#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/68/2226853.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_2226853
loop_
_publ_author_name
'Feng, Gang'
'Zhang, Jing'
'Li, Jun'
'Satyanandamurty, Tirumani'
'Wu, Jun'
_publ_section_title
;
 Xyloccensin L
;
_journal_coeditor_code           EZ2224
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2111
_journal_page_last               o2112
_journal_paper_doi               10.1107/S1600536810028527
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H40 O10'
_chemical_formula_moiety         'C32 H40 O10'
_chemical_formula_sum            'C32 H40 O10'
_chemical_formula_weight         584.64
_chemical_name_common            'Xyloccensin L'
_chemical_name_systematic
;
(1R,4aR,4bS,5aR,6aR,9R,
10S,10aS,10bR,12aR,13R)-1-(furan-3-yl)-
6a-hydroxy-10-(2-methoxy-2-oxoethyl)-9,10a,12a-trimethyl-3-oxododecahydro-
1H,3H,5aH-6,9-methanoisochromeno[6,5-
f]oxireno[g]chromen-13-yl (2E)-2-methylbut-2-enoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3859(4)
_cell_length_b                   11.0454(5)
_cell_length_c                   31.0799(13)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.26
_cell_volume                     2878.8(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3202
_reflns_number_total             3569
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ez2224.cif
_cod_data_source_block           I
_cod_database_code               2226853
_cod_database_fobs_code          2226853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5981(3) 0.5741(2) 0.22231(7) 0.0195(4) Uani d . 1 . .
C C2 0.7232(3) 0.6275(2) 0.19155(7) 0.0182(4) Uani d . 1 . .
H H2 0.7917 0.6848 0.2082 0.022 Uiso calc R 1 . .
C C3 0.6325(3) 0.7006(2) 0.15695(7) 0.0189(5) Uani d . 1 . .
H H3 0.6422 0.7889 0.1635 0.023 Uiso calc R 1 . .
C C4 0.4563(3) 0.6652(2) 0.15701(7) 0.0179(4) Uani d . 1 . .
C C5 0.4478(3) 0.5242(2) 0.15534(7) 0.0164(4) Uani d . 1 . .
H H5 0.5271 0.4973 0.1333 0.020 Uiso calc R 1 . .
C C6 0.2853(3) 0.4755(2) 0.14117(7) 0.0191(4) Uani d . 1 . .
H H6A 0.2777 0.3897 0.1501 0.023 Uiso calc R 1 . .
H H6B 0.2015 0.5207 0.1568 0.023 Uiso calc R 1 . .
C C7 0.2499(3) 0.4829(2) 0.09360(7) 0.0200(5) Uani d . 1 . .
C C8 0.7803(3) 0.4010(2) 0.17338(7) 0.0174(4) Uani d . 1 . .
C C9 0.6201(3) 0.36277(19) 0.19238(7) 0.0172(4) Uani d . 1 . .
H H9 0.6436 0.3283 0.2214 0.021 Uiso calc R 1 . .
C C10 0.5048(3) 0.4712(2) 0.19984(7) 0.0169(4) Uani d . 1 . .
C C11 0.5487(3) 0.2586(2) 0.16552(7) 0.0184(4) Uani d . 1 . .
H H11A 0.4458 0.2333 0.1783 0.022 Uiso calc R 1 . .
H H11B 0.5280 0.2874 0.1359 0.022 Uiso calc R 1 . .
C C12 0.6618(3) 0.1505(2) 0.16406(8) 0.0212(5) Uani d . 1 . .
H H12A 0.6235 0.0933 0.1418 0.025 Uiso calc R 1 . .
H H12B 0.6574 0.1084 0.1921 0.025 Uiso calc R 1 . .
C C13 0.8391(3) 0.1833(2) 0.15411(7) 0.0187(5) Uani d . 1 . .
C C14 0.8571(3) 0.31658(19) 0.14091(7) 0.0170(4) Uani d . 1 . .
H H14 0.9738 0.3352 0.1406 0.020 Uiso calc R 1 . .
C C15 0.7927(3) 0.3404(2) 0.09497(7) 0.0187(4) Uani d . 1 . .
H H15A 0.6988 0.3943 0.0975 0.022 Uiso calc R 1 . .
H H15B 0.8755 0.3853 0.0788 0.022 Uiso calc R 1 . .
C C16 0.7446(3) 0.2319(2) 0.06835(7) 0.0196(5) Uani d . 1 . .
C C17 0.8969(3) 0.1031(2) 0.11665(7) 0.0198(5) Uani d . 1 . .
H H17 0.8806 0.0173 0.1259 0.024 Uiso calc R 1 . .
C C18 0.9417(3) 0.1573(2) 0.19414(7) 0.0252(5) Uani d . 1 . .
H H18A 1.0508 0.1857 0.1891 0.038 Uiso calc R 1 . .
H H18B 0.9429 0.0700 0.1998 0.038 Uiso calc R 1 . .
H H18C 0.8966 0.1997 0.2190 0.038 Uiso calc R 1 . .
C C19 0.3680(3) 0.4315(2) 0.22968(7) 0.0200(5) Uani d . 1 . .
H H19A 0.4090 0.4204 0.2589 0.030 Uiso calc R 1 . .
H H19B 0.3230 0.3551 0.2193 0.030 Uiso calc R 1 . .
H H19C 0.2848 0.4939 0.2298 0.030 Uiso calc R 1 . .
C C20 1.0686(3) 0.1145(2) 0.10408(8) 0.0229(5) Uani d . 1 . .
C C21 1.1915(3) 0.0517(3) 0.12110(9) 0.0388(7) Uani d . 1 . .
H H21 1.1806 -0.0064 0.1435 0.047 Uiso calc R 1 . .
C C22 1.1390(3) 0.1892(2) 0.07166(9) 0.0291(6) Uani d . 1 . .
H H22 1.0848 0.2445 0.0534 0.035 Uiso calc R 1 . .
C C23 1.2970(3) 0.1660(2) 0.07200(10) 0.0352(6) Uani d . 1 . .
H H23 1.3731 0.2034 0.0536 0.042 Uiso calc R 1 . .
C C28 0.3676(3) 0.7303(2) 0.12087(7) 0.0227(5) Uani d . 1 . .
H H28A 0.2525 0.7192 0.1246 0.034 Uiso calc R 1 . .
H H28B 0.4003 0.6966 0.0931 0.034 Uiso calc R 1 . .
H H28C 0.3931 0.8168 0.1217 0.034 Uiso calc R 1 . .
C C29 0.3932(3) 0.7090(2) 0.20030(7) 0.0216(5) Uani d . 1 . .
H H29A 0.3890 0.7986 0.2004 0.026 Uiso calc R 1 . .
H H29B 0.2834 0.6783 0.2046 0.026 Uiso calc R 1 . .
C C30 0.8289(3) 0.5291(2) 0.17323(7) 0.0186(4) Uani d . 1 . .
H H30 0.9032 0.5542 0.1497 0.022 Uiso calc R 1 . .
C C31 0.3549(4) 0.4634(3) 0.02342(7) 0.0309(6) Uani d . 1 . .
H H31A 0.2752 0.4020 0.0160 0.046 Uiso calc R 1 . .
H H31B 0.4555 0.4450 0.0088 0.046 Uiso calc R 1 . .
H H31C 0.3168 0.5433 0.0143 0.046 Uiso calc R 1 . .
C C32 0.8270(3) 0.7374(2) 0.10287(7) 0.0201(5) Uani d . 1 . .
C C33 0.8800(3) 0.7130(2) 0.05808(7) 0.0217(5) Uani d . 1 . .
C C34 0.8116(3) 0.6249(2) 0.03490(7) 0.0239(5) Uani d . 1 . .
H H34 0.7187 0.5880 0.0464 0.029 Uiso calc R 1 . .
C C35 0.8694(4) 0.5802(3) -0.00750(8) 0.0334(6) Uani d . 1 . .
H H35A 0.9248 0.6458 -0.0226 0.050 Uiso calc R 1 . .
H H35B 0.7784 0.5530 -0.0248 0.050 Uiso calc R 1 . .
H H35C 0.9430 0.5124 -0.0030 0.050 Uiso calc R 1 . .
C C36 1.0232(3) 0.7845(3) 0.04405(8) 0.0308(6) Uani d . 1 . .
H H36A 1.1197 0.7488 0.0565 0.046 Uiso calc R 1 . .
H H36B 1.0125 0.8684 0.0539 0.046 Uiso calc R 1 . .
H H36C 1.0309 0.7831 0.0126 0.046 Uiso calc R 1 . .
O O1 0.6661(2) 0.53802(16) 0.26154(5) 0.0239(4) Uani d . 1 . .
H H1 0.7477 0.4960 0.2567 0.036 Uiso calc R 1 . .
O O2 0.69261(19) 0.67773(14) 0.11384(5) 0.0196(3) Uani d . 1 . .
O O3 0.8976(2) 0.80205(15) 0.12781(5) 0.0266(4) Uani d . 1 . .
O O4 0.1193(2) 0.50008(15) 0.07891(6) 0.0272(4) Uani d . 1 . .
O O5 0.3803(2) 0.46342(16) 0.06975(5) 0.0231(4) Uani d . 1 . .
O O6 0.89406(19) 0.44735(15) 0.20546(5) 0.0208(3) Uani d . 1 . .
O O7 0.6602(2) 0.24246(16) 0.03686(5) 0.0278(4) Uani d . 1 . .
O O8 0.7975(2) 0.12148(15) 0.07864(5) 0.0217(3) Uani d . 1 . .
O O9 1.3317(2) 0.0814(2) 0.10248(7) 0.0412(5) Uani d . 1 . .
O O10 0.4921(2) 0.66853(14) 0.23485(5) 0.0219(4) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O10 . . 102.93(16) ?
O1 C1 C2 . . 111.83(19) ?
O10 C1 C2 . . 108.37(18) ?
O1 C1 C10 . . 112.88(18) ?
O10 C1 C10 . . 110.26(18) ?
C2 C1 C10 . . 110.26(17) ?
C30 C2 C1 . . 110.99(18) ?
C30 C2 C3 . . 113.69(18) ?
C1 C2 C3 . . 107.30(18) ?
C30 C2 H2 . . 108.2 ?
C1 C2 H2 . . 108.2 ?
C3 C2 H2 . . 108.2 ?
O2 C3 C4 . . 106.98(17) ?
O2 C3 C2 . . 112.33(18) ?
C4 C3 C2 . . 109.95(18) ?
O2 C3 H3 . . 109.2 ?
C4 C3 H3 . . 109.2 ?
C2 C3 H3 . . 109.2 ?
C29 C4 C28 . . 109.30(18) ?
C29 C4 C3 . . 104.77(18) ?
C28 C4 C3 . . 110.43(19) ?
C29 C4 C5 . . 109.33(18) ?
C28 C4 C5 . . 115.08(18) ?
C3 C4 C5 . . 107.43(18) ?
C6 C5 C4 . . 113.65(19) ?
C6 C5 C10 . . 113.09(18) ?
C4 C5 C10 . . 109.14(18) ?
C6 C5 H5 . . 106.8 ?
C4 C5 H5 . . 106.8 ?
C10 C5 H5 . . 106.8 ?
C7 C6 C5 . . 115.98(19) ?
C7 C6 H6A . . 108.3 ?
C5 C6 H6A . . 108.3 ?
C7 C6 H6B . . 108.3 ?
C5 C6 H6B . . 108.3 ?
H6A C6 H6B . . 107.4 ?
O4 C7 O5 . . 124.0(2) ?
O4 C7 C6 . . 124.0(2) ?
O5 C7 C6 . . 111.90(19) ?
O6 C8 C30 . . 59.23(13) ?
O6 C8 C14 . . 112.87(18) ?
C30 C8 C14 . . 118.07(19) ?
O6 C8 C9 . . 113.87(17) ?
C30 C8 C9 . . 120.70(19) ?
C14 C8 C9 . . 117.45(18) ?
C8 C9 C11 . . 109.77(17) ?
C8 C9 C10 . . 113.02(18) ?
C11 C9 C10 . . 114.46(18) ?
C8 C9 H9 . . 106.3 ?
C11 C9 H9 . . 106.3 ?
C10 C9 H9 . . 106.3 ?
C19 C10 C1 . . 108.32(17) ?
C19 C10 C9 . . 109.48(18) ?
C1 C10 C9 . . 108.61(17) ?
C19 C10 C5 . . 114.11(18) ?
C1 C10 C5 . . 106.07(17) ?
C9 C10 C5 . . 110.08(17) ?
C12 C11 C9 . . 111.02(19) ?
C12 C11 H11A . . 109.4 ?
C9 C11 H11A . . 109.4 ?
C12 C11 H11B . . 109.4 ?
C9 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C11 C12 C13 . . 114.63(18) ?
C11 C12 H12A . . 108.6 ?
C13 C12 H12A . . 108.6 ?
C11 C12 H12B . . 108.6 ?
C13 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
C14 C13 C18 . . 109.84(19) ?
C14 C13 C17 . . 108.53(17) ?
C18 C13 C17 . . 109.13(18) ?
C14 C13 C12 . . 111.65(18) ?
C18 C13 C12 . . 109.20(18) ?
C17 C13 C12 . . 108.44(19) ?
C8 C14 C13 . . 111.67(17) ?
C8 C14 C15 . . 111.12(18) ?
C13 C14 C15 . . 112.00(18) ?
C8 C14 H14 . . 107.2 ?
C13 C14 H14 . . 107.2 ?
C15 C14 H14 . . 107.2 ?
C16 C15 C14 . . 117.57(18) ?
C16 C15 H15A . . 107.9 ?
C14 C15 H15A . . 107.9 ?
C16 C15 H15B . . 107.9 ?
C14 C15 H15B . . 107.9 ?
H15A C15 H15B . . 107.2 ?
O7 C16 O8 . . 118.3(2) ?
O7 C16 C15 . . 121.4(2) ?
O8 C16 C15 . . 120.26(19) ?
O8 C17 C20 . . 109.06(18) ?
O8 C17 C13 . . 110.62(18) ?
C20 C17 C13 . . 116.84(19) ?
O8 C17 H17 . . 106.6 ?
C20 C17 H17 . . 106.6 ?
C13 C17 H17 . . 106.6 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C22 . . 105.0(2) ?
C21 C20 C17 . . 126.1(2) ?
C22 C20 C17 . . 129.0(2) ?
C20 C21 O9 . . 111.8(3) ?
C20 C21 H21 . . 124.1 ?
O9 C21 H21 . . 124.1 ?
C23 C22 C20 . . 106.9(3) ?
C23 C22 H22 . . 126.6 ?
C20 C22 H22 . . 126.6 ?
C22 C23 O9 . . 110.2(3) ?
C22 C23 H23 . . 124.9 ?
O9 C23 H23 . . 124.9 ?
C4 C28 H28A . . 109.5 ?
C4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O10 C29 C4 . . 111.23(18) ?
O10 C29 H29A . . 109.4 ?
C4 C29 H29A . . 109.4 ?
O10 C29 H29B . . 109.4 ?
C4 C29 H29B . . 109.4 ?
H29A C29 H29B . . 108.0 ?
O6 C30 C8 . . 60.37(14) ?
O6 C30 C2 . . 113.99(18) ?
C8 C30 C2 . . 121.8(2) ?
O6 C30 H30 . . 116.2 ?
C8 C30 H30 . . 116.2 ?
C2 C30 H30 . . 116.2 ?
O5 C31 H31A . . 109.5 ?
O5 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O5 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O3 C32 O2 . . 122.4(2) ?
O3 C32 C33 . . 124.2(2) ?
O2 C32 C33 . . 113.45(19) ?
C34 C33 C32 . . 120.5(2) ?
C34 C33 C36 . . 124.6(2) ?
C32 C33 C36 . . 114.5(2) ?
C33 C34 C35 . . 125.3(2) ?
C33 C34 H34 . . 117.3 ?
C35 C34 H34 . . 117.3 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C1 O1 H1 . . 109.5 ?
C32 O2 C3 . . 115.97(17) ?
C7 O5 C31 . . 115.3(2) ?
C30 O6 C8 . . 60.40(13) ?
C16 O8 C17 . . 120.65(17) ?
C21 O9 C23 . . 106.2(2) ?
C1 O10 C29 . . 112.70(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.404(3) ?
C1 O10 . 1.424(3) ?
C1 C2 . 1.537(3) ?
C1 C10 . 1.546(3) ?
C2 C30 . 1.514(3) ?
C2 C3 . 1.545(3) ?
C2 H2 . 1.0000 ?
C3 O2 . 1.454(3) ?
C3 C4 . 1.529(3) ?
C3 H3 . 1.0000 ?
C4 C29 . 1.525(3) ?
C4 C28 . 1.527(3) ?
C4 C5 . 1.559(3) ?
C5 C6 . 1.530(3) ?
C5 C10 . 1.576(3) ?
C5 H5 . 1.0000 ?
C6 C7 . 1.510(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O4 . 1.202(3) ?
C7 O5 . 1.339(3) ?
C8 O6 . 1.472(3) ?
C8 C30 . 1.472(3) ?
C8 C14 . 1.518(3) ?
C8 C9 . 1.527(3) ?
C9 C11 . 1.542(3) ?
C9 C10 . 1.557(3) ?
C9 H9 . 1.0000 ?
C10 C19 . 1.539(3) ?
C11 C12 . 1.525(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.561(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.536(3) ?
C13 C18 . 1.540(3) ?
C13 C17 . 1.541(3) ?
C14 C15 . 1.549(3) ?
C14 H14 . 1.0000 ?
C15 C16 . 1.511(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 O7 . 1.213(3) ?
C16 O8 . 1.336(3) ?
C17 O8 . 1.460(3) ?
C17 C20 . 1.498(3) ?
C17 H17 . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.350(4) ?
C20 C22 . 1.429(4) ?
C21 O9 . 1.351(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.350(4) ?
C22 H22 . 0.9500 ?
C23 O9 . 1.362(4) ?
C23 H23 . 0.9500 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 O10 . 1.429(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 O6 . 1.455(3) ?
C30 H30 . 1.0000 ?
C31 O5 . 1.455(3) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 O3 . 1.209(3) ?
C32 O2 . 1.349(3) ?
C32 C33 . 1.486(3) ?
C33 C34 . 1.339(3) ?
C33 C36 . 1.503(3) ?
C34 C35 . 1.488(3) ?
C34 H34 . 0.9500 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
O1 H1 . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O6 . 0.84 2.08 2.774(2) 139.4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C30 . . . . 73.3(2) ?
O10 C1 C2 C30 . . . . -173.89(17) ?
C10 C1 C2 C30 . . . . -53.1(2) ?
O1 C1 C2 C3 . . . . -161.90(17) ?
O10 C1 C2 C3 . . . . -49.1(2) ?
C10 C1 C2 C3 . . . . 71.6(2) ?
C30 C2 C3 O2 . . . . -12.4(3) ?
C1 C2 C3 O2 . . . . -135.55(18) ?
C30 C2 C3 C4 . . . . 106.6(2) ?
C1 C2 C3 C4 . . . . -16.5(2) ?
O2 C3 C4 C29 . . . . -171.39(17) ?
C2 C3 C4 C29 . . . . 66.4(2) ?
O2 C3 C4 C28 . . . . -53.8(2) ?
C2 C3 C4 C28 . . . . -176.06(17) ?
O2 C3 C4 C5 . . . . 72.4(2) ?
C2 C3 C4 C5 . . . . -49.8(2) ?
C29 C4 C5 C6 . . . . 85.0(2) ?
C28 C4 C5 C6 . . . . -38.5(3) ?
C3 C4 C5 C6 . . . . -161.87(17) ?
C29 C4 C5 C10 . . . . -42.3(2) ?
C28 C4 C5 C10 . . . . -165.69(18) ?
C3 C4 C5 C10 . . . . 70.9(2) ?
C4 C5 C6 C7 . . . . 76.8(2) ?
C10 C5 C6 C7 . . . . -158.06(19) ?
C5 C6 C7 O4 . . . . -146.4(2) ?
C5 C6 C7 O5 . . . . 36.0(3) ?
O6 C8 C9 C11 . . . . -149.39(18) ?
C30 C8 C9 C11 . . . . 143.4(2) ?
C14 C8 C9 C11 . . . . -14.3(3) ?
O6 C8 C9 C10 . . . . 81.5(2) ?
C30 C8 C9 C10 . . . . 14.3(3) ?
C14 C8 C9 C10 . . . . -143.36(19) ?
O1 C1 C10 C19 . . . . 61.0(2) ?
O10 C1 C10 C19 . . . . -53.5(2) ?
C2 C1 C10 C19 . . . . -173.09(18) ?
O1 C1 C10 C9 . . . . -57.8(2) ?
O10 C1 C10 C9 . . . . -172.29(16) ?
C2 C1 C10 C9 . . . . 68.1(2) ?
O1 C1 C10 C5 . . . . -176.07(18) ?
O10 C1 C10 C5 . . . . 69.4(2) ?
C2 C1 C10 C5 . . . . -50.2(2) ?
C8 C9 C10 C19 . . . . -164.78(18) ?
C11 C9 C10 C19 . . . . 68.6(2) ?
C8 C9 C10 C1 . . . . -46.7(2) ?
C11 C9 C10 C1 . . . . -173.34(17) ?
C8 C9 C10 C5 . . . . 69.0(2) ?
C11 C9 C10 C5 . . . . -57.6(2) ?
C6 C5 C10 C19 . . . . -26.6(3) ?
C4 C5 C10 C19 . . . . 101.0(2) ?
C6 C5 C10 C1 . . . . -145.73(18) ?
C4 C5 C10 C1 . . . . -18.2(2) ?
C6 C5 C10 C9 . . . . 97.0(2) ?
C4 C5 C10 C9 . . . . -135.48(19) ?
C8 C9 C11 C12 . . . . 58.2(2) ?
C10 C9 C11 C12 . . . . -173.53(17) ?
C9 C11 C12 C13 . . . . -46.5(3) ?
C11 C12 C13 C14 . . . . -8.9(3) ?
C11 C12 C13 C18 . . . . 112.8(2) ?
C11 C12 C13 C17 . . . . -128.4(2) ?
O6 C8 C14 C13 . . . . 94.9(2) ?
C30 C8 C14 C13 . . . . 161.04(19) ?
C9 C8 C14 C13 . . . . -40.7(3) ?
O6 C8 C14 C15 . . . . -139.27(18) ?
C30 C8 C14 C15 . . . . -73.1(3) ?
C9 C8 C14 C15 . . . . 85.2(2) ?
C18 C13 C14 C8 . . . . -69.2(2) ?
C17 C13 C14 C8 . . . . 171.59(18) ?
C12 C13 C14 C8 . . . . 52.1(2) ?
C18 C13 C14 C15 . . . . 165.47(18) ?
C17 C13 C14 C15 . . . . 46.2(2) ?
C12 C13 C14 C15 . . . . -73.2(2) ?
C8 C14 C15 C16 . . . . -133.7(2) ?
C13 C14 C15 C16 . . . . -8.0(3) ?
C14 C15 C16 O7 . . . . 162.6(2) ?
C14 C15 C16 O8 . . . . -18.8(3) ?
C14 C13 C17 O8 . . . . -62.9(2) ?
C18 C13 C17 O8 . . . . 177.45(18) ?
C12 C13 C17 O8 . . . . 58.6(2) ?
C14 C13 C17 C20 . . . . 62.7(3) ?
C18 C13 C17 C20 . . . . -57.0(3) ?
C12 C13 C17 C20 . . . . -175.86(19) ?
O8 C17 C20 C21 . . . . -145.8(2) ?
C13 C17 C20 C21 . . . . 87.9(3) ?
O8 C17 C20 C22 . . . . 32.4(3) ?
C13 C17 C20 C22 . . . . -93.9(3) ?
C22 C20 C21 O9 . . . . 0.6(3) ?
C17 C20 C21 O9 . . . . 179.2(2) ?
C21 C20 C22 C23 . . . . -0.4(3) ?
C17 C20 C22 C23 . . . . -178.9(2) ?
C20 C22 C23 O9 . . . . 0.1(3) ?
C28 C4 C29 O10 . . . . -168.90(19) ?
C3 C4 C29 O10 . . . . -50.6(2) ?
C5 C4 C29 O10 . . . . 64.3(2) ?
C14 C8 C30 O6 . . . . -101.3(2) ?
C9 C8 C30 O6 . . . . 101.2(2) ?
O6 C8 C30 C2 . . . . -101.4(2) ?
C14 C8 C30 C2 . . . . 157.3(2) ?
C9 C8 C30 C2 . . . . -0.2(3) ?
C1 C2 C30 O6 . . . . -49.4(2) ?
C3 C2 C30 O6 . . . . -170.44(17) ?
C1 C2 C30 C8 . . . . 19.5(3) ?
C3 C2 C30 C8 . . . . -101.6(2) ?
O3 C32 C33 C34 . . . . 168.5(2) ?
O2 C32 C33 C34 . . . . -10.0(3) ?
O3 C32 C33 C36 . . . . -5.3(3) ?
O2 C32 C33 C36 . . . . 176.15(19) ?
C32 C33 C34 C35 . . . . -170.6(2) ?
C36 C33 C34 C35 . . . . 2.6(4) ?
O3 C32 O2 C3 . . . . 3.1(3) ?
C33 C32 O2 C3 . . . . -178.40(18) ?
C4 C3 O2 C32 . . . . 159.42(17) ?
C2 C3 O2 C32 . . . . -79.9(2) ?
O4 C7 O5 C31 . . . . -0.4(3) ?
C6 C7 O5 C31 . . . . 177.3(2) ?
C2 C30 O6 C8 . . . . 114.2(2) ?
C14 C8 O6 C30 . . . . 110.1(2) ?
C9 C8 O6 C30 . . . . -112.7(2) ?
O7 C16 O8 C17 . . . . -178.86(19) ?
C15 C16 O8 C17 . . . . 2.5(3) ?
C20 C17 O8 C16 . . . . -91.0(2) ?
C13 C17 O8 C16 . . . . 38.8(3) ?
C20 C21 O9 C23 . . . . -0.6(3) ?
C22 C23 O9 C21 . . . . 0.3(3) ?
O1 C1 O10 C29 . . . . -172.35(18) ?
C2 C1 O10 C29 . . . . 69.1(2) ?
C10 C1 O10 C29 . . . . -51.7(2) ?
C4 C29 O10 C1 . . . . -15.1(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656152
