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#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2104510.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_2104510
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
Space groups P1 and Cc: how are they doing?
;
_journal_coeditor_code BK5088
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 782
_journal_page_last 783
_journal_volume 65
_journal_year 2009
_chemical_formula_moiety 'C21 H18 O3'
_chemical_formula_sum 'C21 H18 O3'
_chemical_formula_weight 318.35
_chemical_name_common
'oxabridged spirocyclic seven-membered-ring system'
_chemical_name_systematic
;
5'-phenyl-2'H-spiro[indene-2,6'-[8]oxabicyclo[3.2.1]octane]-1,2'(3H)-dione
;
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 20.618(13)
_cell_length_b 49.704
_cell_length_c 6.265(4)
_cell_measurement_temperature 293(2)
_cell_volume 6420(6)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_exptl_crystal_colour COLORLESS
_exptl_crystal_density_diffrn 1.317
_exptl_crystal_description RECTANGULAR
_exptl_crystal_F_000 2688
_[local]_cod_data_source_file bk5088.cif
_[local]_cod_data_source_block TASDUN
_[local]_cod_cif_authors_sg_H-M Fdd2
_cod_original_cell_volume 6420(8)
_cod_database_code 2104510
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 0.32742 0.32501 0.10997 1
C2 C 0.29158 0.34027 -0.07005 1
C3 C 0.21714 0.33867 -0.05692 1
C4 C 0.19202 0.33581 0.16638 1
C5 C 0.23678 0.32016 0.31382 1
C6 C 0.31661 0.29353 0.11825 1
C7 C 0.24826 0.29188 0.22383 1
O1 O 0.29932 0.33298 0.31068 1
C8 C 0.31648 0.27876 -0.09740 1
C9 C 0.36280 0.25630 -0.08237 1
C10 C 0.37565 0.23638 -0.23559 1
C11 C 0.42110 0.21690 -0.18534 1
C12 C 0.45180 0.21725 0.01298 1
C13 C 0.43854 0.23654 0.16512 1
C14 C 0.39268 0.25655 0.11581 1
C15 C 0.36928 0.27908 0.25410 1
O2 O 0.13943 0.34402 0.22443 1
O3 O 0.28266 0.28406 -0.25036 1
C16 C 0.39816 0.33332 0.10735 1
C17 C 0.43494 0.32891 -0.07453 1
C18 C 0.50006 0.33694 -0.08256 1
C19 C 0.52776 0.34922 0.09066 1
C20 C 0.49195 0.35342 0.27188 1
C21 C 0.42722 0.34565 0.27992 1
H1 H 0.3040 0.3597 -0.0469 1
H2 H 0.3024 0.3341 -0.2159 1
H3 H 0.2022 0.3229 -0.1270 1
H4 H 0.1965 0.3568 -0.1358 1
H5 H 0.2228 0.3190 0.4574 1
H6 H 0.2176 0.2879 0.1135 1
H7 H 0.2514 0.2799 0.3370 1
H8 H 0.3524 0.2362 -0.3785 1
H9 H 0.4250 0.2040 -0.3056 1
H10 H 0.4860 0.2020 0.0350 1
H11 H 0.4555 0.2348 0.3041 1
H12 H 0.3532 0.2730 0.3959 1
H13 H 0.3995 0.2915 0.2883 1
H14 H 0.4151 0.3209 -0.2048 1
H15 H 0.5205 0.3355 -0.2194 1
H16 H 0.5719 0.3552 0.0840 1
H17 H 0.5105 0.3603 0.3898 1
H18 H 0.4050 0.3488 0.4054 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C5 104.52 yes
O1 C1 C2 108.03 yes
O1 C1 C6 100.77 yes
O1 C1 C16 108.76 yes
C2 C1 C6 116.21 no
C2 C1 C16 108.55 no
C6 C1 C16 113.93 no
C1 C2 C3 114.33 no
C2 C3 C4 113.54 no
O2 C4 C3 123.80 yes
O2 C4 C5 122.15 yes
C3 C4 C5 113.96 no
O1 C5 C4 108.02 yes
O1 C5 C7 105.23 yes
C4 C5 C7 109.85 no
C1 C6 C7 101.15 no
C1 C6 C8 116.35 no
C1 C6 C15 112.11 no
C7 C6 C8 110.25 no
C7 C6 C15 112.00 no
C8 C6 C15 105.16 no
C5 C7 C6 104.32 no
O3 C8 C6 126.22 yes
O3 C8 C9 125.99 yes
C6 C8 C9 107.74 no
C8 C9 C10 127.83 no
C8 C9 C14 109.81 no
C10 C9 C14 122.33 no
C9 C10 C11 117.75 no
C10 C11 C12 120.09 no
C11 C12 C13 122.30 no
C12 C13 C14 118.23 no
C9 C14 C13 119.28 no
C9 C14 C15 112.47 no
C13 C14 C15 128.24 no
C6 C15 C14 104.71 no
C1 C16 C17 119.48 no
C1 C16 C21 122.03 no
C17 C16 C21 118.48 no
C16 C17 C18 120.57 no
C17 C18 C19 119.86 no
C18 C19 C20 119.98 no
C19 C20 C21 120.33 no
C16 C21 C20 120.79 no
C1 C2 H1 104.00 no
C1 C2 H2 114.00 no
C3 C2 H1 107.00 no
C3 C2 H2 105.00 no
H1 C2 H2 112.00 no
C2 C3 H3 110.00 no
C2 C3 H4 108.00 no
C4 C3 H3 104.00 no
C4 C3 H4 111.00 no
H3 C3 H4 110.00 no
O1 C5 H5 108.00 no
C4 C5 H5 115.00 no
C7 C5 H5 110.00 no
C5 C7 H6 111.00 no
C5 C7 H7 109.00 no
C6 C7 H6 108.00 no
C6 C7 H7 107.00 no
H6 C7 H7 118.00 no
C9 C10 H8 121.00 no
C11 C10 H8 121.00 no
C10 C11 H9 110.00 no
C12 C11 H9 130.00 no
C11 C12 H10 115.00 no
C13 C12 H10 123.00 no
C12 C13 H11 120.00 no
C14 C13 H11 121.00 no
C6 C15 H12 113.00 no
C6 C15 H13 107.00 no
C14 C15 H12 113.00 no
C14 C15 H13 115.00 no
H12 C15 H13 103.00 no
C16 C17 H14 121.00 no
C18 C17 H14 119.00 no
C17 C18 H15 116.00 no
C19 C18 H15 124.00 no
C18 C19 H16 120.00 no
C20 C19 H16 120.00 no
C19 C20 H17 121.00 no
C21 C20 H17 119.00 no
C16 C21 H18 122.00 no
C20 C21 H18 117.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.4401 yes
O1 C5 1.4384 yes
O2 C4 1.2143 yes
O3 C8 1.2141 yes
C1 C2 1.5470 no
C1 C6 1.5813 no
C1 C16 1.5160 no
C2 C3 1.5391 no
C3 C4 1.4985 no
C4 C5 1.5199 no
C5 C7 1.5329 no
C6 C7 1.5589 no
C6 C8 1.5376 no
C6 C15 1.5555 no
C8 C9 1.4721 no
C9 C10 1.4043 no
C9 C14 1.3861 no
C10 C11 1.3837 no
C11 C12 1.3945 no
C12 C13 1.3793 no
C13 C14 1.4067 no
C14 C15 1.4958 no
C16 C17 1.3862 no
C16 C21 1.3797 no
C17 C18 1.4016 no
C18 C19 1.3698 no
C19 C20 1.3703 no
C20 C21 1.3903 no
C2 H1 1.0100 no
C2 H2 0.9900 no
C3 H3 0.9500 no
C3 H4 1.1100 no
C5 H5 0.9500 no
C7 H6 0.9600 no
C7 H7 0.9300 no
C10 H8 1.0200 no
C11 H9 0.9900 no
C12 H10 1.0400 no
C13 H11 0.9400 no
C15 H12 1.0000 no
C15 H13 0.9000 no
C17 H14 1.0000 no
C18 H15 0.9600 no
C19 H16 0.9600 no
C20 H17 0.9000 no
C21 H18 0.9200 no