#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101346.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_2101346
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_paper_doi               10.1107/S0108768195000899
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C41.5 H35 O5 P'
_chemical_formula_weight         644.71
_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                 98.81(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.546(2)
_cell_length_b                   28.164(5)
_cell_length_c                   14.368(2)
_cell_volume                     3417.4(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.05
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1356
_cod_data_source_file            cr0486.cif
_cod_data_source_block           cr0486b
_cod_original_cell_volume        3417(2)
_cod_database_code               2101346
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
_atom_site_occupancy
P(1) .02970(10) .02975(4) .32040(7) 1.0
O(1) .2241(4) .11980(10) .5212(2) 1.0
O(2) .3445(4) .16230(10) .4211(2) 1.0
O(3) .6627(3) .20990(10) .5012(2) 1.0
O(4) .5211(4) .27470(10) .4590(3) 1.0
O(5) .1334(3) .05560(10) .3964(2) 1.0
C(1) .4009(6) .1556(2) .8238(3) 1.0
C(2) .5262(7) .1604(2) .8969(3) 1.0
C(3) .6344(7) .1965(2) .8969(4) 1.0
C(4) .6234(5) .2287(2) .8238(4) 1.0
C(4A) .4984(5) .22460(10) .7504(3) 1.0
C(5) .2393(6) .3213(2) .6732(3) 1.0
C(6) .0818(7) .3308(2) .6806(4) 1.0
C(7) -.0217(7) .2939(2) .6839(4) 1.0
C(8) .0270(5) .2468(2) .6799(3) 1.0
C(8A) .1829(5) .23790(10) .6691(3) 1.0
C(9) .2588(5) .18910(10) .6644(3) 1.0
C(9A) .3892(5) .18770(10) .7498(3) 1.0
C(10) .4578(5) .25780(10) .6658(3) 1.0
C(10A) .2897(5) .27510(10) .6697(3) 1.0
C(11) .3424(4) .19050(10) .5764(3) 1.0
C(12) .4469(4) .22590(10) .5786(3) 1.0
C(13) .3054(5) .15640(10) .4984(3) 1.0
C(14) .5442(5) .2390(2) .5047(2) 1.0
C(15) .7660(7) .2210(3) .4301(4) 1.0
C(16) .8969(7) .1869(2) .4448(5) 1.0
C(17) -.1718(4) .02650(10) .3411(2) 1.0
C(18) -.2586(6) .0679(2) .3372(3) 1.0
C(19) -.4106(6) .0679(2) .3597(4) 1.0
C(20) -.4774(6) .0266(2) .3820(3) 1.0
C(21) -.3945(6) -.0151(2) .3853(4) 1.0
C(22) -.2414(6) -.0157(2) .3640(3) 1.0
C(23) .0986(4) -.02990(10) .3099(3) 1.0
C(24) .1794(6) -.0513(2) .3879(3) 1.0
C(25) .2398(6) -.0963(2) .3864(4) 1.0
C(26) .2192(6) -.1208(2) .3041(4) 1.0
C(27) .1370(10) -.1006(2) .2262(4) 1.0
C(28) .0772(8) -.0553(2) .2276(4) 1.0
C(29) .0237(4) .05930(10) .2089(3) 1.0
C(30) .1360(5) .0939(2) .2008(4) 1.0
C(31) .1334(7) .1178(2) .1159(4) 1.0
C(32) .0192(8) .1075(2) .0409(4) 1.0
C(33) -.0932(7) .0736(2) .0480(4) 1.0
C(34) -.0915(5) .0498(2) .1323(3) 1.0
C(35) .528(6) .006(2) .9450(10) 1.0
C(36) .4030(10) .0333(4) .994(2) 1.0
C(37) .566(3) -.0020(10) .877(2) 1.0
C(38) .478(3) .0328(6) .868(2) 0.5
H(1O) .193(5) .098(2) .466(3) 1.0
H(1) .315(5) .125(2) .822(3) 1.0
H(2) .5372 .1382 .9496 1.0
H(3) .721(6) .198(2) .944(3) 1.0
H(4) .695(5) .2570(10) .823(3) 1.0
H(5) .314(4) .3490(10) .673(2) 1.0
H(6) .042(5) .366(2) .680(3) 1.0
H(7) -.134(5) .304(2) .695(3) 1.0
H(8) -.041(4) .2210(10) .681(3) 1.0
H(9) .185(4) .1610(10) .664(2) 1.0
H(10) .538(4) .2870(10) .668(2) 1.0
H(15A) .810(7) .260(2) .446(4) 1.0
H(15B) .700(6) .211(2) .381(4) 1.0
H(16A) .965(5) .190(2) .400(3) 1.0
H(16B) .967(8) .182(3) .503(5) 1.0
H(16C) .847(7) .145(2) .434(4) 1.0
H(18) -.205(4) .0940(10) .330(2) 1.0
H(19) -.456(5) .0970(10) .355(3) 1.0
H(20) -.580(5) .0260(10) .403(3) 1.0
H(21) -.437(5) -.045(2) .401(3) 1.0
H(22) -.186(4) -.0460(10) .366(3) 1.0
H(24) .193(5) -.0360(10) .441(3) 1.0
H(25) .295(5) -.1110(10) .445(3) 1.0
H(26) .253(5) -.1510(10) .299(3) 1.0
H(27) .111(7) -.117(2) .178(4) 1.0
H(28) .008(7) -.043(2) .174(4) 1.0
H(30) .215(4) .1030(10) .253(2) 1.0
H(31) .214(5) .141(2) .112(3) 1.0
H(32) .024(5) .121(2) -.012(3) 1.0
H(33) -.174(5) .062(2) -.002(3) 1.0
H(34) -.174(5) .0230(10) .130(3) 1.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(5) P(1) C(17) 112.5(2)
O(5) P(1) C(23) 110.7(2)
O(5) P(1) C(29) 111.1(2)
C(17) P(1) C(23) 107.5(2)
C(17) P(1) C(29) 105.9(2)
C(23) P(1) C(29) 108.9(2)
C(14) O(3) C(15) 116.1(4)
C(2) C(1) C(9A) 118.4(5)
C(1) C(2) C(3) 120.8(5)
C(2) C(3) C(4) 121.3(5)
C(3) C(4) C(4A) 118.5(5)
C(4) C(4A) C(9A) 120.2(4)
C(4) C(4A) C(10) 127.4(4)
C(9A) C(4A) C(10) 112.3(3)
C(6) C(5) C(10A) 119.8(5)
C(5) C(6) C(7) 119.6(5)
C(6) C(7) C(8) 121.4(5)
C(7) C(8) C(8A) 118.3(5)
C(8) C(8A) C(9) 126.2(4)
C(8) C(8A) C(10A) 120.3(4)
C(9) C(8A) C(10A) 113.3(3)
C(8A) C(9) C(9A) 104.5(3)
C(8A) C(9) C(11) 105.5(3)
C(9A) C(9) C(11) 106.7(3)
C(1) C(9A) C(4A) 120.7(4)
C(1) C(9A) C(9) 126.3(4)
C(4A) C(9A) C(9) 112.9(4)
C(4A) C(10) C(10A) 105.4(3)
C(4A) C(10) C(12) 105.7(3)
C(10A) C(10) C(12) 106.1(3)
C(5) C(10A) C(8A) 120.3(4)
C(5) C(10A) C(10) 127.3(4)
C(8A) C(10A) C(10) 112.4(3)
C(9) C(11) C(12) 113.0(3)
C(9) C(11) C(13) 122.3(3)
C(12) C(11) C(13) 124.6(4)
C(10) C(12) C(11) 114.4(4)
C(10) C(12) C(14) 117.9(3)
C(11) C(12) C(14) 127.7(4)
O(1) C(13) O(2) 124.4(4)
O(1) C(13) C(11) 112.4(4)
O(2) C(13) C(11) 123.2(4)
O(3) C(14) O(4) 124.5(4)
O(3) C(14) C(12) 113.1(4)
O(4) C(14) C(12) 122.2(4)
O(3) C(15) C(16) 106.5(5)
P(1) C(17) C(18) 118.3(3)
P(1) C(17) C(22) 122.7(3)
C(18) C(17) C(22) 119.0(4)
C(17) C(18) C(19) 120.6(5)
C(18) C(19) C(20) 119.9(5)
C(19) C(20) C(21) 120.6(5)
C(20) C(21) C(22) 120.2(5)
C(17) C(22) C(21) 119.6(5)
P(1) C(23) C(24) 118.4(3)
P(1) C(23) C(28) 124.0(3)
C(24) C(23) C(28) 117.6(4)
C(23) C(24) C(25) 122.7(4)
C(24) C(25) C(26) 119.1(5)
C(25) C(26) C(27) 119.2(5)
C(26) C(27) C(28) 121.7(6)
C(23) C(28) C(27) 119.7(5)
P(1) C(29) C(30) 118.4(3)
P(1) C(29) C(34) 122.5(3)
C(30) C(29) C(34) 119.1(4)
C(29) C(30) C(31) 119.8(4)
C(30) C(31) C(32) 120.1(5)
C(31) C(32) C(33) 120.8(5)
C(32) C(33) C(34) 119.4(5)
C(29) C(34) C(33) 120.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(1) O(5) 1.487(3)
P(1) C(17) 1.794(4)
P(1) C(23) 1.795(4)
P(1) C(29) 1.799(4)
O(1) C(13) 1.313(5)
O(2) C(13) 1.219(6)
O(3) C(14) 1.309(5)
O(3) C(15) 1.482(7)
O(4) C(14) 1.200(6)
C(1) C(2) 1.387(7)
C(1) C(9A) 1.386(6)
C(2) C(3) 1.374(9)
C(3) C(4) 1.381(8)
C(4) C(4A) 1.387(6)
C(4A) C(9A) 1.397(6)
C(4A) C(10) 1.530(6)
C(5) C(6) 1.391(8)
C(5) C(10A) 1.374(6)
C(6) C(7) 1.369(8)
C(7) C(8) 1.395(8)
C(8) C(8A) 1.388(6)
C(8A) C(9) 1.526(6)
C(8A) C(10A) 1.389(6)
C(9) C(9A) 1.527(5)
C(9) C(11) 1.544(6)
C(10) C(10A) 1.526(6)
C(10) C(12) 1.533(6)
C(11) C(12) 1.338(5)
C(11) C(13) 1.473(6)
C(12) C(14) 1.491(6)
C(15) C(16) 1.465(9)
C(17) C(18) 1.378(6)
C(17) C(22) 1.390(6)
C(18) C(19) 1.386(8)
C(19) C(20) 1.355(9)
C(20) C(21) 1.370(9)
C(21) C(22) 1.388(7)
C(23) C(24) 1.364(6)
C(23) C(28) 1.369(7)
C(24) C(25) 1.370(7)
C(25) C(26) 1.357(8)
C(26) C(27) 1.351(8)
C(27) C(28) 1.377(9)
C(29) C(30) 1.385(6)
C(29) C(34) 1.386(5)
C(30) C(31) 1.390(8)
C(31) C(32) 1.370(8)
C(32) C(33) 1.369(9)
C(33) C(34) 1.383(7)
