#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000831.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000831
loop_
_publ_author_name
'Yasui, M.'
'Tsuchiya, T.'
'Iwasaki, F.'
'Nakayama, J.'
_publ_section_title
;
 Structure of
 2,3,-di-<i>tert</i>-butyl-5,6,7,8-<i>endo</i>-tetrakis(hydroxymethyl)bicyclo[2.2.2]oct-2-ene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1065
_journal_page_last               1068
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H36 O4'
_chemical_formula_sum            'C20 H36 O4'
_chemical_formula_weight         340.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.056(9)
_cell_length_b                   13.127(3)
_cell_length_c                   10.068(2)
_cell_volume                     3840(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      1.174
_exptl_crystal_F_000             1504
_[local]_cod_data_source_file    as0535.cif
_[local]_cod_data_source_block   as0535a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .17080(10) -.0661(3) .2801(3)
C(2) .12010(10) -.0355(3) .2658(3)
C(3) .11540(10) .0619(3) .2225(3)
C(4) .16180(10) .1063(3) .1762(3)
C(5) .19810(10) .1135(3) .2895(3)
C(6) .19590(10) .0130(3) .3700(4)
C(7) .19630(10) -.0642(3) .1441(3)
C(8) .18260(10) .0339(3) .0706(3)
C(20) .08400(10) -.1176(3) .3054(4)
C(21) .0705(2) -.1096(5) .4545(5)
C(22) .0418(2) -.1181(4) .2167(7)
C(23) .1036(2) -.2265(4) .2930(6)
C(30) .07270(10) .1344(3) .2107(4)
C(31) .0876(2) .2467(4) .2005(6)
C(32) .0422(2) .1284(4) .3356(5)
C(33) .0441(2) .1154(4) .0844(5)
C(50) .19590(10) .2121(3) .3688(4)
C(60) .17400(10) .0236(3) .5065(4)
C(70) .19090(10) -.1611(3) .0635(4)
C(80) .15070(10) .0230(3) -.0496(4)
O(5) .20570(10) .2982(2) .2843(3)
O(6) .17930(10) -.0696(2) .5783(2)
O(7) .21580(10) -.2406(2) .1289(3)
O(8) .17640(10) .0050(2) -.1696(3)
H(1) .1750(10) -.139(2) .322(3)
H(211) .044(2) -.171(4) .468(5)
H(212) .099(2) -.131(4) .507(5)
H(213) .058(2) -.059(4) .474(5)
H(221) .021(2) -.164(3) .250(5)
H(222) .056(2) -.154(4) .133(6)
H(223) .026(2) -.063(5) .211(6)
H(231) .0800(10) -.277(3) .312(5)
H(232) .119(2) -.245(5) .211(6)
H(233) .124(2) -.233(4) .361(5)
H(311) .099(2) .251(5) .123(6)
H(312) .057(2) .295(4) .214(5)
H(313) .108(2) .262(5) .275(6)
H(321) .014(2) .183(4) .324(5)
H(322) .030(2) .048(5) .361(6)
H(323) .058(2) .153(5) .400(6)
H(331) .059(2) .107(6) .018(7)
H(332) .015(2) .171(5) .067(6)
H(333) .023(3) .064(6) .124(7)
H(4) .1570(10) .170(2) .134(3)
H(5) .2310(10) .115(2) .244(3)
H(501) .2190(10) .211(2) .434(3)
H(502) .1620(10) .221(2) .401(3)
H(51) .231(2) .285(3) .243(4)
H(6) .2270(10) -.012(2) .381(3)
H(601) .1900(10) .078(2) .554(3)
H(602) .1400(10) .041(3) .503(3)
H(61) .1670(10) -.067(3) .653(4)
H(7) .2290(10) -.060(2) .164(3)
H(701) .1580(10) -.185(2) .054(3)
H(702) .2040(10) -.151(2) -.020(3)
H(71) .2070(10) -.291(2) .099(3)
H(8) .2100(10) .068(2) .038(3)
H(801) .1310(10) .084(2) -.063(3)
H(802) .1280(10) -.040(2) -.042(3)
H(81) .1850(10) .056(3) -.188(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.533(5)
C(1) C(6) 1.559(5)
C(1) C(7) 1.558(5)
C(2) C(3) 1.357(5)
C(2) C(20) 1.556(6)
C(3) C(4) 1.541(5)
C(3) C(30) 1.570(5)
C(4) C(5) 1.555(5)
C(4) C(8) 1.549(5)
C(5) C(6) 1.550(5)
C(5) C(50) 1.523(5)
C(6) C(60) 1.521(6)
C(7) C(8) 1.538(5)
C(7) C(70) 1.517(5)
C(8) C(80) 1.530(5)
C(20) C(21) 1.555(7)
C(20) C(22) 1.516(8)
C(20) C(23) 1.543(7)
C(30) C(31) 1.539(8)
C(30) C(32) 1.540(7)
C(30) C(33) 1.540(7)
C(50) O(5) 1.442(5)
C(60) O(6) 1.429(5)
C(70) O(7) 1.430(5)
C(80) O(8) 1.439(5)
C(1) H(1) 1.05(3)
C(4) H(4) 0.95(3)
C(5) H(5) 1.07(3)
C(6) H(6) 0.98(3)
C(7) H(7) 0.97(3)
C(8) H(8) 0.97(3)
C(21) H(211) 1.12(6)
C(21) H(212) 1.03(5)
C(21) H(213) 0.78(6)
C(22) H(221) 0.91(5)
C(22) H(222) 1.05(6)
C(22) H(223) 0.85(6)
C(23) H(231) 0.98(5)
C(23) H(232) 0.97(7)
C(23) H(233) 0.91(5)
C(31) H(311) 0.86(6)
C(31) H(312) 1.10(5)
C(31) H(313) 0.97(6)
C(32) H(321) 1.10(5)
C(32) H(322) 1.14(6)
C(32) H(323) 0.86(6)
C(33) H(331) 0.80(8)
C(33) H(332) 1.12(6)
C(33) H(333) 0.99(7)
C(50) H(501) 0.93(3)
C(50) H(502) 1.04(3)
C(60) H(601) 0.97(3)
C(60) H(602) 1.01(3)
C(70) H(701) 1.02(3)
C(70) H(702) 0.94(3)
C(80) H(801) 1.00(3)
C(80) H(802) 1.06(3)
O(5) H(51) 0.86(4)
O(6) H(61) 0.83(4)
O(7) H(71) 0.77(3)
O(8) H(81) 0.74(4)
_cod_database_code 2000831