#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009949.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_2009949
loop_
_publ_author_name
'Jong, T.-T.'
'Chen, C.-T.'
_publ_section_title
;
 Roburic acid, a triterpene 3,4-seco acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1326
_journal_page_last               1328
_journal_paper_doi               10.1107/S0108270193013228
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H48 O2'
_chemical_formula_weight         440.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.554(2)
_cell_length_b                   13.523(2)
_cell_length_c                   25.524(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     2607.3(9)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3427
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2747?
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.001F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0596
_reflns_number_observed          2747
_reflns_number_total             3392
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ha1063.cif
_cod_data_source_block           ha1063_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.001F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.001F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2607.2(9)
_cod_database_code               2009949
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .3271(3) -.2516(2) .00410(10) .0480(10)
O(2) .5245(3) -.1492(2) -.03060(10) .0480(10)
C(1) .2373(3) -.0130(2) -.05470(10) .0320(10)
C(2) .2283(3) -.1267(2) -.05600(10) .0370(10)
C(3) .3618(3) -.1817(2) -.02360(10) .0340(10)
C(4) -.1371(4) .0422(2) -.09090(10) .0430(10)
C(5) -.0882(3) .0189(2) -.03410(10) .0310(10)
C(6) -.2194(3) .0638(2) .00450(10) .0370(10)
C(7) -.1954(3) .0184(2) .05840(10) .0380(10)
C(8) -.0090(3) .0336(2) .08120(10) .0290(10)
C(9) .1347(3) .0058(2) .03990(10) .0280(10)
C(10) .1073(3) .0428(2) -.01810(10) .0280(10)
C(11) .3176(3) .0302(2) .06190(10) .0400(10)
C(12) .3367(3) .0094(2) .11950(10) .0360(10)
C(13) .2098(3) -.0206(2) .15160(10) .0310(10)
C(14) .0209(3) -.0355(2) .13120(10) .0300(10)
C(15) -.1175(3) -.0094(2) .17370(10) .0410(10)
C(16) -.0684(4) -.0445(2) .22880(10) .0460(10)
C(17) .1120(4) -.0054(2) .24660(10) .0440(10)
C(18) .2557(3) -.0454(2) .20840(10) .0360(10)
C(19) .3010(4) -.1569(2) .21740(10) .0450(10)
C(20) .3455(5) -.1757(3) .27560(10) .0560(10)
C(21) .1914(5) -.1451(3) .31020(10) .0630(10)
C(22) .1514(5) -.0373(3) .30350(10) .0560(10)
C(23) -.1883(6) .1377(3) -.10620(10) .0730(10)
C(24) -.1428(6) -.0375(3) -.12710(10) .0680(10)
C(25) .1508(4) .1534(2) -.02670(10) .0420(10)
C(26) .0082(4) .1441(2) .09720(10) .0410(10)
C(27) -.0027(4) -.1466(2) .11790(10) .0400(10)
C(28) .1132(5) .1084(2) .24620(10) .0580(10)
C(29) .4505(5) -.1906(3) .18160(10) .0620(10)
C(30) .3975(6) -.2833(3) .2866(2) .0790(10)
H(2) .588(6) -.184(3) -.0179(16) .080
H(1B) .3651 .0067 -.0441 .023
H(1A) .2062 .0097 -.0896 .042
H(2A) .1165 -.1525 -.0414 .031
H(2B) .2622 -.1478 -.0909 .053
H(5) -.0865 -.0505 -.0265 .045
H(6B) -.1987 .1382 .0114 .058
H(6A) -.3397 .0521 -.0095 .035
H(7B) -.2097 -.0584 .0538 .060
H(7A) -.2765 .0458 .0831 .063
H(9) .1264 -.0677 .0359 .025
H(11B) .3574 .0942 .0564 .046
H(11A) .4157 -.0045 .0428 .067
H(12A) .4552 .0156 .1322 .025
H(15B) -.2212 -.0376 .1669 .035
H(15A) -.1291 .0625 .1789 .052
H(16B) -.1685 -.0265 .2491 .073
H(16A) -.0789 -.1149 .2309 .051
H(18A) .3650 -.0102 .2168 .035
H(19A) .1851 -.1930 .2122 .042
H(20A) .4513 -.1321 .2807 .071
H(21B) .0778 -.1832 .3035 .086
H(21A) .2002 -.1535 .3478 .077
H(22B) .2484 .0063 .3183 .075
H(22A) .0337 .0097 .3261 .063
H(23B) -.1623 .1932 -.0802 .065
H(23A) -.2286 .1387 -.1390 .060
H(24C) -.190(8) .024(4) -.161(2) .141
H(24B) -.018(7) -.087(4) -.1255(19) .113
H(24A) -.141(10) -.106(5) -.113(2) .155
H(25C) .1538 .1640 -.0672 .085
H(25B) .0755 .2030 -.0043 .058
H(25A) .2795 .1658 -.0203 .049
H(26A) .1198 .1547 .1225 .065
H(26B) -.0728 .1631 .1121 .083
H(26C) -.0048 .1860 .0648 .059
H(27C) -.0106 -.1805 .1528 .052
H(27B) -.1253 -.1547 .1022 .060
H(27A) .0936 -.1771 .0950 .081
H(28C) .0166 .1270 .2668 .074
H(28B) .2260 .1274 .2602 .078
H(28A) .1068 .1341 .2119 .046
H(29C) .4650 -.2599 .1906 .087
H(29B) .4065 -.1920 .1475 .067
H(29A) .5596 -.1565 .1933 .072
H(30C) .4073 -.3048 .3194 .116
H(30B) .3481 -.3339 .2619 .087
H(30A) .5090 -.3019 .2703 .091
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(2) C(1) C(10) 118.1(2) yes
O(1) C(3) O(2) 122.8(2) yes
O(2) C(3) C(2) 112.8(2) yes
C(5) C(4) C(24) 117.9(3) yes
C(4) C(5) C(6) 112.0(2) yes
C(6) C(5) C(10) 111.2(2) yes
C(6) C(7) C(8) 113.5(2) yes
C(7) C(8) C(14) 110.7(2) yes
C(8) C(9) C(11) 109.2(2) yes
C(1) C(10) C(5) 109.8(2) yes
C(5) C(10) C(9) 107.7(2) yes
C(9) C(11) C(12) 113.9(2) yes
C(12) C(13) C(14) 120.3(2) yes
C(14) C(13) C(18) 120.3(2) yes
C(8) C(14) C(15) 109.3(2) yes
C(15) C(16) C(17) 112.4(2) yes
C(16) C(17) C(22) 110.8(2) yes
C(13) C(18) C(19) 113.6(2) yes
C(18) C(19) C(20) 110.3(2) yes
C(20) C(21) C(22) 110.8(3) yes
C(1) C(2) C(3) 117.0(2) yes
O(1) C(3) C(2) 124.3(2) yes
C(5) C(4) C(23) 121.3(3) yes
C(23) C(4) C(24) 120.5(3) yes
C(4) C(5) C(10) 115.7(2) yes
C(5) C(6) C(7) 110.3(2) yes
C(7) C(8) C(9) 110.4(2) yes
C(9) C(8) C(14) 107.5(2) yes
C(8) C(9) C(10) 117.9(2) yes
C(10) C(9) C(11) 113.3(2) yes
C(9) C(10) C(25) 114.3(2) yes
C(11) C(12) C(13) 126.4(2) yes
C(12) C(13) C(18) 119.4(2) yes
C(8) C(14) C(13) 109.0(2) yes
C(13) C(14) C(15) 111.2(2) yes
C(14) C(15) C(16) 114.1(2) yes
C(16) C(17) C(18) 108.3(2) yes
C(18) C(17) C(22) 110.9(2) yes
C(13) C(18) C(17) 111.1(2) yes
C(17) C(18) C(19) 113.4(2) yes
C(19) C(20) C(21) 110.3(3) yes
C(17) C(22) C(21) 114.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(3) 1.210(3) yes
C(1) C(2) 1.539(3) yes
C(2) C(3) 1.500(4) yes
C(4) C(23) 1.404(5) yes
C(5) C(6) 1.525(3) yes
C(6) C(7) 1.517(4) yes
C(8) C(9) 1.559(3) yes
C(9) C(11) 1.528(3) yes
C(11) C(12) 1.505(4) yes
C(13) C(14) 1.533(3) yes
C(14) C(15) 1.547(3) yes
C(15) C(16) 1.530(4) yes
C(17) C(28) 1.538(4) yes
C(19) C(20) 1.546(4) yes
C(20) C(21) 1.518(5) yes
C(21) C(22) 1.498(5) yes
O(2) C(3) 1.318(3) yes
C(1) C(10) 1.551(3) yes
C(4) C(5) 1.528(3) yes
C(4) C(24) 1.419(5) yes
C(5) C(10) 1.566(3) yes
C(7) C(8) 1.537(3) yes
C(8) C(14) 1.599(3) yes
C(9) C(10) 1.576(3) yes
C(12) C(13) 1.325(3) yes
C(13) C(18) 1.528(4) yes
C(16) C(17) 1.531(4) yes
C(17) C(22) 1.544(4) yes
C(18) C(19) 1.562(5) yes
