#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000403.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_2000403
loop_
_publ_author_name
'Sekar, K.'
'Parthasarathy, S.'
'Kundu, A. B.'
'Barik, B. R.'
_publ_section_title
;
 Structure of dimethyl ceanothate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2251
_journal_page_last               2253
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C32 H50 O5'
_chemical_formula_sum            'C32 H50 O5'
_chemical_formula_weight         514.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.795(2)
_cell_length_b                   16.452(2)
_cell_length_c                   18.835(2)
_cell_volume                     3035.2(8)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.552
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_F_000             1128
_[local]_cod_data_source_file    ab1003.cif
_[local]_cod_data_source_block   ab1003a
_cod_original_cell_volume        3035.2(2)
_cod_database_code               2000403
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1670(4) .3655(2) -.0486(2) .0510(10)
C(2) .2837(4) .4184(2) -.0248(2) .0470(10)
C(3) .3765(4) .4430(3) -.0892(2) .0530(10)
C(4) .3418(4) .5338(2) -.1080(2) .0550(10)
C(5) .2177(4) .5517(2) -.0611(2) .0450(10)
C(6) .1729(4) .6373(2) -.0457(2) .0580(10)
C(7) .0331(4) .6349(2) -.0091(2) .0550(10)
C(8) .0290(3) .5846(2) .0603(2) .0390(10)
C(9) .0966(3) .4989(2) .04650(10) .0340(10)
C(10) .2357(3) .5013(2) .0072(2) .0390(10)
C(11) .0958(4) .4471(2) .1140(2) .0450(10)
C(12) -.0469(4) .4331(2) .1405(2) .0450(10)
C(13) -.1204(3) .5135(2) .15410(10) .0370(10)
C(14) -.1240(3) .5677(2) .0853(2) .0380(10)
C(15) -.1996(4) .6488(2) .1017(2) .0480(10)
C(16) -.3368(4) .6392(2) .1391(2) .0500(10)
C(17) -.3223(3) .5880(2) .2064(2) .0450(10)
C(18) -.2633(3) .5053(2) .18640(10) .0390(10)
C(19) -.2858(4) .4495(2) .2516(2) .0480(10)
C(20) -.3155(5) .3610(2) .2372(2) .0650(10)
C(21) -.4096(5) .4906(3) .2910(2) .0670(10)
C(22) -.4533(4) .5630(2) .2459(2) .0570(10)
C(23) .4612(5) .5925(3) -.0973(3) .082(2)
C(24) .3010(5) .5368(3) -.1867(2) .078(2)
C(25) .3550(4) .5286(3) .0555(2) .0560(10)
C(26) .1057(4) .6331(2) .1181(2) .0570(10)
C(27) -.2083(4) .5256(2) .0261(2) .0480(10)
C(28) -.2362(4) .6323(2) .2615(2) .0550(10)
C(29) -.2695(12) .3049(4) .2825(6) .175(5)
C(30) -.4012(12) .3392(5) .1823(4) .178(4)
O(31) -.2693(5) .7104(2) .2648(2) .0950(10)
C(32) -.2041(9) .7586(3) .3196(3) .130(3)
O(33) .1395(4) .3079(2) -.0012(2) .082(2)
C(34) .0173(9) .2605(4) -.0130(3) .123(3)
O(35) .5151(3) .4295(2) -.0680(2) .0750(10)
O(36) .1023(4) .3739(2) -.10200(10) .0760(10)
O(37) -.1524(3) .6027(2) .30000(10) .0730(10)
H1C2 .340(5) .388(2) .0110(10) ?
H1C3 .360(3) .408(2) -.1370(10) ?
H1C5 .143(5) .525(2) -.083(2) ?
H1C6 .242(6) .672(2) -.016(2) ?
H2C6 .155(5) .672(3) -.090(2) ?
H1C7 -.036(4) .616(2) -.042(2) ?
H2C7 .003(5) .693(3) .003(2) ?
H1C9 .031(4) .472(2) .014(2) ?
H1C11 .147(5) .396(3) .106(2) ?
H2C11 .146(7) .469(4) .152(2) ?
H1C12 -.047(5) .404(3) .186(2) ?
H2C12 -.107(4) .398(2) .114(2) ?
H1C13 -.067(5) .536(3) .187(2) ?
H1C15 -.145(4) .682(2) .131(2) ?
H2C15 -.218(5) .680(3) .054(2) ?
H1C16 -.397(3) .613(2) .1080(10) ?
H2C16 -.371(4) .694(2) .1490(10) ?
H1C18 -.324(5) .485(2) .152(2) ?
H1C19 -.197(4) .453(2) .284(2) ?
H1C21 -.493(5) .455(3) .304(2) ?
H2C21 -.376(3) .513(2) .342(2) ?
H1C22 -.497(5) .613(2) .273(2) ?
H2C22 -.520(4) .551(2) .208(2) ?
H1C23 .440(3) .650(2) -.1130(10) ?
H2C23 .532(4) .575(2) -.1310(10) ?
H3C23 .509(4) .589(2) -.0490(10) ?
H1C24 .386(3) .530(2) -.2190(10) ?
H2C24 .258(5) .588(2) -.200(2) ?
H3C24 .213(5) .501(2) -.199(2) ?
H1C25 .362(5) .587(3) .062(2) ?
H2C25 .341(4) .502(2) .104(2) ?
H3C25 .436(5) .511(3) .035(2) ?
H1C26 .114(4) .603(2) .161(2) ?
H2C26 .063(5) .686(3) .123(2) ?
H3C26 .202(5) .647(3) .103(2) ?
H1C27 -.167(5) .477(2) .009(2) ?
H2C27 -.219(4) .558(2) -.011(2) ?
H3C27 -.299(5) .509(3) .040(2) ?
H1C29 -.194(4) .331(2) .315(2) ?
H2C29 -.217(5) .262(3) .253(2) ?
H1C30 -.502(4) .346(2) .189(2) ?
H2C30 -.370(5) .339(3) .132(3) ?
H3C30 -.374(5) .276(2) .194(2) ?
H1C32 -.244(3) .814(2) .314(2) ?
H2C32 -.098(5) .749(2) .314(2) ?
H3C32 -.221(5) .726(3) .362(2) ?
H1C34 .005(3) .216(2) .029(2) ?
H2C34 .023(5) .231(2) -.064(2) ?
H3C34 -.072(4) .301(2) -.013(2) ?
H1O35 .623(4) .441(2) -.062(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.505(5)
C(1) O(36) 1.197(5)
C(1) O(33) 1.330(5)
C(2) C(3) 1.569(5)
C(2) C(10) 1.564(5)
C(3) C(4) 1.572(6)
C(3) O(35) 1.432(5)
C(4) C(23) 1.530(6)
C(4) C(24) 1.536(5)
C(4) C(5) 1.531(5)
C(5) C(10) 1.541(5)
C(5) C(6) 1.503(5)
C(6) C(7) 1.534(6)
C(7) C(8) 1.548(5)
C(8) C(9) 1.579(5)
C(8) C(26) 1.545(5)
C(8) C(14) 1.595(4)
C(9) C(10) 1.551(4)
C(9) C(11) 1.531(4)
C(11) C(12) 1.502(6)
C(10) C(25) 1.548(5)
C(12) C(13) 1.528(5)
C(13) C(14) 1.573(4)
C(13) C(18) 1.532(4)
C(14) C(15) 1.557(5)
C(14) C(27) 1.551(5)
C(15) C(16) 1.526(6)
C(16) C(17) 1.529(5)
C(17) C(18) 1.526(5)
C(17) C(28) 1.523(5)
C(17) C(22) 1.539(5)
C(18) C(19) 1.549(4)
C(19) C(21) 1.574(6)
C(19) C(20) 1.509(5)
C(20) C(29) 1.335(10)
C(20) C(30) 1.379(10)
C(21) C(22) 1.524(6)
C(28) O(37) 1.199(5)
C(28) O(31) 1.327(5)
O(31) C(32) 1.450(7)
O(33) C(34) 1.446(9)
H1C2 C(2) 1.00(3)
H1C3 C(3) 1.08(2)
H1C5 C(5) 0.95(4)
H1C6 C(6) 1.05(5)
H2C6 C(6) 1.03(4)
H1C7 C(7) 0.97(4)
H2C7 C(7) 1.03(5)
H1C9 C(9) 0.99(4)
H1C11 C(11) 0.99(5)
H2C11 C(11) 0.94(5)
H1C12 C(12) 0.98(4)
H2C12 C(12) 0.96(4)
H1C13 C(13) 0.89(4)
H1C15 C(15) 0.94(4)
H2C15 C(15) 1.05(4)
H1C16 C(16) 0.94(3)
H2C16 C(16) 0.98(3)
H1C18 C(18) 0.94(4)
H1C19 C(19) 1.06(4)
H1C21 C(21) 1.03(5)
H2C21 C(21) 1.08(4)
H1C22 C(22) 1.06(4)
H2C22 C(22) 0.99(4)
H1C23 C(23) 1.01(3)
H2C23 C(23) 0.98(3)
H2C24 C(24) 0.97(4)
H3C24 C(24) 1.07(4)
H1C25 C(25) 0.97(5)
H2C25 C(25) 1.02(4)
H3C25 C(25) 0.93(5)
H1C26 C(26) 0.95(4)
H1C24 C(24) 1.04(3)
H2C26 C(26) 0.97(5)
H3C26 C(26) 1.01(5)
H1C27 C(27) 0.95(4)
H2C27 C(27) 0.89(4)
H3C27 C(27) 0.97(5)
H1C29 C(29) 1.05(4)
H2C29 C(29) 1.04(5)
H3C30 C(30) 1.10(5)
H1O35 O(35) 1.08(4)
H3C23 C(23) 1.02(3)
H1C30 C(30) 1.00(4)
H2C30 C(30) 1.00(4)
H1C32 C(32) 1.00(3)
H2C32 C(32) 1.06(5)
H3C32 C(32) 0.98(4)
H1C34 C(34) 1.08(4)
H2C34 C(34) 1.08(4)
H3C34 C(34) 1.10(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(36) C(1) O(33) 122.6(4)
C(2) C(1) O(33) 111.5(3)
O(36) C(1) C(2) 125.9(3)
C(1) C(2) C(3) 111.0(3)
C(10) C(2) C(3) 104.3(3)
C(10) C(2) C(1) 113.0(3)
O(35) C(3) C(2) 107.1(3)
C(4) C(3) O(35) 114.5(4)
C(4) C(3) C(2) 107.1(3)
C(23) C(4) C(24) 107.8(3)
C(23) C(4) C(3) 113.9(3)
C(24) C(4) C(3) 107.7(3)
C(23) C(4) C(5) 114.2(3)
C(24) C(4) C(5) 110.1(3)
C(3) C(4) C(5) 103.0(3)
C(4) C(5) C(10) 106.7(3)
C(4) C(5) C(6) 121.6(3)
C(6) C(5) C(10) 112.1(3)
C(5) C(6) C(7) 108.9(3)
C(6) C(7) C(8) 114.6(3)
C(7) C(8) C(9) 109.1(3)
C(7) C(18) C(26) 107.8(3)
C(7) C(8) C(14) 111.5(3)
C(26) C(8) C(14) 109.8(3)
C(8) C(9) C(10) 115.1(3)
C(10) C(9) C(11) 114.5(3)
C(9) C(10) C(25) 113.0(3)
C(9) C(10) C(5) 108.2(3)
C(9) C(10) C(2) 115.2(3)
C(5) C(10) C(25) 114.9(3)
C(5) C(10) C(2) 100.5(3)
C(25) C(10) C(2) 104.6(3)
C(15) C(16) C(17) 111.0(3)
C(9) C(8) C(14) 106.7(3)
C(5) C(4) C(23) 114.2(3)
C(14) C(13) C(18) 110.9(2)
C(14) C(13) C(12) 111.3(3)
C(9) C(11) C(12) 111.5(3)
C(13) C(14) C(27) 110.6(3)
C(13) C(14) C(15) 109.5(3)
C(13) C(14) C(8) 108.7(2)
C(15) C(14) C(27) 105.8(3)
C(15) C(14) C(8) 110.9(3)
C(8) C(14) C(27) 111.5(3)
C(14) C(15) C(16) 115.0(3)
C(16) C(17) C(18) 108.8(3)
C(16) C(17) C(28) 110.7(3)
C(16) C(17) C(22) 118.1(3)
C(18) C(17) C(28) 112.7(3)
C(18) C(17) C(22) 101.4(3)
C(22) C(17) C(28) 105.1(3)
C(17) C(18) C(19) 106.2(3)
c(17) C(18) C(13) 111.5(2)
C(13) C(18) C(19) 119.8(3)
c(18) C(19) C(20) 117.2(3)
C(18) C(19) C(21) 103.2(3)
C(20) C(19) C(21) 110.5(3)
C(19) C(20) C(29) 119.1(5)
C(19) C(20) C(30) 120.2(4)
C(30) C(20) C(29) 120.3(6)
C(21) C(22) C(17) 104.1(3)
C(17) C(28) O(37) 126.7(3)
C(17) C(28) O(31) 111.1(3)
O(31) C(28) O(37) 122.2(3)
C(28) O(31) C(32) 117.1(4)
C(1) O(33) C(34) 116.7(4)
C(11) C(12) C(13) 111.2(3)
C(8) C(9) C(11) 111.0(3)
C(19) C(21) C(22) 106.8(3)
_journal_paper_doi 10.1107/S0108270192004189