#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003233.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_2003233
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	500
_journal_page_last    	502
_publ_section_title    	
;
Methyl Austrocorticinate*
;
_chemical_formula_moiety    	'C20 H18 O7'
_chemical_formula_sum    	'C20 H18 O7'
_chemical_formula_weight    	370.3
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	14.565(3)
_cell_length_b    	15.359(3)
_cell_length_c    	7.883(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.08(2)
_cell_angle_gamma    	90.
_cell_volume    	1764(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.394
_exptl_crystal_density_meas    	1.39(1)
_exptl_crystal_density_method    	'?'
_diffrn_radiation_type    	'MoK\=\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	7
_cell_measurement_theta_max    	14
_exptl_absorpt_coefficient_mu    	0.10
_cell_measurement_temperature    	293(1)
_exptl_crystal_description    	'thin needle'
_exptl_crystal_size_max    	0.53
_exptl_crystal_size_mid    	0.09
_exptl_crystal_size_min    	0.07
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'yellow--orange'
_chemical_compound_source    	'totally synthetic'
_diffrn_measurement_device    	'Enraf-Nonius CAD4 MachS'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4278
_reflns_number_total    	3085
_reflns_number_observed    	1064
_reflns_observed_criterion    	I>=2\s(I)
_diffrn_reflns_av_R_equivalents    	0.024
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-17
_diffrn_reflns_limit_h_max    	17
_diffrn_reflns_limit_k_min    	-1
_diffrn_reflns_limit_k_max    	18
_diffrn_reflns_limit_l_min    	-1
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	160
_diffrn_standards_decay_%    	-11
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.063
_refine_ls_wR_factor_obs    	0.043
_refine_ls_goodness_of_fit_obs    	1.876
_refine_ls_number_reflns    	1062
_refine_ls_number_parameters    	272
_refine_ls_hydrogen_treatment    	''
_refine_ls_weighting_scheme    	'2.793/[\s^2^(F) + 0.00005F^2^]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.24
_refine_diff_density_min    	-0.31
_refine_ls_extinction_method    	'020 and 210 omitted'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX76 (Sheldrick, 1976)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .4071(3) .4553(3) .1798(7) 0.067(2)
    O(2) .3360(4) .6339(3) .3143(7) 0.094(2)
    O(2') .3918(3) .6674(3) .0604(7) 0.074(2)
    O(6) .0855(3) .0278(3) -.1463(7) 0.066(1)
    O(8) .3665(3) .1272(3) .1105(6) 0.064(2)
    O(9) .3886(3) .2944(3) .1348(7) 0.073(2)
    O(10) .0713(3) .3442(3) -.1972(7) 0.073(2)
    C(1) .3266(5) .4637(5) .0960(9) 0.052(2)
    C(2) .2926(5) .5470(5) .0776(10) 0.055(2)
    C(3) .2105(5) .5624(5) -.0081(10) 0.070(3)
    C(4) .1630(5) .4910(5) -.0738(11) 0.068(3)
    C(4a) .1957(4) .4080(5) -.0524(9) 0.049(2)
    C(5) .1201(5) .1750(5) -.1283(10) 0.055(2)
    C(6) .1451(5) .0902(5) -.0958(10) 0.051(2)
    C(7) .2282(5) .0728(5) -.0169(10) 0.049(2)
    C(8) .2845(4) .1415(5) .0321(9) 0.046(2)
    C(8a) .2597(5) .2286(5) .0037(9) 0.047(2)
    C(9) .3140(5) .3031(5) .0594(10) 0.049(2)
    C(9a) .2787(4) .3912(5) .0317(9) 0.047(2)
    C(10) .1419(5) .3318(5) -.1171(10) 0.055(2)
    C(10a) .1745(5) .2426(4) -.0801(10) 0.046(2)
    C(2') .3419(5) .6205(5) .1658(12) 0.061(3)
    C(2") .4404(5) .7419(5) .1360(11) 0.083(3)
    C(3') .1725(9) .6527(7) -.029(2) 0.131(4)
    C(3"A) .0938(11) .6734(13) -.099(4) 0.087(6)
    C(3"B) .162(2) .6866(15) -.174(3) 0.117(8)
    C(6') .1014(4) -.0600(4) -.0917(10) 0.074(3)
    C(8') .3955(4) .0386(4) .1411(10) 0.069(2)
    H(01) .430(4) .399(4) .150(9) 0.07(3)
    H(4) .100(3) .503(4) -.132(8) 0.08(2)
    H(5) .066(3) .186(3) -.193(7) 0.04(2)
    H(7) .252(3) .013(3) .000(6) 0.03(2)
    H(2"A) .4788(5) .7754(5) .0389(11) 0.18(2)
    H(2"B) .4868(5) .7189(5) .2331(11) 0.18(2)
    H(2"C) .3911(5) .7860(5) .1916(11) 0.18(2)
    H(3'AA) .2234 .6914 -.1014 0.10
    H(3'AB) .1703 .6832 .0989 0.10
    H(3'BA) .2212 .6993 .0349 0.10
    H(3'BB) .1081 .6584 .0376 0.10
    H(3"AA) .0819 .7418 -.0971 0.10
    H(3"AB) .0405 .6404 -.0255 0.10
    H(3"AC) .0936 .6486 -.2258 0.10
    H(3"BA) .1340 .7512 -.1645 0.10
    H(3"BB) .1114 .6450 -.2390 0.10
    H(3"BC) .2245 .6860 -.2416 0.10
    H(6'A) .0484(4) -.1018(4) -.1420(10) 0.10(1)
    H(6'B) .1004(4) -.0627(4) .0452(10) 0.10(1)
    H(6'C) .1675(4) -.0816(4) -.1371(10) 0.10(1)
    H(8'A) .4610(4) .0388(4) .2057(10) 0.11(1)
    H(8'B) .4021(4) .0048(4) .0216(10) 0.11(1)
    H(8'C) .3452(4) .0059(4) .2189(10) 0.11(1)