#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006235.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_2006235
loop_
_publ_author_name
'Chen, Hao'
'Tan, Ren-Xiang'
'Liu, Zhi-Li'
'Zhao, Cong-Yuan'
'Sun, Jie'
_publ_section_title
;
 A Clerodane Diterpene with Antibacterial Activity from Ajuga
 lupulina
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              814
_journal_page_last               816
_journal_paper_doi               10.1107/S0108270196013637
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C30 H46 O11'
_chemical_formula_sum            'C30 H46 O11'
_chemical_formula_weight         582.7
_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                   10.750(2)
_cell_length_b                   26.735(6)
_cell_length_c                   10.5330(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      18.71
_cell_volume                     3027.2(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.004
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2995
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       4E-4(4)
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          .0465
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1370
_refine_ls_wR_factor_obs         .0614
_reflns_number_observed          2310
_reflns_number_total             2945
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1249.cif
_cod_data_source_block           afc7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 92 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0003F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3027.2(15)
_cod_database_code               2006235
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
_atom_site_calc_flag
_atom_site_calc_attached_atom
O(1) .71440(10) .54510(10) .45500(10) .0650(10) Uani ? ?
O(2) .56020(10) .59550(10) .36150(10) .0580(10) Uani ? ?
O(3) .51930(10) .83450(10) .35360(10) .0520(10) Uani ? ?
O(4) .90460(10) .76400(10) .20180(10) .0570(10) Uani ? ?
O(5) .86610(10) .57110(10) .30990(10) .0640(10) Uani ? ?
O(6) .23240(10) .78930(10) .4475(2) .0830(10) Uani ? ?
O(7) .29980(10) .78780(10) .24790(10) .0470(10) Uani ? ?
O(8) .48670(10) .82660(10) .08910(10) .0520(10) Uani ? ?
O(9) .51370(10) .82940(10) -.11990(10) .0560(10) Uani ? ?
O(10) .77280(10) .84000(10) .32290(10) .0490(10) Uani ? ?
O(11) .76300(10) .89220(10) .15670(10) .0860(10) Uani ? ?
C(1) .81070(10) .53030(10) .37150(10) .0590(10) Uani ? ?
C(2) .74910(10) .49780(10) .27450(10) .0710(10) Uani ? ?
C(3) .61750(10) .51920(10) .26360(10) .0620(10) Uani ? ?
C(4) .59910(10) .54670(10) .38830(10) .0570(10) Uani ? ?
C(5) .59670(10) .55930(10) .16110(10) .0540(10) Uani ? ?
C(6) .59970(10) .60910(10) .23600(10) .0420(10) Uani ? ?
C(7) .52250(10) .65450(10) .18590(10) .0430(10) Uani ? ?
C(8) .58540(10) .70310(10) .23910(10) .0370(10) Uani ? ?
C(9) .71870(10) .71170(10) .19220(10) .0430(10) Uani ? ?
C(10) .78720(10) .75370(10) .25920(10) .0430(10) Uani ? ?
C(11) .71130(10) .80150(10) .25040(10) .0440(10) Uani ? ?
C(12) .58310(10) .79180(10) .30400(10) .0400(10) Uani ? ?
C(13) .50890(10) .75380(10) .22370(10) .0390(10) Uani ? ?
C(14) .37730(10) .74450(10) .27390(10) .0420(10) Uani ? ?
C(15) .31620(10) .69960(10) .21290(10) .0490(10) Uani ? ?
C(16) .38760(10) .65160(10) .23740(10) .0460(10) Uani ? ?
C(17) .91960(10) .60750(10) .39270(10) .0850(10) Uani ? ?
C(18) .52710(10) .65340(10) .04010(10) .0520(10) Uani ? ?
C(19) .31130(10) .60690(10) .19360(10) .0660(10) Uani ? ?
C(20) .56520(10) .79730(10) .44260(10) .0530(10) Uani ? ?
C(21) .23380(10) .80640(10) .34330(10) .0500(10) Uani ? ?
C(22) .16160(10) .85150(10) .30440(10) .0710(10) Uani ? ?
C(23) .50090(10) .77270(10) .08600(10) .0430(10) Uani ? ?
C(24) .49690(10) .85050(10) -.02150(10) .0430(10) Uani ? ?
C(25) .48300(10) .90530(10) -.0057(2) .0690(10) Uani ? ?
C(26) .79120(10) .88420(10) .26470(10) .0550(10) Uani ? ?
C(27) .84710(10) .92170(10) .35580(10) .0700(10) Uani ? ?
C(28) .92300(10) .95980(10) .28280(10) .0950(10) Uani ? ?
C(29) .75870(10) .93870(10) .44890(10) .1520(10) Uani ? ?
C(30) .65610(10) .96400(10) .39450(10) .1150(10) Uani ? ?
C(30') .74370(10) .98830(10) .49520(10) .1030(10) Uani ? ?
H(4A) .9378 .7368 .1773 .080 Uani ? ?
H(1A) .8725 .5116 .4173 .080 Uani ? ?
H(2A) .7920 .5007 .1949 .080 Uani ? ?
H(2B) .7482 .4634 .3002 .080 Uani ? ?
H(3A) .5577 .4928 .2544 .080 Uani ? ?
H(4B) .5365 .5301 .4377 .080 Uani ? ?
H(5A) .6625 .5583 .0995 .080 Uani ? ?
H(5B) .5185 .5551 .1184 .080 Uani ? ?
H(6A) .6850 .6194 .2423 .080 Uani ? ?
H(8A) .5928 .6978 .3289 .080 Uani ? ?
H(9A) .7649 .6812 .2026 .080 Uani ? ?
H(9B) .7161 .7193 .1032 .080 Uani ? ?
H(10A) .7991 .7450 .3468 .080 Uani ? ?
H(11A) .7048 .8117 .1633 .080 Uani ? ?
H(14A) .3812 .7391 .3639 .080 Uani ? ?
H(15A) .2330 .6963 .2448 .080 Uani ? ?
H(15B) .3112 .7050 .1229 .080 Uani ? ?
H(16A) .3941 .6487 .3280 .080 Uani ? ?
H(17A) .9553 .6343 .3443 .080 Uani ? ?
H(17B) .9831 .5918 .4428 .080 Uani ? ?
H(17C) .8561 .6205 .4475 .080 Uani ? ?
H(18A) .6119 .6554 .0121 .080 Uani ? ?
H(18B) .4812 .6813 .0071 .080 Uani ? ?
H(18C) .4906 .6228 .0101 .080 Uani ? ?
H(19A) .2298 .6085 .2306 .080 Uani ? ?
H(19B) .3514 .5764 .2196 .080 Uani ? ?
H(19C) .3045 .6075 .1028 .080 Uani ? ?
H(20A) .6368 .8059 .4925 .080 Uani ? ?
H(20B) .5062 .7759 .4840 .080 Uani ? ?
H(22A) .1157 .8639 .3759 .080 Uani ? ?
H(22B) .1048 .8425 .2378 .080 Uani ? ?
H(22C) .2171 .8770 .2743 .080 Uani ? ?
H(23A) .4305 .7578 .0447 .080 Uani ? ?
H(23B) .5747 .7635 .0401 .080 Uani ? ?
H(25A) .4900 .9215 -.0867 .080 Uani ? ?
H(25B) .5473 .9172 .0498 .080 Uani ? ?
H(25C) .4031 .9126 .0306 .080 Uani ? ?
H(27A) .9067 .9031 .4045 .080 Uani ? ?
H(28A) .9593 .9834 .3405 .080 Uani ? ?
H(28B) .8695 .9770 .2244 .080 Uani ? ?
H(28C) .9877 .9430 .2366 .080 Uani ? ?
H(29B) .7917 .9663 .4965 .080 Uani ? ?
H(29C) .6889 .9505 .4006 .080 Uani ? ?
H(29A) .7323 .9128 .5059 .080 Uani ? ?
H(30A) .6043 .9738 .4644 .080 Uani ? ?
H(30B) .6098 .9426 .3385 .080 Uani ? ?
H(30C) .6829 .9932 .3491 .080 Uani ? ?
H(30D) .6692 .9893 .5454 .080 Uani ? ?
H(30E) .7409 1.0144 .4326 .080 Uani ? ?
H(30F) .8147 .9931 .5490 .080 Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 '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(1) O(1) C(4) 109.80(10) no
C(4) O(2) C(6) 109.50(10) no
C(12) O(3) C(20) 61.80(10) yes
C(1) O(5) C(17) 114.70(10) yes
C(14) O(7) C(21) 117.60(10) no
C(23) O(8) C(24) 116.60(10) no
C(11) O(10) C(26) 116.90(10) no
O(1) C(1) O(5) 112.3(2) no
O(1) C(1) C(2) 105.30(10) no
O(5) C(1) C(2) 108.80(10) yes
C(1) C(2) C(3) 104.20(10) no
C(2) C(3) C(4) 103.70(10) yes
C(2) C(3) C(5) 116.60(10) yes
C(4) C(3) C(5) 104.60(10) no
O(1) C(4) O(2) 112.90(10) yes
O(1) C(4) C(3) 107.30(10) no
O(2) C(4) C(3) 108.40(10) yes
C(3) C(5) C(6) 103.80(10) no
O(2) C(6) C(5) 104.30(10) no
O(2) C(6) C(7) 110.50(10) yes
C(5) C(6) C(7) 119.00(10) no
C(6) C(7) C(8) 107.10(10) yes
C(6) C(7) C(16) 109.90(10) no
C(8) C(7) C(16) 108.70(10) no
C(6) C(7) C(18) 107.70(10) no
C(8) C(7) C(18) 111.10(10) no
C(16) C(7) C(18) 112.20(10) no
C(7) C(8) C(9) 114.40(10) no
C(7) C(8) C(13) 116.40(10) no
C(9) C(8) C(13) 108.80(10) no
C(8) C(9) C(10) 114.50(10) no
O(4) C(10) C(9) 112.00(10) yes
O(4) C(10) C(11) 106.70(10) no
C(9) C(10) C(11) 109.50(10) no
O(10) C(11) C(10) 108.80(10) no
O(10) C(11) C(12) 110.10(10) no
C(10) C(11) C(12) 108.80(10) no
O(3) C(12) C(11) 115.60(10) yes
O(3) C(12) C(13) 118.60(10) no
C(11) C(12) C(13) 112.30(10) no
O(3) C(12) C(20) 59.90(10) yes
C(11) C(12) C(20) 118.00(10) no
C(13) C(12) C(20) 122.60(10) yes
C(8) C(13) C(12) 103.80(10) yes
C(8) C(13) C(14) 107.70(10) no
C(12) C(13) C(14) 113.30(10) no
C(8) C(13) C(23) 113.80(10) no
C(12) C(13) C(23) 109.20(10) yes
C(14) C(13) C(23) 109.10(10) no
O(7) C(14) C(13) 109.60(10) no
O(7) C(14) C(15) 107.70(10) no
C(13) C(14) C(15) 112.60(10) no
C(14) C(15) C(16) 112.30(10) no
C(7) C(16) C(15) 111.80(10) no
C(7) C(16) C(19) 115.90(10) no
C(15) C(16) C(19) 110.00(10) no
O(3) C(20) C(12) 58.30(10) no
O(6) C(21) O(7) 124.2(2) yes
O(6) C(21) C(22) 123.90(10) no
O(7) C(21) C(22) 111.90(10) no
O(8) C(23) C(13) 108.10(10) no
O(8) C(24) O(9) 123.0(2) no
O(8) C(24) C(25) 111.50(10) no
O(9) C(24) C(25) 125.50(10) no
O(10) C(26) O(11) 123.5(2) no
O(10) C(26) C(27) 110.60(10) no
O(11) C(26) C(27) 125.8(2) no
C(26) C(27) C(28) 109.70(10) no
C(26) C(27) C(29) 112.30(10) no
C(28) C(27) C(29) 119.4(2) no
C(27) C(29) C(30) 112.90(10) no
C(27) C(29) C(30') 127.00(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) ? ? 1.4150(10) yes
O(1) C(4) ? ? 1.4260(10) no
O(2) C(4) ? ? 1.397(2) no
O(2) C(6) ? ? 1.4350(10) no
O(3) C(12) ? ? 1.429(2) yes
O(3) C(20) ? ? 1.453(2) yes
O(4) C(10) ? ? 1.4260(10) yes
O(5) C(1) ? ? 1.402(2) no
O(5) C(17) ? ? 1.427(2) yes
O(6) C(21) ? ? 1.1880(10) yes
O(7) C(14) ? ? 1.453(2) no
O(7) C(21) ? ? 1.3280(10) no
O(8) C(23) ? ? 1.451(2) no
O(8) C(24) ? ? 1.333(2) no
O(9) C(24) ? ? 1.194(2) no
O(10) C(11) ? ? 1.442(2) no
O(10) C(26) ? ? 1.345(2) no
O(11) C(26) ? ? 1.1960(10) no
C(1) C(2) ? ? 1.494(2) no
C(2) C(3) ? ? 1.531(2) no
C(3) C(4) ? ? 1.519(2) no
C(3) C(5) ? ? 1.537(2) no
C(5) C(6) ? ? 1.546(2) no
C(6) C(7) ? ? 1.564(2) no
C(7) C(8) ? ? 1.568(2) no
C(7) C(16) ? ? 1.5510(10) no
C(7) C(18) ? ? 1.5360(10) no
C(8) C(9) ? ? 1.5320(10) no
C(8) C(13) ? ? 1.593(2) yes
C(9) C(10) ? ? 1.517(2) no
C(10) C(11) ? ? 1.519(2) no
C(11) C(12) ? ? 1.5120(10) no
C(12) C(13) ? ? 1.545(2) no
C(12) C(20) ? ? 1.4800(10) yes
C(13) C(14) ? ? 1.5310(10) yes
C(13) C(23) ? ? 1.5380(10) yes
C(14) C(15) ? ? 1.511(2) no
C(15) C(16) ? ? 1.516(2) no
C(16) C(19) ? ? 1.522(2) no
C(21) C(22) ? ? 1.492(2) no
C(24) C(25) ? ? 1.481(3) no
C(26) C(27) ? ? 1.512(2) no
C(27) C(28) ? ? 1.514(2) no
C(27) C(29) ? ? 1.4390(10) no
C(29) C(30) ? ? 1.415(2) no
C(29) C(30') ? ? 1.423(3) no
C(30) C(30') ? ? 1.560(5) no
