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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005677.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_2005677
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2837
_journal_page_last 	2839
_publ_section_title
;
A Highly Strained Tertiary Acetate: 2,2'-Spirobiadamant-1-yl Acetate
;
_chemical_formula_iupac 	'C21 H30 O2'
_chemical_formula_sum 	'C21 H30 O2'
_chemical_formula_structural 	'C21 H30 O2'
_chemical_formula_weight 	314.47
_symmetry_cell_setting 	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x,y+1/2,-z+1/2'
 'x,-y+1/2,z+1/2'
_symmetry_space_group_name_H-M 	'P 21/c'
_cell_length_a 	7.267(2)
_cell_length_b 	17.837(7)
_cell_length_c 	12.975(7)
_cell_angle_alpha 	90.
_cell_angle_beta 	98.78(3)
_cell_angle_gamma 	90.
_cell_volume 	1662.1(1.2)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.26
_cell_measurement_temperature 	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) 0.0921(2) 0.6358(1) 0.8014(1) 0.0383
 O(2) 0.3032(3) 0.7306(1) 0.8220(2) 0.0598
 C(1) -0.0274(3) 0.6624(1) 0.7066(2) 0.0344
 C(2) -0.1791(3) 0.5997(1) 0.6753(2) 0.0301
 C(3) -0.2996(4) 0.6335(2) 0.5748(2) 0.0386
 C(4) -0.3905(4) 0.7077(2) 0.5971(2) 0.0455
 C(5) -0.2397(4) 0.7658(2) 0.6322(2) 0.0475
 C(6) -0.1220(4) 0.7775(2) 0.5459(2) 0.0483
 C(7) -0.0329(4) 0.7034(2) 0.5216(2) 0.0439
 C(8) 0.0893(4) 0.6748(2) 0.6194(2) 0.0393
 C(9) -0.1173(4) 0.7366(1) 0.7301(2) 0.0399
 C(10) -0.1845(4) 0.6459(2) 0.4870(2) 0.0427
 C(11) -0.3057(3) 0.5833(1) 0.7600(2) 0.0359
 C(12) -0.4675(4) 0.5317(2) 0.7140(2) 0.0434
 C(13) -0.3919(4) 0.4572(2) 0.6814(2) 0.0474
 C(14) -0.2886(4) 0.4181(2) 0.7778(3) 0.0492
 C(15) -0.1273(4) 0.4682(2) 0.8270(2) 0.0445
 C(16) 0.0034(4) 0.4813(2) 0.7464(2) 0.0416
 C(17) -0.0982(4) 0.5217(1) 0.6502(2) 0.0381
 C(18) -0.2033(4) 0.5434(2) 0.8569(2) 0.0381
 C(19) -0.2580(4) 0.4691(2) 0.6026(2) 0.0456
 C(20) 0.2436(4) 0.6725(2) 0.8500(2) 0.0426
 C(21) 0.3257(5) 0.6300(2) 0.9430(2) 0.0520
 H(31) -0.394(4) 0.597(2) 0.548(2) 0.052(1)
 H(41) -0.461(4) 0.703(2) 0.649(2) 0.052(1)
 H(42) -0.468(4) 0.725(1) 0.530(2) 0.052(1)
 H(51) -0.294(4) 0.814(2) 0.654(2) 0.052(1)
 H(61) -0.030(4) 0.816(2) 0.569(2) 0.052(1)
 H(62) -0.195(4) 0.798(1) 0.481(2) 0.052(1)
 H(71) 0.044(4) 0.712(1) 0.462(2) 0.052(1)
 H(81) 0.147(4) 0.629(2) 0.606(2) 0.052(1)
 H(82) 0.175(4) 0.711(2) 0.645(2) 0.052(1)
 H(91) -0.183(4) 0.732(2) 0.788(2) 0.052(1)
 H(92) -0.025(4) 0.771(2) 0.756(2) 0.052(1)
 H(101) -0.132(4) 0.595(2) 0.463(2) 0.052(1)
 H(102) -0.261(4) 0.665(2) 0.427(2) 0.052(1)
 H(111) -0.356(4) 0.631(2) 0.784(2) 0.052(1)
 H(121) -0.541(4) 0.525(1) 0.774(2) 0.052(1)
 H(122) -0.541(4) 0.556(2) 0.656(2) 0.052(1)
 H(131) -0.486(4) 0.426(2) 0.647(2) 0.052(1)
 H(141) -0.367(4) 0.411(1) 0.832(2) 0.052(1)
 H(142) -0.242(4) 0.369(2) 0.757(2) 0.052(1)
 H(151) -0.057(4) 0.444(1) 0.894(2) 0.052(1)
 H(161) 0.110(4) 0.510(2) 0.779(2) 0.052(1)
 H(162) 0.043(4) 0.432(2) 0.720(2) 0.052(1)
 H(171) -0.016(4) 0.528(1) 0.596(2) 0.052(1)
 H(181) -0.282(4) 0.534(1) 0.906(2) 0.052(1)
 H(182) -0.102(4) 0.575(2) 0.897(2) 0.052(1)
 H(191) -0.317(4) 0.489(2) 0.536(2) 0.052(1)
 H(192) -0.203(4) 0.420(2) 0.585(2) 0.052(1)
 H(211) 0.279(4) 0.575(2) 0.944(2) 0.052(1)
 H(212) 0.289(4) 0.649(2) 0.996(2) 0.052(1)
 H(213) 0.446(4) 0.638(2) 0.961(2) 0.052(1)