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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/14/2101440.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_2101440
loop_
_publ_author_name
'Jones, R.'
'Rettig, S. J.'
'Scheffer, J. R.'
'Trotter, J.'
'Yang, J.'
_publ_section_title
;
 Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1107/S0108768195005854
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H14 Cl2 O4'
_chemical_formula_weight         389.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.410(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6720(10)
_cell_length_b                   8.217(2)
_cell_length_c                   29.042(2)
_cell_volume                     1829.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    3.44
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             800
_cod_data_source_file            fg0003.cif
_cod_data_source_block           fg0003a
_cod_original_cell_volume        1829.2(4)
_cod_database_code               2101440
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .77215(8) .26670(10) .43411(3)
Cl(2) .02770(10) .88710(10) .42092(3)
O(1) .3473(3) .4258(2) .26058(6)
O(2) .4613(3) .2049(2) .29357(7)
O(3) .0279(2) .2946(3) .29564(7)
O(4) -.1127(2) .4980(3) .32900(7)
C(1) .5585(3) .3023(3) .44924(9)
C(2) .5016(4) .2409(4) .49060(10)
C(3) .3337(5) .2685(4) .50310(10)
C(4) .2195(4) .3605(4) .47534(9)
C(4A) .2775(3) .4216(3) .43440(8)
C(5) .2339(3) .8409(3) .40211(8)
C(6) .3494(4) .9667(3) .39440(10)
C(7) .5124(4) .9331(4) .37940(10)
C(8) .5664(3) .7730(3) .37213(9)
C(8A) .4494(3) .6492(3) .37998(7)
C(9) .4844(3) .4682(3) .37420(8)
C(9A) .4467(3) .3918(3) .42056(7)
C(10) .1735(3) .5268(3) .39995(8)
C(10A) .2821(3) .6806(3) .39454(7)
C(11) .3394(3) .4092(3) .34016(7)
C(12) .1791(3) .4402(3) .35369(7)
C(13) .3885(3) .3318(3) .29604(8)
C(14) .3771(9) .3592(8) .21510(10)
C(15) .0144(3) .4151(3) .32554(8)
C(16) -.1157(5) .2799(9) .2611(2)
H(1) .568(4) .175(4) .5090(10)
H(2) .291(4) .213(4) .5310(10)
H(3) .097(3) .370(3) .4857(9)
H(4) .311(4) 1.078(4) .3990(10)
H(5) .589(4) 1.022(4) .3740(10)
H(6) .687(3) .753(3) .3608(8)
H(7) .599(3) .444(3) .3632(7)
H(8) .054(3) .555(3) .4095(8)
H(9) .306(6) .263(6) .215(2)
H(10) .485(6) .314(6) .211(2)
H(11) .327(7) .431(6) .196(2)
H(12) -.190(6) .238(6) .2860(10)
H(13) -.089(6) .220(5) .239(2)
H(14) -.136(7) .400(8) .249(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(13) O(1) C(14) 116.6(3)
C(15) O(3) C(16) 115.7(3)
Cl(1) C(1) C(2) 119.4(2)
Cl(1) C(1) C(9A) 120.3(2)
C(2) C(1) C(9A) 120.3(3)
C(1) C(2) C(3) 120.0(3)
C(2) C(3) C(4) 120.9(3)
C(3) C(4) C(4A) 118.6(3)
C(4) C(4A) C(9A) 121.4(2)
C(4) C(4A) C(10) 126.4(2)
C(9A) C(4A) C(10) 112.2(2)
Cl(2) C(5) C(6) 119.0(2)
Cl(2) C(5) C(10A) 120.6(2)
C(6) C(5) C(10A) 120.4(3)
C(5) C(6) C(7) 120.0(3)
C(6) C(7) C(8) 121.2(3)
C(7) C(8) C(8A) 118.0(3)
C(8) C(8A) C(9) 125.6(2)
C(8) C(8A) C(10A) 121.8(2)
C(9) C(8A) C(10A) 112.6(2)
C(8A) C(9) C(9A) 105.3(2)
C(8A) C(9) C(11) 104.7(2)
C(9A) C(9) C(11) 106.2(2)
C(1) C(9A) C(4A) 118.7(2)
C(1) C(9A) C(9) 128.0(2)
C(4A) C(9A) C(9) 113.3(2)
C(4A) C(10) C(10A) 105.3(2)
C(4A) C(10) C(12) 106.3(2)
C(10A) C(10) C(12) 105.1(2)
C(5) C(10A) C(8A) 118.6(2)
C(5) C(10A) C(10) 128.3(2)
C(8A) C(10A) C(10) 113.1(2)
C(9) C(11) C(12) 113.8(2)
C(9) C(11) C(13) 119.0(2)
C(12) C(11) C(13) 127.2(2)
C(10) C(12) C(11) 114.2(2)
C(10) C(12) C(15) 119.6(2)
C(11) C(12) C(15) 125.8(2)
O(1) C(13) O(2) 124.5(2)
O(1) C(13) C(11) 111.2(2)
O(2) C(13) C(11) 124.2(2)
O(3) C(15) O(4) 124.5(2)
O(3) C(15) C(12) 112.0(2)
O(4) C(15) C(12) 123.4(2)
C(1) C(2) H(1) 122(2)
C(3) C(2) H(1) 117(2)
C(2) C(3) H(2) 119(2)
C(4) C(3) H(2) 120(2)
C(3) C(4) H(3) 116(2)
C(4A) C(4) H(3) 125(2)
C(5) C(6) H(4) 119(2)
C(7) C(6) H(4) 121(2)
C(6) C(7) H(5) 118(2)
C(8) C(7) H(5) 120(2)
C(7) C(8) H(6) 119.0(10)
C(8A) C(8) H(6) 123.0(10)
C(8A) C(9) H(7) 114.0(10)
C(9A) C(9) H(7) 114.0(10)
C(11) C(9) H(7) 111.0(10)
C(4A) C(10) H(8) 114.0(10)
C(10A) C(10) H(8) 111.0(10)
C(12) C(10) H(8) 114.0(10)
O(1) C(14) H(9) 102(3)
O(1) C(14) H(10) 116(3)
O(1) C(14) H(11) 104(3)
H(9) C(14) H(10) 100(4)
H(9) C(14) H(11) 108(4)
H(10) C(14) H(11) 125(4)
O(3) C(16) H(12) 89(3)
O(3) C(16) H(13) 112(3)
O(3) C(16) H(14) 105(3)
H(12) C(16) H(13) 121(4)
H(12) C(16) H(14) 119(4)
H(13) C(16) H(14) 108(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(1) 1.740(3)
Cl(2) C(5) 1.737(3)
O(1) C(13) 1.315(3)
O(1) C(14) 1.455(4)
O(2) C(13) 1.187(3)
O(3) C(15) 1.324(3)
O(3) C(16) 1.463(4)
O(4) C(15) 1.197(3)
C(1) C(2) 1.391(4)
C(1) C(9A) 1.382(3)
C(2) C(3) 1.371(5)
C(3) C(4) 1.388(4)
C(4) C(4A) 1.381(3)
C(4A) C(9A) 1.397(3)
C(4A) C(10) 1.522(3)
C(5) C(6) 1.386(4)
C(5) C(10A) 1.388(3)
C(6) C(7) 1.370(4)
C(7) C(8) 1.399(4)
C(8) C(8A) 1.382(3)
C(8A) C(9) 1.522(3)
C(8A) C(10A) 1.392(3)
C(9) C(9A) 1.524(3)
C(9) C(11) 1.535(3)
C(10) C(10A) 1.526(3)
C(10) C(12) 1.523(3)
C(11) C(12) 1.331(3)
C(11) C(13) 1.493(3)
C(12) C(15) 1.490(3)
C(2) H(1) 0.90(3)
C(3) H(2) 0.99(3)
C(4) H(3) 1.00(3)
C(6) H(4) 0.97(3)
C(7) H(5) 0.95(3)
C(8) H(6) 1.01(2)
C(9) H(7) 0.97(2)
C(10) H(8) 0.99(2)
C(14) H(9) 0.96(5)
C(14) H(10) 0.92(5)
C(14) H(11) 0.88(5)
C(16) H(12) 1.00(4)
C(16) H(13) 0.85(4)
C(16) H(14) 1.06(6)
