#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101345.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_2101345
loop_
_publ_author_name
'Jones, R.'
'Liu, Z.'
'Scheffer, J. R.'
'Trotter, J.'
_publ_section_title
;
 Crystal structures and photochemistry of triphenylphosphine oxide
 complexes of ethyl hydrogen
 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              888
_journal_page_last               892
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C38 H31 O5 P'
_chemical_formula_weight         598.63
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.210(10)
_cell_angle_beta                 98.680(10)
_cell_angle_gamma                68.700(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5010(10)
_cell_length_b                   14.8450(10)
_cell_length_c                   8.5190(6)
_cell_volume                     1549.6(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             628
_[local]_cod_data_source_file    cr0486.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P(1) .37539(4) .22740(4) .36124(7)
O(1) .2730(2) .46970(10) .1613(2)
O(2) .2286(2) .56680(10) .3941(2)
O(3) .39960(10) .60430(10) .1786(2)
O(4) .37020(10) .71550(10) .0211(2)
O(5) .32660(10) .31420(10) .2799(2)
C(1) -.0292(2) .6027(2) -.1364(3)
C(2) -.0438(2) .5964(2) -.3037(3)
C(3) .0018(2) .6433(2) -.3789(3)
C(4) .0625(2) .6979(2) -.2904(3)
C(4A) .0773(2) .7045(2) -.1255(3)
C(5) .0429(2) .9288(2) .1586(3)
C(6) -.0285(2) .9805(2) .2740(4)
C(7) -.0732(2) .9329(2) .3481(3)
C(8) -.0486(2) .8318(2) .3093(3)
C(8A) .0217(2) .78030(10) .1926(2)
C(9) .0590(2) .67000(10) .1329(2)
C(9A) .0318(2) .65630(10) -.0492(2)
C(10) .1421(2) .7587(2) -.0071(3)
C(10A) .0672(2) .82820(10) .1165(3)
C(11) .1809(2) .63460(10) .1556(2)
C(12) .2245(2) .68160(10) .0841(3)
C(13) .2331(2) .55410(10) .2528(3)
C(14) .3383(2) .6696(2) .0885(3)
C(15) .5132(2) .5875(2) .1950(4)
C(16) .5645(3) .5089(3) .2935(6)
C(17) .3536(2) .12110(10) .2372(2)
C(18) .2496(2) .1329(2) .1722(3)
C(19) .2274(2) .0564(2) .0684(3)
C(20) .3069(3) -.0324(2) .0312(3)
C(21) .4092(2) -.0451(2) .0956(3)
C(22) .4333(2) .0317(2) .1981(3)
C(23) .5162(2) .20210(10) .4102(2)
C(24) .5668(2) .2453(2) .3336(3)
C(25) .6721(2) .2357(2) .3773(4)
C(26) .7286(2) .1828(2) .4950(3)
C(27) .6813(2) .1383(2) .5692(3)
C(28) .5753(2) .1481(2) .5282(3)
C(29) .3192(2) .2447(2) .5484(3)
C(30) .3307(2) .1668(2) .6240(3)
C(31) .2981(2) .1841(3) .7772(4)
C(32) .2528(2) .2784(3) .8542(4)
C(33) .2362(2) .3562(3) .7789(4)
C(34) .2699(2) .3399(2) .6255(3)
H(1O) .298(3) .414(3) .223(4)
H(1) -.062(2) .5680(10) -.084(2)
H(2) -.087(2) .555(2) -.368(3)
H(3) -.006(2) .638(2) -.496(3)
H(4) .094(2) .730(2) -.337(3)
H(5) .078(2) .961(2) .105(3)
H(6) -.042(2) 1.050(2) .305(3)
H(7) -.121(2) .968(2) .427(3)
H(8) -.079(2) .797(2) .364(3)
H(9) .028(2) .6350(10) .184(2)
H(10) .174(2) .7920(10) -.059(2)
H(15A) .543(3) .570(2) .081(4)
H(15B) .523(2) .652(2) .238(3)
H(16A) .642(3) .491(2) .304(4)
H(16B) .542(3) .453(3) .254(4)
H(16C) .529(3) .526(3) .408(5)
H(18) .193(2) .193(2) .199(3)
H(19) .157(2) .061(2) .019(3)
H(20) .293(2) -.090(2) -.038(3)
H(21) .465(2) -.105(2) .073(3)
H(22) .505(2) .023(2) .239(3)
H(24) .529(2) .282(2) .248(3)
H(25) .707(2) .271(2) .326(4)
H(26) .803(2) .178(2) .523(3)
H(27) .724(2) .096(2) .651(3)
H(28) .542(2) .121(2) .582(3)
H(30) .360(2) .102(2) .563(3)
H(31) .304(2) .125(2) .821(4)
H(32) .233(2) .291(2) .965(4)
H(33) .206(2) .422(2) .827(4)
H(34) .266(2) .389(2) .575(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) H(1O) 1.000
C(1) H(1) 1.000
C(2) H(2) 1.021
C(3) H(3) 0.975
C(4) H(4) 0.919
C(5) H(5) 0.991
C(6) H(6) 0.959
C(7) H(7) 0.938
C(8) H(8) 0.991
C(9) H(9) 0.966
C(10) H(10) 0.962
C(15) H(15A) 1.055
C(15) H(15B) 1.000
C(16) H(16A) 0.973
C(16) H(16B) 0.962
C(16) H(16C) 1.095
C(18) H(18) 0.947
C(19) H(19) 0.967
C(20) H(20) 0.991
C(21) H(21) 0.942
C(22) H(22) 0.951
C(24) H(24) 0.977
C(25) H(25) 1.019
C(26) H(26) 0.981
C(27) H(27) 1.005
C(28) H(28) 0.917
C(30) H(30) 0.962
C(31) H(31) 0.991
C(32) H(32) 0.984
C(33) H(33) 0.943
C(34) H(34) 0.899
P(1) O(5) 1.483(2)
P(1) C(17) 1.798(2)
P(1) C(23) 1.800(2)
P(1) C(29) 1.799(2)
O(1) C(13) 1.301(2)
O(2) C(13) 1.187(3)
O(3) C(14) 1.325(3)
O(3) C(15) 1.451(3)
O(4) C(14) 1.197(4)
C(1) C(2) 1.396(3)
C(1) C(9A) 1.381(3)
C(2) C(3) 1.377(5)
C(3) C(4) 1.391(4)
C(4) C(4A) 1.377(3)
C(4A) C(9A) 1.396(4)
C(4A) C(10) 1.528(3)
C(5) C(6) 1.384(4)
C(5) C(10A) 1.386(3)
C(6) C(7) 1.369(5)
C(7) C(8) 1.390(4)
C(8) C(8A) 1.382(3)
C(8A) C(9) 1.523(3)
C(8A) C(10A) 1.390(4)
C(9) C(9A) 1.527(3)
C(9) C(11) 1.530(3)
C(10) C(10A) 1.516(3)
C(10) C(12) 1.530(3)
C(11) C(12) 1.337(4)
C(11) C(13) 1.497(3)
C(12) C(14) 1.477(3)
C(15) C(16) 1.482(6)
C(17) C(18) 1.391(3)
C(17) C(22) 1.383(3)
C(18) C(19) 1.380(4)
C(19) C(20) 1.373(4)
C(20) C(21) 1.368(4)
C(21) C(22) 1.390(4)
C(23) C(24) 1.389(4)
C(23) C(28) 1.387(3)
C(24) C(25) 1.377(4)
C(25) C(26) 1.368(4)
C(26) C(27) 1.361(5)
C(27) C(28) 1.382(4)
C(29) C(30) 1.389(4)
C(29) C(34) 1.388(3)
C(30) C(31) 1.383(4)
C(31) C(32) 1.369(5)
C(32) C(33) 1.370(6)
C(33) C(34) 1.393(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(20) C(21) C(22) 120.2(2)
C(17) C(22) C(21) 120.1(2)
P(1) C(23) C(24) 117.9(2)
P(1) C(23) C(28) 123.7(2)
C(24) C(23) C(28) 118.2(2)
C(23) C(24) C(25) 120.3(3)
C(24) C(25) C(26) 120.6(4)
C(25) C(26) C(27) 120.1(3)
C(26) C(27) C(28) 120.1(3)
C(23) C(28) C(27) 120.8(3)
P(1) C(29) C(30) 122.3(2)
P(1) C(29) C(34) 118.4(2)
C(30) C(29) C(34) 119.1(2)
C(29) C(30) C(31) 120.4(2)
C(30) C(31) C(32) 120.0(4)
C(31) C(32) C(33) 120.6(3)
C(32) C(33) C(34) 119.9(3)
C(29) C(34) C(33) 119.9(3)
O(5) P(1) C(17) 110.83(9)
O(5) P(1) C(23) 111.40(10)
O(5) P(1) C(29) 112.20(10)
C(17) P(1) C(23) 109.53(9)
C(17) P(1) C(29) 106.50(10)
C(23) P(1) C(29) 106.10(10)
C(14) O(3) C(15) 117.2(2)
C(2) C(1) C(9A) 118.8(3)
C(1) C(2) C(3) 120.1(3)
C(2) C(3) C(4) 120.9(2)
C(3) C(4) C(4A) 119.4(3)
C(4) C(4A) C(9A) 119.8(2)
C(4) C(4A) C(10) 127.7(3)
C(9A) C(4A) C(10) 112.5(2)
C(6) C(5) C(10A) 119.1(3)
C(5) C(6) C(7) 120.6(3)
C(6) C(7) C(8) 121.1(3)
C(7) C(8) C(8A) 118.3(3)
C(8) C(8A) C(9) 126.5(2)
C(8) C(8A) C(10A) 120.9(2)
C(9) C(8A) C(10A) 112.6(2)
C(8A) C(9) C(9A) 106.2(2)
C(8A) C(9) C(11) 105.8(2)
C(9A) C(9) C(11) 105.3(2)
C(1) C(9A) C(4A) 121.0(2)
C(1) C(9A) C(9) 126.6(2)
C(4A) C(9A) C(9) 112.4(2)
C(4A) C(10) C(10A) 106.4(2)
C(4A) C(10) C(12) 105.8(2)
C(10A) C(10) C(12) 105.6(2)
C(5) C(10A) C(8A) 120.0(2)
C(5) C(10A) C(10) 127.3(3)
C(8A) C(10A) C(10) 112.8(2)
C(9) C(11) C(12) 113.9(2)
C(9) C(11) C(13) 116.3(2)
C(12) C(11) C(13) 129.9(2)
C(10) C(12) C(11) 113.3(2)
C(10) C(12) C(14) 118.5(2)
C(11) C(12) C(14) 128.1(2)
O(1) C(13) O(2) 125.5(2)
O(1) C(13) C(11) 111.6(2)
O(2) C(13) C(11) 122.5(2)
O(3) C(14) O(4) 124.5(2)
O(3) C(14) C(12) 111.9(2)
O(4) C(14) C(12) 123.6(2)
O(3) C(15) C(16) 107.0(3)
P(1) C(17) C(18) 116.40(10)
P(1) C(17) C(22) 124.3(2)
C(18) C(17) C(22) 119.2(2)
C(17) C(18) C(19) 120.0(2)
C(18) C(19) C(20) 120.5(3)
C(19) C(20) C(21) 120.0(3)
_cod_database_code 2101345