#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000190.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_2000190
loop_
_publ_author_name
'van Eijck, B. P.'
_publ_section_title
;
 Structure of (Z)-1,2-dimesitylvinylene
 bis(mesitylenecarboxylate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2470
_journal_page_last               2472
_journal_paper_doi               10.1107/S0108270191005334
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C40 H44 O4'
_chemical_formula_weight         588.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.436(2)
_cell_length_b                   16.739(6)
_cell_length_c                   11.698(3)
_cell_volume                     1637.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             632
_cod_data_source_file            ab0208.cif
_cod_data_source_block           ab0208a
_cod_database_code               2000190
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0703(2) .45 .24831(13) .0812(4)
O(2) .3014(2) .42243(15) .17930(16) .251(5)
O(3) .0865(2) .30938(14) .3555(13) .0186(4)
O(4) -.1259(2) .34104(18) .44470(16) .0345(6)
C(1) .2267(3) .46419(16) .23529(18) .0154(5)
C(2) .2881(3) .53527(16) .30417(18) .0161(6)
C(3) .4094(3) .52264(17) .39741(19) .0181(6)
C(4) .4605(3) .58717(18) .4670(2) .0208(6)
C(5) .3991(3) .66390(17) .4456(2) .0201(6)
C(6) .2839(3) .67512(17) .3499(2) .0200(6)
C(7) .2262(3) .61201(17) .27828(19) .0190(6)
C(8) .4799(3) .44050(18) .4241(2) .240(7)
C(9) .4570(3) .73270(19) .5225(3) .0268(7)
C(10) .1045(3) .62883(19) .1744(2) .0263(7)
C(11) -.0027(3) .38330(16) .18799(19) .0171(6)
C(12) -.0789(3) .39895(17) .06797(19) .0175(6)
C(13) -.0273(3) .35914(17) -.02645(19) .0188(6)
C(14) -.1042(3) .37576(19) -.1370(2) .0232(7)
C(15) -.2276(3) .43064(19) -.1567(2) .0269(7)
C(16) -.2741(3) .47038(18) -.0628(2) .0244(7)
C(17) -.2028(3) .45588(17) .0496(2) .0207(6)
C(18) .1090(3) .30085(18) -.0142(2) .0217(6)
C(19) -.3043(4) .4483(2) -.2783(2) .0358(9)
C(20) -.2655(3) .50006(18) .1466(2) .0255(7)
C(21) .0091(3) .31792(17) .44919(19) .0202(6)
C(22) .1198(3) .29609(18) .55600(19) .0199(6)
C(23) .1931(3) .35758(18) .62548(19) .0211(6)
C(24) .3044(3) .3364(2) .7197(2) .0260(7)
C(25) .3408(3) .2566(2) .7471(2) .0281(7)
C(26) .2619(3) .1979(2) .6785(2) .0276(8)
C(27) .1517(3) .21554(18) .5829(2) .0229(7)
C(28) .1538(4) .44395(19) .6001(2) .0284(8)
C(29) .4618(4) .2357(3) .8498(2) .0390(9)
C(30) .0682(4) .1488(2) .5123(3) .0298(8)
C(31) -.0065(3) .31507(17) .24540(17) .0168(6)
C(32) -.0824(3) .23882(16) .20350(17) .0163(6)
C(33) -.2492(3) .23173(17) .17411(18) .0172(6)
C(34) -.3122(3) .15837(18) .1343(2) .0192(6)
C(35) -.2145(3) .09275(18) .1214(2) .0201(6)
C(36) -.0506(3) .10059(18) .1518(2) .0205(6)
C(37) .0180(3) .17241(17) .19300(19) .0175(6)
C(38) -.3626(3) .30021(18) .1843(2) .0201(6)
C(39) -.2854(3) .0152(2) .0740(3) .0305(8)
C(40) .1974(3) .17745(19) .2221(2) .0240(7)
H(4) .547(5) .580(3) .530(3) ?
H(6) .247(5) .730(3) .336(3) ?
H(14) -.068(5) .351(2) -.201(3) ?
H(16) -.368(5) .509(3) -.069(3) ?
H(24) .354(5) .380(3) .772(3) ?
H(26) .281(5) .143(3) .691(3) ?
H(34) -.425(5) .153(2) .106(3) ?
H(36) .013(5) .054(3) .133(3) ?
H(81) .566(5) .442(3) .485(3) ?
H(82) .533(5) .419(2) .369(3) ?
H(83) .401(5) .405(3) .428(3) ?
H(91) .548(5) .755(3) .505(3) ?
H(92) .386(5) .782(2) .513(3) ?
H(93) .470(5) .718(3) .6021(3) ?
H(101) .079(5) .582(3) .124(3) ?
H(102) .012(5) .648(2) .197(3) ?
H(103) .162(5) .663(2) .113(3) ?
H(181) .198(5) .316(2) .040(3) ?
H(182) .075(5) .246(3) .013(3) ?
H(183) .152(5) .298(2) -.083(3) ?
H(191) -.345(5) .407(3) -.315(3) ?
H(192) -.400(5) .492(3) -.273(3) ?
H(193) -.245(5) .476(2) -.317(2) ?
H(201) -.218(5) .488(3) .216(3) ?
H(202) -.375(5) .498(2) .133(3) ?
H(203) -.254(5) .556(3) .134(3) ?
H(281) .137(5) .453(2) .519(4) ?
H(282) .066(5) .464(3) .639(3) ?
H(283) .224(5) .477(3) .633(3) ?
H(291) .424(5) .233(3) .921(4) ?
H(292) .552(5) .271(3) .857(3) ?
H(293) .507(5) .181(3) .856(3) ?
H(301) -.005(5) .167(3) .455(4) ?
H(302) .032(5) .112(3) .553(4) ?
H(303) .135(5) .112(3) .482(3) ?
H(381) -.371(5) .330(3) .110(3) ?
H(382) -.318(5) .335(3) .247(3) ?
H(383) -.459(5) .280(2) .204(3) ?
H(391) -.342(5) .020(2) -.002(3) ?
H(392) -.209(5) -.024(3) .080(3) ?
H(393) -.361(5) -.004(3) .123(3) ?
H(401) .244(5) .143(3) .175(3) ?
H(402) .241(5) .230(3) .219(3) ?
H(403) .230(5) .168(2) .302(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.369(3)
O(1) C(11) 1.417(3)
O(2) C(1) 1.194(3)
O(3) C(21) 1.356(3)
O(3) C(31) 1.419(3)
O(4) C(21) 1.197(3)
C(1) C(2) 1.490(4)
C(2) C(3) 1.408(3)
C(2) C(7) 1.404(4)
C(3) C(4) 1.386(4)
C(3) C(8) 1.514(4)
C(4) C(5) 1.395(4)
C(5) C(6) 1.393(3)
C(5) C(9) 1.502(4)
C(6) C(7) 1.395(4)
C(7) C(10) 1.509(3)
C(11) C(12) 1.487(3)
C(11) C(31) 1.327(4)
C(12) C(13) 1.408(3)
C(12) C(17) 1.409(4)
C(13) C(14) 1.395(3)
C(13) C(18) 1.501(4)
C(14) C(15) 1.384(4)
C(15) C(16) 1.385(4)
C(15) C(19) 1.511(3)
C(16) C(17) 1.392(3)
C(17) C(20) 1.508(4)
C(21) C(22) 1.502(3)
C(22) C(23) 1.403(4)
C(22) C(27) 1.402(4)
C(18) H(181) 0.95(4)
C(18) H(182) 1.03(5)
C(18) H(183) 0.93(4)
C(19) H(191) 0.86(5)
C(19) H(192) 1.10(5)
C(19) H(193) 0.85(4)
C(20) H(201) 0.88(4)
C(20) H(202) 0.92(4)
C(20) H(203) 0.95(5)
C(24) H(24) 1.01(4)
C(26) H(26) 0.94(5)
C(28) H(281) 0.95(5)
C(28) H(282) 0.98(5)
C(28) H(283) 0.86(4)
C(29) H(291) 0.93(5)
C(29) H(292) 0.96(5)
C(23) C(24) 1.395(3)
C(23) C(28) 1.504(4)
C(24) C(25) 1.398(5)
C(25) C(26) 1.382(4)
C(25) C(29) 1.510(4)
C(26) C(27) 1.387(3)
C(27) C(30) 1.507(4)
C(31) C(32) 1.482(4)
C(32) C(33) 1.408(4)
C(32) C(37) 1.413(4)
C(33) C(34) 1.393(4)
C(33) C(38) 1.508(4)
C(34) C(35) 1.394(4)
C(35) C(36) 1.387(4)
C(35) C(39) 1.504(4)
C(36) C(37) 1.392(4)
C(37) C(40) 1.508(4)
C(4) H(4) 0.97(4)
C(6) H(6) 0.98(5)
C(8) H(81) 0.95(4)
C(8) H(82) 0.91(4)
C(8) H(83) 0.90(5)
C(9) H(91) 0.90(4)
C(9) H(92) 1.02(4)
C(9) H(93) 0.95(4)
C(10) H(101) 0.99(5)
C(10) H(102) 0.91(4)
C(10) H(103) 1.08(4)
C(14) H(14) 0.94(4)
C(16) H(16) 1.02(5)
C(29) H(293) 0.99(5)
C(30) H(301) 0.90(5)
C(30) H(302) 0.86(5)
C(30) H(303) 0.94(5)
C(34) H(34) 0.97(4)
C(36) H(36) 0.99(5)
C(38) H(381) 1.00(4)
C(38) H(382) 0.97(4)
C(38) H(383) 0.94(4)
C(39) H(391) 0.95(4)
C(39) H(392) 0.92(5)
C(39) H(393) 0.97(4)
C(40) H(401) 0.92(4)
C(40) H(402) 0.96(5)
C(40) H(403) 0.95(5)
