#------------------------------------------------------------------------------
#$Date: 2008-01-26 18:25:03 +0100 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003239.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_2003239
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	468
_journal_page_last    	471
_publ_section_title
;
The endo-endo-syn Diels--Alder Diadduct of
Dimethoxytetrachlorocyclopentadiene with
1,6-Dioxacyclodeca-3,8-diene
;
_chemical_formula_moiety    	'C22 H24 Cl8 O6'
_chemical_formula_sum    	'C22 H24 Cl8 O6'
_chemical_formula_weight    	668.1
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	14.3565(7)
_cell_length_b    	14.8021(8)
_cell_length_c    	25.612(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	5442.8(9)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.630
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	12
_exptl_absorpt_coefficient_mu    	0.869
_cell_measurement_temperature    	295
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.42
_exptl_crystal_size_mid    	0.17
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_compound_source    	'slow cooling of p-xylene solution'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.98
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	5316
_reflns_number_total    	4769
_reflns_number_observed    	3036
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	'no redundant data'
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	17
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	30
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	<1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.035
_refine_ls_wR_factor_obs    	0.037
_refine_ls_goodness_of_fit_obs    	1.468
_refine_ls_number_reflns    	3036
_refine_ls_number_parameters    	373
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme
; w  =4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]
;
_refine_ls_shift/esd_max    	<0.01
_refine_diff_density_max    	0.27
_refine_diff_density_min    	-0.10
_refine_ls_extinction_method    	?
_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
    Cl1 .29410(6) .28750(6) .54816(3) 3.48(2)
    Cl2 .42917(6) .46375(7) .55662(3) 4.12(2)
    Cl3 .34552(6) .63282(6) .47833(4) 4.09(2)
    Cl4 .14898(6) .56787(6) .42675(3) 3.55(2)
    Cl5 .50571(8) .43897(7) .17764(4) 5.43(2)
    Cl6 .64887(9) .53442(7) .25923(6) 7.48(3)
    Cl7 .74813(8) .3747(1) .33608(5) 7.98(4)
    Cl8 .66568(8) .17414(7) .30232(4) 6.08(2)
    O1 .3485(2) .4149(2) .32942(8) 3.36(5)
    O2 .4305(2) .2812(1) .39070(8) 3.05(5)
    O3 .1280(1) .3496(1) .47427(8) 2.99(5)
    O4 .1463(1) .4685(2) .53265(8) 3.26(5)
    O5 .5242(2) .2141(2) .21147(9) 4.22(6)
    O6 .6574(2) .2931(2) .18846(9) 4.01(5)
    C1 .3109(2) .3441(2) .4448(1) 2.37(6)
    C2 .2675(2) .4209(2) .4099(1) 2.38(6)
    C3 .3305(2) .4709(2) .3726(1) 3.07(7)
    C4 .4262(2) .4421(2) .2992(1) 3.48(7)
    C5 .4638(2) .3580(2) .2731(1) 2.81(7)
    C6 .5107(2) .2847(2) .3088(1) 2.83(7)
    C7 .5163(2) .3036(2) .3670(1) 3.03(7)
    C8 .4134(2) .3240(2) .4392(1) 2.79(7)
    C9 .2847(2) .3748(2) .5012(1) 2.40(6)
    C10 .3390(2) .4595(2) .5137(1) 2.59(6)
    C11 .3058(2) .5245(2) .4838(1) 2.55(6)
    C12 .2268(2) .4856(2) .4516(1) 2.47(6)
    C13 .1858(2) .4182(2) .4926(1) 2.68(7)
    C14 .5426(2) .3794(2) .2335(1) 3.13(7)
    C15 .6225(2) .4226(2) .2624(1) 3.80(8)
    C16 .6610(2) .3607(3) .2919(1) 4.00(8)
    C17 .6078(2) .2742(2) .2832(1) 3.20(7)
    C18 .5848(2) .2837(2) .2238(1) 3.29(7)
    C19 .0334(3) .3733(3) .4630(2) 4.21(9)
    C20 .1233(3) .4237(3) .5789(1) 5.3(1)
    C21 .4884(3) .2117(3) .1595(2) 6.3(1)
    C22 .7194(3) .2198(3) .1812(2) 5.8(1)
    H1 .279(2) .293(2) .4374(9) 1.6(6)
    H2 .217(2) .400(2) .3908(9) 1.9(6)
    H3a .298(2) .525(2) .360(1) 3.5(7)
    H3b .394(2) .485(2) .386(1) 2.6(6)
    H4a .474(2) .471(2) .322(1) 3.4(7)
    H4b .406(2) .484(2) .271(1) 4.0(7)
    H5 .413(2) .330(2) .253(1) 3.7(7)
    H6 .477(2) .232(2) .305(1) 2.1(6)
    H7a .565(2) .266(2) .382(1) 3.2(7)
    H7b .528(2) .372(2) .372(1) 3.7(7)
    H8a .447(2) .379(2) .440(1) 3.1(7)
    H8b .431(2) .284(2) .465(1) 2.6(6)
    H19a .0006 .3833 .4947 5
    H20a .0775 .4573 .5973 6
    H21a .4435 .1647 .1566 8
    H22a .6886 .1648 .1894 7
    H19b .0045 .3254 .4443 5
    H19c .0321 .4266 .4424 5
    H20b .1774 .4175 .5998 6
    H20c .0992 .3655 .5708 6
    H21b .5379 .2007 .1357 8
    H21c .4599 .2679 .1515 8
    H22b .7718 .2270 .2033 7
    H22c .7393 .2182 .1458 7