#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005995.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_2005995
loop_
_publ_author_name
'Rodríguez, A. D.'
'González, E.'
'Huang, S. D.'
_publ_contact_author
; Songping D. Huang
Department of Chemistry,
University of Puerto Rico,
P.O.Box 23346,
San Juan,
PR 00931,
USA
;
_publ_section_title
;
 Euniciniatin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              311
_journal_page_last               313
_journal_paper_doi               10.1107/S010827019601308X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.154(1)
_cell_length_b                   10.923(1)
_cell_length_c                   16.698(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     1852.0(3)
_computing_cell_refinement       'CAD4/PC software'
_computing_data_collection       'CAD4/PC software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2320
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       3.60273
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.584
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0672
_reflns_number_observed          1421
_reflns_number_total             2320
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1168.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H30 O3 '
_cod_database_code               2005995
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
'1/2-x, -y,1/2+z'
'1/2+x,1/2-y, -z'
' -x,1/2+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
_atom_site_thermal_displace_type
O(1) 0.3715(4) -0.0914(3) 0.3364(2) 0.059(1) Uij
O(2) 0.3593(4) 0.0525(3) 0.7454(2) 0.056(1) Uij
O(3) 0.4419(3) 0.3100(3) 0.6160(2) 0.0391(9) Uij
C(1) 0.3591(5) 0.0451(4) 0.5241(3) 0.037(1) Uij
C(2) 0.4219(5) 0.0524(4) 0.6073(3) 0.039(1) Uij
C(3) 0.3583(5) 0.1270(5) 0.6751(3) 0.039(1) Uij
C(4) 0.4272(5) 0.2497(5) 0.6929(2) 0.041(1) Uij
C(5) 0.3381(5) 0.3365(5) 0.7417(3) 0.054(2) Uij
C(6) 0.2719(6) 0.4161(5) 0.6799(3) 0.056(2) Uij
C(7) 0.3819(5) 0.4284(4) 0.6178(3) 0.043(1) Uij
C(8) 0.3359(5) 0.4664(4) 0.5349(3) 0.048(2) Uij
C(9) 0.2849(5) 0.3914(4) 0.4805(3) 0.045(1) Uij
C(10) 0.2559(5) 0.2563(5) 0.4886(3) 0.038(1) Uij
C(11) 0.3725(4) 0.1656(4) 0.4726(2) 0.031(1) Uij
C(12) 0.3831(4) 0.1187(4) 0.3865(3) 0.034(1) Uij
C(13) 0.3931(5) -0.0155(4) 0.3895(3) 0.042(1) Uij
C(14) 0.4366(5) -0.0471(4) 0.4735(3) 0.044(1) Uij
C(15) 0.2163(5) 0.0005(4) 0.5287(3) 0.048(1) Uij
C(16) 0.5619(6) 0.2337(5) 0.7302(3) 0.057(2) Uij
C(17) 0.3461(7) 0.6022(5) 0.5202(4) 0.072(2) Uij
C(18) 0.4112(4) 0.1842(5) 0.3200(3) 0.041(1) Uij
C(19) 0.4379(6) 0.3188(5) 0.3214(3) 0.057(2) Uij
C(20) 0.4235(6) 0.1292(6) 0.2368(3) 0.062(2) Uij
H(1) 0.4287 -0.0293 0.6262 0.0471 Uij
H(2) 0.5077 0.0853 0.5998 0.0471 Uij
H(3) 0.2693 0.1433 0.6610 0.0462 Uij
H(4) 0.2756 0.0813 0.7810 0.0803 Uij
H(5) 0.5535 0.1934 0.7802 0.0680 Uij
H(6) 0.6013 0.3117 0.7379 0.0680 Uij
H(7) 0.6157 0.1860 0.6955 0.0680 Uij
H(8) 0.2746 0.2915 0.7713 0.0645 Uij
H(9) 0.3892 0.3850 0.7774 0.0645 Uij
H(10) 0.2479 0.4933 0.7016 0.0671 Uij
H(11) 0.1964 0.3773 0.6581 0.0671 Uij
H(12) 0.4477 0.4898 0.6290 0.0803 Uij
H(13) 0.3835 0.6407 0.5658 0.0864 Uij
H(14) 0.2608 0.6347 0.5107 0.0864 Uij
H(15) 0.4004 0.6167 0.4749 0.0864 Uij
H(17) 0.2260 0.2427 0.5418 0.0452 Uij
H(18) 0.1874 0.2369 0.4520 0.0452 Uij
H(19) 0.4527 0.2051 0.4864 0.0372 Uij
H(20) 0.5289 -0.0360 0.4798 0.0524 Uij
H(21) 0.4140 -0.1289 0.4870 0.0524 Uij
H(22) 0.1807 -0.0046 0.4762 0.0577 Uij
H(23) 0.2139 -0.0780 0.5532 0.0577 Uij
H(24) 0.1659 0.0565 0.5596 0.0577 Uij
H(25) 0.5128 0.3345 0.3540 0.0687 Uij
H(26) 0.3638 0.3606 0.3427 0.0687 Uij
H(27) 0.4545 0.3468 0.2685 0.0687 Uij
H(28) 0.3641 0.1690 0.2014 0.0748 Uij
H(29) 0.5111 0.1398 0.2179 0.0748 Uij
H(30) 0.4035 0.0443 0.2389 0.0748 Uij
H(31) 0.2640 0.4272 0.4300 0.0533 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.000 0.000 'International Tables'
C 0.003 0.002 'International Tables'
O 0.011 0.006 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(4) O(3) C(7) 110.4(3) no
C(2) C(1) C(11) 114.6(4) no
C(2) C(1) C(14) 108.7(4) no
C(2) C(1) C(15) 111.4(4) no
C(11) C(1) C(14) 101.8(3) no
C(11) C(1) C(15) 111.9(4) no
C(14) C(1) C(15) 107.7(4) no
C(1) C(2) C(3) 121.4(4) no
O(2) C(3) C(2) 107.5(4) no
O(2) C(3) C(4) 109.4(4) no
C(2) C(3) C(4) 114.4(4) no
O(3) C(4) C(3) 105.6(3) no
O(3) C(4) C(5) 104.4(4) no
O(3) C(4) C(16) 108.9(4) no
C(3) C(4) C(5) 111.7(4) no
C(3) C(4) C(16) 112.9(4) no
C(5) C(4) C(16) 112.6(4) no
C(4) C(5) C(6) 104.8(4) no
C(5) C(6) C(7) 100.9(4) no
O(3) C(7) C(6) 104.3(4) no
O(3) C(7) C(8) 111.1(4) no
C(6) C(7) C(8) 114.7(4) no
C(7) C(8) C(9) 125.0(4) no
C(7) C(8) C(17) 113.4(5) no
C(9) C(8) C(17) 121.5(5) no
C(8) C(9) C(10) 128.2(5) no
C(9) C(10) C(11) 117.1(4) no
C(1) C(11) C(10) 111.7(4) no
C(1) C(11) C(12) 103.8(3) no
C(10) C(11) C(12) 115.2(4) no
C(11) C(12) C(13) 107.9(4) no
C(11) C(12) C(18) 127.6(4) no
C(13) C(12) C(18) 122.8(4) no
O(1) C(13) C(12) 129.3(5) no
O(1) C(13) C(14) 124.5(4) no
C(12) C(13) C(14) 106.2(4) no
C(1) C(14) C(13) 102.3(4) no
C(12) C(18) C(19) 123.1(5) no
C(12) C(18) C(20) 124.0(5) no
C(19) C(18) C(20) 112.8(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) ? C(13) ? 1.233(5) yes
O(2) ? C(3) ? 1.429(6) yes
O(3) ? C(4) ? 1.452(5) yes
O(3) ? C(7) ? 1.429(5) yes
C(1) ? C(2) ? 1.530(6) yes
C(1) ? C(11) ? 1.579(6) yes
C(1) ? C(14) ? 1.532(7) yes
C(1) ? C(15) ? 1.531(7) yes
C(2) ? C(3) ? 1.537(7) yes
C(3) ? C(4) ? 1.542(7) yes
C(4) ? C(5) ? 1.543(7) yes
C(4) ? C(16) ? 1.512(7) yes
C(5) ? C(6) ? 1.507(7) yes
C(6) ? C(7) ? 1.530(7) yes
C(7) ? C(8) ? 1.519(7) yes
C(8) ? C(9) ? 1.328(7) yes
C(8) ? C(17) ? 1.506(8) yes
C(9) ? C(10) ? 1.511(7) yes
C(10) ? C(11) ? 1.566(7) yes
C(11) ? C(12) ? 1.530(6) yes
C(12) ? C(13) ? 1.471(6) yes
C(12) ? C(18) ? 1.351(6) yes
C(13) ? C(14) ? 1.511(7) yes
C(18) ? C(19) ? 1.495(7) yes
C(18) ? C(20) ? 1.520(7) yes
O(2) ? H(4) ? 1.084 no
C(2) ? H(1) ? 0.949 no
C(2) ? H(2) ? 0.951 no
C(3) ? H(3) ? 0.951 no
C(5) ? H(8) ? 0.950 no
C(5) ? H(9) ? 0.951 no
C(6) ? H(10) ? 0.950 no
C(6) ? H(11) ? 0.949 no
C(7) ? H(12) ? 0.965 no
C(9) ? H(31) ? 0.954 no
C(10) ? H(17) ? 0.950 no
C(10) ? H(18) ? 0.950 no
C(11) ? H(19) ? 0.950 no
C(14) ? H(20) ? 0.951 no
C(14) ? H(21) ? 0.949 no
C(15) ? H(22) ? 0.950 no
C(15) ? H(23) ? 0.950 no
C(15) ? H(24) ? 0.950 no
C(16) ? H(5) ? 0.949 no
C(16) ? H(6) ? 0.951 no
C(16) ? H(7) ? 0.951 no
C(17) ? H(13) ? 0.950 no
C(17) ? H(14) ? 0.950 no
C(17) ? H(15) ? 0.950 no
C(19) ? H(25) ? 0.951 no
C(19) ? H(26) ? 0.950 no
C(19) ? H(27) ? 0.949 no
C(20) ? H(28) ? 0.950 no
C(20) ? H(29) ? 0.951 no
C(20) ? H(30) ? 0.950 no
