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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/2/10/13/2101380.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_2101380
loop_
_publ_author_name
'Iwasaki, F.'
'Sakuratani, M.'
'Kaneko, H.'
'Yasui, M.'
'Kamiya, N.'
'Iwasaki, H.'
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108768195006914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H30 O4'
_chemical_formula_weight         334.46
_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
_cell_angle_beta                 104.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8850(10)
_cell_length_b                   10.1690(10)
_cell_length_c                   17.597(2)
_cell_volume                     1883.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      1.184
_cod_data_source_file            as0654.cif
_cod_database_code               2101380
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
O(1) -.06487(14) .37372(16) .24353(8)
O(2) .09584(13) .24512(16) .30555(7)
O(3) -.24657(14) .1868(2) .07682(10)
O(4) -.12078(12) .09923(14) .18562(8)
C(1) .11950(16) .26818(17) .02143(9)
C(2) .22017(16) .28816(16) .09031(10)
C(3) .18679(16) .31308(17) .16220(9)
C(4) .0668(2) .2780(2) .16910(10)
C(5) -.0207(2) .2195(2) .10580(10)
C(6) .0033(2) .2158(2) .03200(10)
C(11) .1211(2) .3216(2) -.06220(10)
C(12) .2195(3) .4323(2) -.05580(10)
C(13) .1404(2) .2178(2) -.12250(10)
C(14) -.0066(2) .3920(2) -.09790(10)
C(21) .3640(2) .2580(2) .09630(10)
C(22) .4060(2) .1616(3) .16620(10)
C(23) .4561(2) .3754(3) .1090(2)
C(24) .3838(2) .1766(2) .02720(10)
C(31) .2717(2) .3907(2) .22880(10)
C(41) .0250(2) .3058(2) .24220(10)
C(42) .0543(2) .2640(3) .37660(10)
C(51) -.1431(2) .1687(2) .11870(10)
C(52) -.2320(2) .0604(3) .2111(2)
C(61) -.0906(2) .1436(2) -.03330(10)
H(121) .215(2) .478(3) -.1060(10)
H(122) .212(2) .499(2) -.0200(10)
H(123) .313(2) .404(2) -.0390(10)
H(131) .135(3) .257(3) -.173(2)
H(132) .233(4) .168(4) -.113(2)
H(133) .086(3) .144(3) -.129(2)
H(141) -.020(2) .459(2) -.0680(10)
H(142) -.076(3) .334(3) -.1120(10)
H(143) .005(3) .449(3) -.1480(10)
H(221) .492(3) .115(3) .163(2)
H(222) .418(2) .201(2) .2120(10)
H(223) .348(3) .085(3) .160(2)
H(231) .482(4) .411(4) .158(2)
H(232) .537(4) .359(4) .096(2)
H(233) .425(3) .451(3) .076(2)
H(241) .475(2) .133(2) .0390(10)
H(242) .381(2) .224(2) -.0190(10)
H(243) .324(2) .103(2) .0180(10)
H(311) .234(3) .454(3) .248(2)
H(312) .304(3) .338(3) .267(2)
H(313) .352(3) .442(3) .216(2)
H(421) -.036(3) .221(3) .370(2)
H(422) .095(3) .215(3) .412(2)
H(423) .057(4) .365(4) .389(2)
H(521) -.269(2) .134(2) .2230(10)
H(522) -.301(3) .017(3) .169(2)
H(523) -.207(3) .000(3) .255(2)
H(611) -.060(2) .109(3) -.0740(10)
H(612) -.127(2) .049(2) -.0110(10)
H(613) -.166(2) .183(3) -.0510(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(41) O(2) C(42) 115.3(2)
C(51) O(4) C(52) 116.8(2)
C(2) C(1) C(6) 117.6(2)
C(2) C(1) C(11) 123.4(2)
C(6) C(1) C(11) 118.2(2)
C(1) C(2) C(3) 117.1(2)
C(1) C(2) C(21) 124.7(2)
C(3) C(2) C(21) 117.1(2)
C(2) C(3) C(4) 119.8(2)
C(2) C(3) C(31) 122.0(2)
C(4) C(3) C(31) 117.8(2)
C(3) C(4) C(5) 120.2(2)
C(3) C(4) C(41) 122.0(2)
C(5) C(4) C(41) 117.7(2)
C(4) C(5) C(6) 119.9(2)
C(4) C(5) C(51) 118.6(2)
C(6) C(5) C(51) 121.4(2)
C(1) C(6) C(5) 119.8(2)
C(1) C(6) C(61) 122.4(2)
C(5) C(6) C(61) 117.6(2)
C(1) C(11) C(12) 111.3(2)
C(1) C(11) C(13) 116.2(2)
C(1) C(11) C(14) 108.0(2)
C(12) C(11) C(13) 109.8(2)
C(12) C(11) C(14) 103.3(2)
C(13) C(11) C(14) 107.3(2)
C(2) C(21) C(22) 105.1(2)
C(2) C(21) C(23) 117.3(2)
C(2) C(21) C(24) 112.6(2)
C(22) C(21) C(23) 109.4(2)
C(22) C(21) C(24) 102.0(2)
C(23) C(21) C(24) 109.2(2)
O(1) C(41) O(2) 123.2(2)
O(1) C(41) C(4) 123.7(2)
O(2) C(41) C(4) 113.1(2)
O(3) C(51) O(4) 122.8(2)
O(3) C(51) C(5) 126.4(2)
O(4) C(51) C(5) 110.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(41) 1.198(3)
O(2) C(41) 1.338(2)
O(2) C(42) 1.449(3)
O(3) C(51) 1.198(2)
O(4) C(51) 1.340(3)
O(4) C(52) 1.447(3)
C(1) C(2) 1.422(2)
C(1) C(6) 1.418(3)
C(1) C(11) 1.576(3)
C(2) C(3) 1.426(3)
C(2) C(21) 1.570(3)
C(3) C(4) 1.380(3)
C(3) C(31) 1.523(3)
C(4) C(5) 1.397(2)
C(4) C(41) 1.500(3)
C(5) C(6) 1.390(3)
C(5) C(51) 1.493(3)
C(6) C(61) 1.521(3)
C(11) C(12) 1.530(3)
C(11) C(13) 1.547(3)
C(11) C(14) 1.550(3)
C(21) C(22) 1.548(3)
C(21) C(23) 1.540(4)
C(21) C(24) 1.536(3)
C(12) H(121) 0.99(3)
C(12) H(122) 0.95(2)
C(12) H(123) 1.03(2)
C(13) H(131) 0.97(3)
C(13) H(132) 1.10(4)
C(13) H(133) 0.94(3)
C(14) H(141) 0.90(2)
C(14) H(142) 0.93(3)
C(14) H(143) 1.08(3)
C(22) H(221) 1.07(3)
C(22) H(222) 0.88(3)
C(22) H(223) 0.99(3)
C(23) H(231) 0.92(4)
C(23) H(232) 0.98(4)
C(23) H(233) 0.97(3)
C(24) H(241) 1.06(3)
C(24) H(242) 0.94(2)
C(24) H(243) 0.98(2)
C(31) H(311) 0.87(3)
C(31) H(312) 0.86(3)
C(31) H(313) 1.09(3)
C(42) H(421) 1.06(3)
C(42) H(422) 0.83(3)
C(42) H(423) 1.05(4)
C(52) H(521) 0.90(3)
C(52) H(522) 1.01(3)
C(52) H(523) 0.97(3)
C(61) H(611) 0.94(3)
C(61) H(612) 1.15(3)
C(61) H(613) 0.89(3)
