega/2theta'
_diffrn_reflns_number  3604
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_min  4.20
_diffrn_reflns_theta_max  59.90
_diffrn_reflns_limit_h_min  -16
_diffrn_reflns_limit_h_max  0
_diffrn_reflns_limit_k_min  -18
_diffrn_reflns_limit_k_max  0
_diffrn_reflns_limit_l_min  -20
_diffrn_reflns_limit_l_max  0
_diffrn_reflns_reduction_process
;
 Only one quadrant data (an asymmetric set) was measured.
;
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%  'none'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 -5 -3 0
 -5 -2 -2
 -5 0 -3
_reflns_observed_criterion  'I>2sigma(I)'
_refine_ls_structure_factor_coef  'F'
_refine_ls_matrix_type  'full-matrix'
_refine_ls_R_factor_all  0.079
_refine_ls_R_factor_obs  0.042
_refine_ls_wR_factor_obs  0.044
_refine_ls_goodness_of_fit_obs  0.82
_refine_ls_number_reflns  2142
_refine_ls_number_parameters  271
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'not refined'
_refine_ls_weighting_scheme  '4Fo2/s2(Fo2)'
_refine_ls_shift/esd_max  0.34
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.16
_refine_diff_density_min  -0.16
_refine_ls_extinction_method  'not applied'
_refine_ls_extinction_coef  ?
_refine_ls_abs_structure_details
;
......
;
_refine_ls_abs_structure_Flack  ?
_refine_ls_abs_structure_Rogers  ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 O Oxygen 0.008 0.006 'IT.4  Tab.2.2A 2.3.1'
 C Carbon 0.002 0.002 'IT.4  Tab.2.2A 2.3.1'
 H Hydrogen 0.000 0.000 'IT.4  Tab.2.2C   '
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_calc_attached_atom
_atom_site_type_symbol
 O1 0.2173(2) 0.7298(2) 1.1107(2) 0.0670(10) Uani . . O
 O2 0.17570(10)
     0.5897(2) 0.9561(2) 0.0493(8) Uani . . O
 O3 0.38090(10)
     0.61240(10)
         0.47470(10)
          0.0363(5) Uani . . O
 O4 0.7191(2) 0.5172(2) 0.2828(2) 0.0580(11) Uani . . O
 O5 0.6889(2) 0.4489(2) 0.1162(2) 0.0743(14) Uani . . O
 C1 0.3784(3) 0.6174(4) 1.0073(3) 0.0630(16) Uani . . C
 C2 0.3778(3) 0.7305(4) 1.0388(3) 0.0763(18) Uani . . C
 C3 0.2813(3) 0.7743(3) 1.0304(3) 0.0660(16) Uani . . C
 C4 0.2401(3) 0.7548(3) 0.9138(3) 0.0480(13) Uani . . C
 C5 0.2397(2) 0.6415(2) 0.8803(3) 0.0373(13) Uani . . C
 C6 0.1994(2) 0.6281(3) 0.7626(3) 0.0477(13) Uani . . C
 C7 0.2648(2) 0.6666(3) 0.6701(3) 0.0440(14) Uani . . C
 C8 0.3610(2) 0.6163(2) 0.6776(2) 0.0330(12) Uani . . C
 C9 0.4036(2) 0.6366(2) 0.7949(2) 0.0357(12) Uani . . C
 C10 0.3392(2) 0.5931(3) 0.8901(3) 0.0417(11) Uani . . C
 C11 0.5047(2) 0.5972(3) 0.8025(3) 0.0527(14) Uani . . C
 C12 0.5645(2) 0.6331(3) 0.7035(3) 0.0483(14) Uani . . C
 C13 0.5247(2) 0.6031(3) 0.5871(2) 0.0387(12) Uani . . C
 C14 0.4241(2) 0.6460(2) 0.5786(2) 0.0333(12) Uani . . C
 C15 0.4399(2) 0.7611(3) 0.5590(3) 0.0423(12) Uani . . C
 C16 0.5215(3) 0.7637(3) 0.4747(3) 0.0520(10) Uani . . C
 C17 0.5795(2) 0.6661(3) 0.4960(3) 0.0457(14) Uani . . C
 C18 0.5302(2) 0.4873(3) 0.5720(3) 0.0497(12) Uani . . C
 C19 0.3319(3) 0.4757(3) 0.8788(4) 0.0653(16) Uani . . C
 C20 0.6050(2) 0.6075(3) 0.3895(3) 0.0447(11) Uani . . C
 C21 0.6909(2) 0.5708(3) 0.3763(3) 0.0483(15) Uani . . C
 C22 0.5412(3) 0.5868(4) 0.3010(3) 0.0600(14) Uani . . C
 C23 0.5666(3) 0.5335(4) 0.2089(3) 0.0613(17) Uani . . C
 C24 0.6584(3) 0.4963(3) 0.1956(3) 0.0537(14) Uani . . C
 O6 0.2917(2) 0.7418(2) 0.3207(2) 0.0743(14) Uani . . O
 H1A 0.34200 0.58200 1.06200 0.0760 iso calc C1 H
 H1B 0.44100 0.59400 1.01000 0.0760 iso calc C1 H
 H2A 0.40000 0.73800 1.11400 0.0887 iso calc C2 H
 H2B 0.41800 0.76700 0.98900 0.0887 iso calc C2 H
 H3 0.28800 0.84500 1.04500 0.0785 iso calc C3 H
 H4A 0.27600 0.79200 0.86000 0.0708 iso calc C4 H
 H4B 0.17800 0.77900 0.91300 0.0608 iso calc C4 H
 H6A 0.14200 0.66500 0.75800 0.0608 iso calc C6 H
 H6B 0.18800 0.55700 0.75000 0.0608 iso calc C6 H
 H7A 0.27200 0.73800 0.67800 0.0570 iso calc C7 H
 H7B 0.23800 0.65100 0.59900 0.0570 iso calc C7 H
 H8 0.35400 0.54400 0.67000 0.0456 iso calc C8 H
 H9 0.40700 0.70800 0.80600 0.0481 iso calc C9 H
 H11A 0.50400 0.52500 0.80300 0.0646 iso calc C11 H
 H11B 0.53200 0.62100 0.87100 0.0646 iso calc C11 H
 H12A 0.62500 0.60400 0.71100 0.0608 iso calc C12 H
 H12B 0.56900 0.70500 0.70700 0.0608 iso calc C12 H
 H15A 0.45600 0.79500 0.62700 0.0545 iso calc C15 H
 H15B 0.38600 0.79200 0.52800 0.0545 iso calc C15 H
 H16A 0.49900 0.76400 0.40000 0.0646 iso calc C16 H
 H16B 0.55900 0.82300 0.48700 0.0646 iso calc C16 H
 H17 0.64000 0.68300 0.52400 0.0583 iso calc C17 H
 H18A 0.59300 0.46600 0.57800 0.0621 iso calc C18 H
 H18B 0.49400 0.45500 0.62900 0.0621 iso calc C18 H
 H18C 0.50700 0.46900 0.50000 0.0621 iso calc C18 H
 H19A 0.39200 0.44600 0.88500 0.0785 iso calc C19 H
 H19B 0.29300 0.45000 0.93700 0.0785 iso calc C19 H
 H19C 0.30600 0.45900 0.80800 0.0785 iso calc C19 H
 H21 0.73500 0.58200 0.43500 0.0608 iso calc C21 H
 H22 0.47900 0.61100 0.30700 0.0722 iso calc C22 H
 H23 0.52200 0.52000 0.15200 0.0735 iso calc C23 H
 HO1 0.25000 0.72900 1.19500 0.0507 iso calc O1 H
 HO2 0.18700 0.62500 1.02700 0.0507 iso calc O2 H
 HO3 0.37500 0.54100 0.47100 0.0507 iso calc O3 H
 H6OA 0.29100 0.81200 0.35900 0.0507 iso calc O6 H
 H6OB 0.31200 0.70700 0.38900 0.0507 iso calc O6 H