#------------------------------------------------------------------------------
#$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003272.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_2003272
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	495
_journal_page_last    	497
_publ_section_title
;
A [5.5.5.5]Fenestrane Derivative
;
_chemical_formula_sum    	'C17 H22 O5'
_chemical_formula_weight    	306.36
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 21/c'
_cell_length_a    	13.274(4)
_cell_length_b    	7.746(2)
_cell_length_c    	15.080(5)
_cell_angle_alpha    	90
_cell_angle_beta    	108.33(3)
_cell_angle_gamma    	90
_cell_volume    	1472(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.37
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	20
_cell_measurement_theta_min    	11
_cell_measurement_theta_max    	19.5
_exptl_absorpt_coefficient_mu    	0.10
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Plates'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.18
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colorless'
_chemical_compound_source    	'Synthesis'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.9913
_exptl_absorpt_correction_T_max    	0.9998
_diffrn_reflns_number    	2921
_reflns_number_total    	2245
_reflns_number_observed    	1696
_reflns_observed_criterion    	I>3.0\s(I)
_diffrn_reflns_av_R_equivalents    	0.01
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	-10
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	0.3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.040
_refine_ls_wR_factor_obs    	0.055
_refine_ls_goodness_of_fit_obs    	1.534
_refine_ls_number_reflns    	1696
_refine_ls_number_parameters    	205
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme    	'w=1/[\s^2^(F) + 0.000727F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.2026
_refine_diff_density_min    	-0.2277
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    C(1) .2326(2) .3864(3) .4150(2) 2.81(4)
    C(2) .3514(2) .4053(3) .4629(2) 3.03(4)
    C(3) .4037(2) .2441(3) .4389(2) 3.22(4)
    C(4) .3199(2) .0981(3) .4151(2) 2.72(4)
    C(5) .3143(2) .0043(4) .3235(2) 4.03(5)
    C(6) .1968(2) -.0248(3) .2743(2) 4.12(5)
    C(7) .1446(2) .1411(3) .2930(2) 3.51(4)
    C(8) .0306(2) .1159(3) .2919(2) 4.33(5)
    C(9) .0411(2) .0381(3) .3859(2) 4.01(5)
    C(10) .1327(2) .1395(3) .4534(2) 3.05(4)
    C(11) .0956(2) .3094(3) .4833(2) 4.03(5)
    C(12) .1805(2) .4394(3) .4882(2) 3.57(5)
    C(13) .2080(2) .1918(3) .3944(2) 2.58(4)
    C(14) .3346(2) -.0309(3) .4930(2) 3.04(5)
    C(15) .3907(3) -.0662(4) .6598(2) 5.63(7)
    C(16) .3029(3) -.0438(5) .6966(2) 7.01(9)
    C(17) .3618(2) .4184(3) .5647(2) 3.57(5)
    O(1) .4419(2) .4248(3) .6292(1) 5.48(4)
    O(2) .3071(2) -.1800(2) .4812(1) 4.76(4)
    O(3) .2656(1) .4228(2) .5769(1) 4.25(4)
    O(4) .3777(1) .0382(2) .5764(1) 4.14(3)
    O(5) .1409(2) .6058(2) .4823(2) 5.20(5)
    H .193(2) .675(4) .478(2) 4.5(1)
    H(1) .2078(2) .4549(3) .3571(2) 4.5(1)
    H(2) .3854(2) .5057(3) .4441(2) 4.5(1)
    H(31) .4280(2) .2673(3) .3847(2) 4.5(1)
    H(32) .4647(2) .2101(3) .4927(2) 4.5(1)
    H(51) .3523(2) -.1067(4) .3369(2) 4.5(1)
    H(52) .3455(2) .0763(4) .2850(2) 4.5(1)
    H(61) .1830(2) -.0418(3) .2068(2) 4.5(1)
    H(62) .1708(2) -.1256(3) .3005(2) 4.5(1)
    H(7) .1444(2) .2262(3) .2445(2) 4.5(1)
    H(81) -.0076(2) .0370(3) .2412(2) 4.5(1)
    H(82) -.0070(2) .2273(3) .2841(2) 4.5(1)
    H(91) -.0248(2) .0533(3) .4019(2) 4.5(1)
    H(92) .0585(2) -.0856(3) .3870(2) 4.5(1)
    H(10) .1657(2) .0684(3) .5091(2) 4.5(1)
    H(111) .0857(2) .2964(3) .5451(2) 4.5(1)
    H(112) .0282(2) .3460(3) .4374(2) 4.5(1)
    H(151) .4569(3) -.0316(4) .7080(2) 11.0(6)
    H(152) .3952(3) -.1887(4) .6439(2) 11.0(6)
    H(161) .3149(3) -.1161(5) .7527(2) 11.0(6)
    H(162) .2363(3) -.0789(5) .6491(2) 11.0(6)
    H(163) .2979(3) .0782(5) .7132(2) 11.0(6)