# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_yd_dzt10_0m
_database_code_depnum_ccdc_archive 'CCDC 1861546'
loop_
_audit_author_name
_audit_author_address
'peniroquesine E'
;Key Laboratory of Functional Molecules Analysis and Biotransformation, Yunnan Provincial Department
China
;
_audit_update_record             
;
2018-08-11 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 O5'
_chemical_formula_sum            'C24 H32 O5'
_chemical_formula_weight         400.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.9119(7)
_cell_length_b                   7.4654(2)
_cell_length_c                   11.5725(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9990(10)
_cell_angle_gamma                90
_cell_volume                     2129.06(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      69.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   0.3183
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          1.050
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.695
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11165
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.587
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             3668
_reflns_number_gt                3627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.829
_reflns_Friedel_fraction_full    0.865

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+2.6126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3668
_refine_ls_number_parameters     270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27392(9) 0.1147(4) 1.35195(19) 0.0416(7) Uani 1 1 d . . . . .
O2 O 0.17680(10) 0.0803(4) 0.8360(2) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.191(2) 0.173(8) 0.813(5) 0.060 Uiso 1 1 d . U . . .
O3 O 0.15729(9) 0.4455(3) 0.9501(2) 0.0316(5) Uani 1 1 d . . . . .
O4 O 0.18273(12) 0.4072(4) 1.2590(2) 0.0509(7) Uani 1 1 d . . . . .
O5 O 0.2939(2) -0.1200(6) 1.2604(3) 0.0880(14) Uani 1 1 d . . . . .
C1 C -0.0824(2) -0.3335(7) 0.5582(8) 0.117(3) Uani 1 1 d . . . . .
H1 H -0.0856 -0.4223 0.6180 0.175 Uiso 1 1 calc R U . . .
H5 H -0.0485 -0.3536 0.5392 0.175 Uiso 1 1 calc R U . . .
H6 H -0.1132 -0.3454 0.4840 0.175 Uiso 1 1 calc R U . . .
C2 C -0.08206(19) -0.1431(7) 0.6111(7) 0.091(2) Uani 1 1 d . . . . .
C3 C -0.02495(17) -0.1138(6) 0.7076(6) 0.0669(15) Uani 1 1 d . . . . .
H22 H 0.0017 -0.1423 0.6635 0.080 Uiso 1 1 calc R U . . .
C4 C -0.01137(14) 0.0823(5) 0.7534(4) 0.0526(11) Uani 1 1 d . . . . .
C5 C 0.04899(14) 0.0861(5) 0.8310(4) 0.0410(9) Uani 1 1 d . . . . .
C6 C 0.07670(14) 0.2673(5) 0.8407(3) 0.0369(8) Uani 1 1 d . . . . .
H26 H 0.0824 0.2959 0.7620 0.044 Uiso 1 1 calc R U . . .
H27 H 0.0525 0.3601 0.8567 0.044 Uiso 1 1 calc R U . . .
C7 C 0.13057(13) 0.2744(4) 0.9397(3) 0.0304(7) Uani 1 1 d . . . . .
C8 C 0.16646(13) 0.1114(5) 0.9474(3) 0.0334(7) Uani 1 1 d . . . . .
C9 C 0.21915(12) 0.1251(5) 1.0503(3) 0.0323(7) Uani 1 1 d . . . . .
H28 H 0.2490 0.0559 1.0442 0.039 Uiso 1 1 calc R U . . .
C10 C 0.22693(13) 0.2273(5) 1.1493(3) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.27925(14) 0.2255(6) 1.2531(3) 0.0414(9) Uani 1 1 d . . . . .
H29 H 0.3089 0.1784 1.2244 0.050 Uiso 1 1 calc R U . . .
H30 H 0.2888 0.3493 1.2827 0.050 Uiso 1 1 calc R U . . .
C12 C 0.28281(14) -0.0590(6) 1.3436(3) 0.0440(10) Uani 1 1 d . . . . .
C13 C 0.27705(17) -0.1647(10) 1.4478(5) 0.081(2) Uani 1 1 d . . . . .
H31 H 0.2708 -0.2908 1.4241 0.122 Uiso 1 1 calc R U . . .
H2 H 0.2462 -0.1189 1.4711 0.122 Uiso 1 1 calc R U . . .
H32 H 0.3103 -0.1540 1.5167 0.122 Uiso 1 1 calc R U . . .
C14 C 0.13824(13) 0.3841(5) 1.0489(3) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.1054 0.4444 1.0586 0.038 Uiso 1 1 calc R U . . .
C15 C 0.18305(14) 0.3429(5) 1.1619(3) 0.0344(8) Uani 1 1 d . . . . .
C16 C -0.12890(18) -0.1360(8) 0.6666(8) 0.114(3) Uani 1 1 d . . . . .
H9 H -0.1625 -0.1768 0.6064 0.171 Uiso 1 1 calc R U . . .
H7 H -0.1336 -0.0127 0.6906 0.171 Uiso 1 1 calc R U . . .
H8 H -0.1205 -0.2141 0.7381 0.171 Uiso 1 1 calc R U . . .
C17 C -0.0892(2) -0.0094(7) 0.5102(6) 0.093(2) Uani 1 1 d . . . . .
H14 H -0.1268 -0.0181 0.4548 0.111 Uiso 1 1 calc R U . . .
H15 H -0.0645 -0.0419 0.4631 0.111 Uiso 1 1 calc R U . . .
C18 C -0.0781(2) 0.1858(6) 0.5528(6) 0.0755(19) Uani 1 1 d . . . . .
H12 H -0.0819 0.2645 0.4818 0.091 Uiso 1 1 calc R U . . .
H13 H -0.1049 0.2243 0.5929 0.091 Uiso 1 1 calc R U . . .
C19 C -0.02051(17) 0.2034(5) 0.6421(4) 0.0576(13) Uani 1 1 d . . . . .
H11 H 0.0061 0.1723 0.5998 0.069 Uiso 1 1 calc R U . . .
H10 H -0.0141 0.3295 0.6693 0.069 Uiso 1 1 calc R U . . .
C20 C -0.01064(17) -0.2402(6) 0.8152(6) 0.0709(16) Uani 1 1 d . . . . .
H21 H -0.0231 -0.3628 0.7874 0.085 Uiso 1 1 calc R U . . .
H20 H -0.0293 -0.2018 0.8739 0.085 Uiso 1 1 calc R U . . .
C21 C 0.05097(16) -0.2410(6) 0.8774(5) 0.0622(14) Uani 1 1 d . . . . .
H18 H 0.0587 -0.2923 0.9599 0.075 Uiso 1 1 calc R U . . .
H19 H 0.0682 -0.3192 0.8308 0.075 Uiso 1 1 calc R U . . .
C22 C 0.07579(15) -0.0566(5) 0.8872(4) 0.0455(10) Uani 1 1 d . . . . .
C23 C 0.13474(14) -0.0519(5) 0.9692(4) 0.0406(9) Uani 1 1 d . . . . .
H16 H 0.1533 -0.1621 0.9557 0.049 Uiso 1 1 calc R U . . .
H17 H 0.1352 -0.0517 1.0551 0.049 Uiso 1 1 calc R U . . .
C24 C -0.04368(15) 0.1548(6) 0.8346(5) 0.0615(13) Uani 1 1 d . . . . .
H24 H -0.0258 0.2623 0.8771 0.092 Uiso 1 1 calc R U . . .
H23 H -0.0453 0.0633 0.8941 0.092 Uiso 1 1 calc R U . . .
H25 H -0.0806 0.1849 0.7842 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.325(6) . ?
O1 C11 1.452(4) . ?
O2 C8 1.414(4) . ?
O2 H3 0.86(6) . ?
O3 C7 1.440(4) . ?
O3 C14 1.453(4) . ?
O4 C15 1.224(4) . ?
O5 C12 1.179(5) . ?
C1 C2 1.546(7) . ?
C1 H1 0.9800 . ?
C1 H5 0.9800 . ?
C1 H6 0.9800 . ?
C2 C17 1.503(10) . ?
C2 C16 1.539(10) . ?
C2 C3 1.570(6) . ?
C3 C20 1.515(8) . ?
C3 C4 1.560(6) . ?
C3 H22 1.0000 . ?
C4 C19 1.531(7) . ?
C4 C24 1.536(7) . ?
C4 C5 1.544(4) . ?
C5 C22 1.327(5) . ?
C5 C6 1.519(5) . ?
C6 C7 1.508(4) . ?
C6 H26 0.9900 . ?
C6 H27 0.9900 . ?
C7 C14 1.467(5) . ?
C7 C8 1.517(5) . ?
C8 C9 1.512(4) . ?
C8 C23 1.534(5) . ?
C9 C10 1.339(5) . ?
C9 H28 0.9500 . ?
C10 C15 1.471(5) . ?
C10 C11 1.509(4) . ?
C11 H29 0.9900 . ?
C11 H30 0.9900 . ?
C12 C13 1.486(5) . ?
C13 H31 0.9800 . ?
C13 H2 0.9800 . ?
C13 H32 0.9800 . ?
C14 C15 1.488(5) . ?
C14 H4 1.0000 . ?
C16 H9 0.9800 . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C17 C18 1.537(6) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 C19 1.536(5) . ?
C18 H12 0.9900 . ?
C18 H13 0.9900 . ?
C19 H11 0.9900 . ?
C19 H10 0.9900 . ?
C20 C21 1.535(5) . ?
C20 H21 0.9900 . ?
C20 H20 0.9900 . ?
C21 C22 1.508(6) . ?
C21 H18 0.9900 . ?
C21 H19 0.9900 . ?
C22 C23 1.529(5) . ?
C23 H16 0.9900 . ?
C23 H17 0.9900 . ?
C24 H24 0.9800 . ?
C24 H23 0.9800 . ?
C24 H25 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O1 C11 116.0(3) . . ?
C8 O2 H3 111(3) . . ?
C7 O3 C14 60.9(2) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H5 109.5 . . ?
H1 C1 H5 109.5 . . ?
C2 C1 H6 109.5 . . ?
H1 C1 H6 109.5 . . ?
H5 C1 H6 109.5 . . ?
C17 C2 C16 112.2(5) . . ?
C17 C2 C1 108.6(6) . . ?
C16 C2 C1 106.7(5) . . ?
C17 C2 C3 108.8(4) . . ?
C16 C2 C3 112.9(6) . . ?
C1 C2 C3 107.4(4) . . ?
C20 C3 C4 109.5(4) . . ?
C20 C3 C2 115.8(4) . . ?
C4 C3 C2 115.9(3) . . ?
C20 C3 H22 104.7 . . ?
C4 C3 H22 104.7 . . ?
C2 C3 H22 104.7 . . ?
C19 C4 C24 109.5(4) . . ?
C19 C4 C5 110.1(4) . . ?
C24 C4 C5 106.5(3) . . ?
C19 C4 C3 107.9(4) . . ?
C24 C4 C3 115.5(4) . . ?
C5 C4 C3 107.2(3) . . ?
C22 C5 C6 121.0(3) . . ?
C22 C5 C4 123.6(3) . . ?
C6 C5 C4 115.5(3) . . ?
C7 C6 C5 113.1(3) . . ?
C7 C6 H26 109.0 . . ?
C5 C6 H26 109.0 . . ?
C7 C6 H27 109.0 . . ?
C5 C6 H27 109.0 . . ?
H26 C6 H27 107.8 . . ?
O3 C7 C14 60.0(2) . . ?
O3 C7 C6 113.8(3) . . ?
C14 C7 C6 121.4(3) . . ?
O3 C7 C8 115.9(3) . . ?
C14 C7 C8 118.7(3) . . ?
C6 C7 C8 115.0(3) . . ?
O2 C8 C9 110.5(3) . . ?
O2 C8 C7 111.3(3) . . ?
C9 C8 C7 112.3(3) . . ?
O2 C8 C23 106.3(3) . . ?
C9 C8 C23 108.9(3) . . ?
C7 C8 C23 107.3(3) . . ?
C10 C9 C8 124.9(3) . . ?
C10 C9 H28 117.5 . . ?
C8 C9 H28 117.5 . . ?
C9 C10 C15 120.2(3) . . ?
C9 C10 C11 122.5(3) . . ?
C15 C10 C11 117.2(3) . . ?
O1 C11 C10 110.6(3) . . ?
O1 C11 H29 109.5 . . ?
C10 C11 H29 109.5 . . ?
O1 C11 H30 109.5 . . ?
C10 C11 H30 109.5 . . ?
H29 C11 H30 108.1 . . ?
O5 C12 O1 121.9(4) . . ?
O5 C12 C13 124.7(5) . . ?
O1 C12 C13 113.4(4) . . ?
C12 C13 H31 109.5 . . ?
C12 C13 H2 109.5 . . ?
H31 C13 H2 109.5 . . ?
C12 C13 H32 109.5 . . ?
H31 C13 H32 109.5 . . ?
H2 C13 H32 109.5 . . ?
O3 C14 C7 59.1(2) . . ?
O3 C14 C15 113.2(3) . . ?
C7 C14 C15 120.2(3) . . ?
O3 C14 H4 117.1 . . ?
C7 C14 H4 117.1 . . ?
C15 C14 H4 117.1 . . ?
O4 C15 C10 123.1(3) . . ?
O4 C15 C14 120.0(3) . . ?
C10 C15 C14 116.8(3) . . ?
C2 C16 H9 109.5 . . ?
C2 C16 H7 109.5 . . ?
H9 C16 H7 109.5 . . ?
C2 C16 H8 109.5 . . ?
H9 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C2 C17 C18 114.5(5) . . ?
C2 C17 H14 108.6 . . ?
C18 C17 H14 108.6 . . ?
C2 C17 H15 108.6 . . ?
C18 C17 H15 108.6 . . ?
H14 C17 H15 107.6 . . ?
C19 C18 C17 110.1(3) . . ?
C19 C18 H12 109.6 . . ?
C17 C18 H12 109.6 . . ?
C19 C18 H13 109.6 . . ?
C17 C18 H13 109.6 . . ?
H12 C18 H13 108.2 . . ?
C4 C19 C18 112.4(4) . . ?
C4 C19 H11 109.1 . . ?
C18 C19 H11 109.1 . . ?
C4 C19 H10 109.1 . . ?
C18 C19 H10 109.1 . . ?
H11 C19 H10 107.8 . . ?
C3 C20 C21 110.0(4) . . ?
C3 C20 H21 109.7 . . ?
C21 C20 H21 109.7 . . ?
C3 C20 H20 109.7 . . ?
C21 C20 H20 109.7 . . ?
H21 C20 H20 108.2 . . ?
C22 C21 C20 112.9(3) . . ?
C22 C21 H18 109.0 . . ?
C20 C21 H18 109.0 . . ?
C22 C21 H19 109.0 . . ?
C20 C21 H19 109.0 . . ?
H18 C21 H19 107.8 . . ?
C5 C22 C21 123.3(3) . . ?
C5 C22 C23 123.8(3) . . ?
C21 C22 C23 112.9(3) . . ?
C22 C23 C8 113.5(3) . . ?
C22 C23 H16 108.9 . . ?
C8 C23 H16 108.9 . . ?
C22 C23 H17 108.9 . . ?
C8 C23 H17 108.9 . . ?
H16 C23 H17 107.7 . . ?
C4 C24 H24 109.5 . . ?
C4 C24 H23 109.5 . . ?
H24 C24 H23 109.5 . . ?
C4 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
H23 C24 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C2 C3 C20 -179.0(5) . . . . ?
C16 C2 C3 C20 55.7(6) . . . . ?
C1 C2 C3 C20 -61.7(8) . . . . ?
C17 C2 C3 C4 50.7(7) . . . . ?
C16 C2 C3 C4 -74.6(7) . . . . ?
C1 C2 C3 C4 168.0(6) . . . . ?
C20 C3 C4 C19 174.0(4) . . . . ?
C2 C3 C4 C19 -52.8(6) . . . . ?
C20 C3 C4 C24 -63.1(5) . . . . ?
C2 C3 C4 C24 70.1(6) . . . . ?
C20 C3 C4 C5 55.4(5) . . . . ?
C2 C3 C4 C5 -171.4(5) . . . . ?
C19 C4 C5 C22 -142.2(4) . . . . ?
C24 C4 C5 C22 99.2(5) . . . . ?
C3 C4 C5 C22 -25.0(6) . . . . ?
C19 C4 C5 C6 38.4(5) . . . . ?
C24 C4 C5 C6 -80.2(5) . . . . ?
C3 C4 C5 C6 155.6(4) . . . . ?
C22 C5 C6 C7 -13.2(6) . . . . ?
C4 C5 C6 C7 166.2(3) . . . . ?
C14 O3 C7 C6 113.8(3) . . . . ?
C14 O3 C7 C8 -109.6(3) . . . . ?
C5 C6 C7 O3 -179.9(3) . . . . ?
C5 C6 C7 C14 -111.8(4) . . . . ?
C5 C6 C7 C8 43.1(5) . . . . ?
O3 C7 C8 O2 -79.1(3) . . . . ?
C14 C7 C8 O2 -147.5(3) . . . . ?
C6 C7 C8 O2 56.9(4) . . . . ?
O3 C7 C8 C9 45.4(4) . . . . ?
C14 C7 C8 C9 -23.0(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
O3 C7 C8 C23 164.9(3) . . . . ?
C14 C7 C8 C23 96.6(3) . . . . ?
C6 C7 C8 C23 -59.0(4) . . . . ?
O2 C8 C9 C10 148.1(3) . . . . ?
C7 C8 C9 C10 23.2(5) . . . . ?
C23 C8 C9 C10 -95.5(4) . . . . ?
C8 C9 C10 C15 -2.4(5) . . . . ?
C8 C9 C10 C11 175.6(3) . . . . ?
C12 O1 C11 C10 85.2(4) . . . . ?
C9 C10 C11 O1 -99.8(4) . . . . ?
C15 C10 C11 O1 78.2(4) . . . . ?
C11 O1 C12 O5 -0.6(6) . . . . ?
C11 O1 C12 C13 179.7(3) . . . . ?
C7 O3 C14 C15 112.4(3) . . . . ?
C6 C7 C14 O3 -101.1(3) . . . . ?
C8 C7 C14 O3 104.9(3) . . . . ?
O3 C7 C14 C15 -100.6(3) . . . . ?
C6 C7 C14 C15 158.4(3) . . . . ?
C8 C7 C14 C15 4.4(5) . . . . ?
C9 C10 C15 O4 162.9(4) . . . . ?
C11 C10 C15 O4 -15.1(5) . . . . ?
C9 C10 C15 C14 -18.5(5) . . . . ?
C11 C10 C15 C14 163.5(3) . . . . ?
O3 C14 C15 O4 129.1(4) . . . . ?
C7 C14 C15 O4 -164.3(3) . . . . ?
O3 C14 C15 C10 -49.5(4) . . . . ?
C7 C14 C15 C10 17.1(5) . . . . ?
C16 C2 C17 C18 74.2(6) . . . . ?
C1 C2 C17 C18 -168.1(5) . . . . ?
C3 C2 C17 C18 -51.5(7) . . . . ?
C2 C17 C18 C19 56.7(8) . . . . ?
C24 C4 C19 C18 -70.9(4) . . . . ?
C5 C4 C19 C18 172.3(4) . . . . ?
C3 C4 C19 C18 55.6(5) . . . . ?
C17 C18 C19 C4 -58.3(7) . . . . ?
C4 C3 C20 C21 -65.8(5) . . . . ?
C2 C3 C20 C21 160.9(5) . . . . ?
C3 C20 C21 C22 41.3(6) . . . . ?
C6 C5 C22 C21 -177.9(4) . . . . ?
C4 C5 C22 C21 2.8(7) . . . . ?
C6 C5 C22 C23 2.5(7) . . . . ?
C4 C5 C22 C23 -176.8(4) . . . . ?
C20 C21 C22 C5 -10.3(8) . . . . ?
C20 C21 C22 C23 169.3(4) . . . . ?
C5 C22 C23 C8 -20.2(6) . . . . ?
C21 C22 C23 C8 160.2(4) . . . . ?
O2 C8 C23 C22 -73.6(4) . . . . ?
C9 C8 C23 C22 167.3(3) . . . . ?
C7 C8 C23 C22 45.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H32 O4 0.98 2.59 3.272(6) 127.0 4_548
C11 H30 O2 0.99 2.53 3.178(5) 122.7 4_557
C9 H28 O3 0.95 2.55 3.472(4) 164.9 4_547
O2 H3 O5 0.86(6) 1.87(6) 2.712(5) 168(5) 4_557
C13 H32 O4 0.98 2.59 3.272(6) 127.0 4_548
C11 H30 O2 0.99 2.53 3.178(5) 122.7 4_557
C9 H28 O3 0.95 2.55 3.472(4) 164.9 4_547
O2 H3 O5 0.86(6) 1.87(6) 2.712(5) 168(5) 4_557
O2 H3 O5 0.86(6) 1.87(6) 2.712(5) 168(5) 4_557
C9 H28 O3 0.95 2.55 3.472(4) 164.9 4_547
C11 H30 O2 0.99 2.53 3.178(5) 122.7 4_557
C13 H32 O4 0.98 2.59 3.272(6) 127.0 4_548
O2 H3 O5 0.86(6) 1.87(6) 2.712(5) 168(5) 4_557
C9 H28 O3 0.95 2.55 3.472(4) 164.9 4_547
C11 H30 O2 0.99 2.53 3.178(5) 122.7 4_557
C13 H32 O4 0.98 2.59 3.272(6) 127.0 4_548
O2 H3 O5 0.86(6) 1.87(6) 2.712(5) 168(5) 4_557
C9 H28 O3 0.95 2.55 3.472(4) 164.9 4_547
C11 H30 O2 0.99 2.53 3.178(5) 122.7 4_557
C13 H32 O4 0.98 2.59 3.272(6) 127.0 4_548

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dzt81
_database_code_depnum_ccdc_archive 'CCDC 1901871'
loop_
_audit_author_name
_audit_author_address
'expanstine D'
;Yunnan University
China
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_chemical_name_systematic        'expanstine D'
_chemical_name_common            ?
_chemical_formula_moiety         '3(C22 H30 O4), H2 O'
_chemical_formula_sum            'C66 H92 O13'
_chemical_formula_iupac          ?
_chemical_formula_weight         1093.39
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.7263(5)
_cell_length_b                   18.5197(7)
_cell_length_c                   24.0727(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5673.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      3.0106
_cell_measurement_theta_max      72.3415
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368

_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            52740
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         72.43
_diffrn_reflns_theta_full        72.43
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             11215
_reflns_number_gt                10100
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1322
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_number_reflns         11215
_refine_ls_number_parameters     723
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4108 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.52721(15) 0.68940(10) 0.76491(9) 0.0268(4) Uani d . . . 1 . .
H H88 0.496964 0.650102 0.757995 0.04 Uiso calc U . R 1 . .
O O2 0.84448(17) 0.66770(12) 0.71300(8) 0.0317(5) Uani d . . . 1 . .
O O3 0.73415(15) 0.47644(10) 0.81778(8) 0.0222(4) Uani d . . . 1 . .
O O4 0.88136(14) 0.64416(10) 0.85232(7) 0.0193(4) Uani d . . . 1 . .
O O5 0.58008(16) 1.06259(11) 0.75697(9) 0.0289(4) Uani d . . . 1 . .
H H89 0.539795 1.02715 0.752402 0.043 Uiso calc U . R 1 . .
O O6 0.88916(16) 1.00927(12) 0.70936(9) 0.0309(5) Uani d . . . 1 . .
O O7 0.74655(15) 0.82476(10) 0.80718(8) 0.0232(4) Uani d . . . 1 . .
O O8 0.90581(14) 0.98291(10) 0.85075(8) 0.0200(4) Uani d . . . 1 . .
O O9 0.43683(16) 0.82454(11) 0.76317(9) 0.0310(5) Uani d . . . 1 . .
H H90 0.467419 0.780989 0.761603 0.046 Uiso d U . R 1 . .
O O10 0.23145(16) 0.63685(11) 0.67709(8) 0.0273(4) Uani d . . . 1 . .
O O11 0.09841(14) 0.80987(10) 0.64678(8) 0.0215(4) Uani d . . . 1 . .
O O12 0.11098(18) 0.81277(15) 0.78961(9) 0.0408(6) Uani d . . . 1 . .
C C1 0.7411(2) 0.39491(16) 1.09210(12) 0.0280(6) Uani d . . . 1 . .
H H18 0.733696 0.383013 1.13158 0.042 Uiso calc U . R 1 . .
H H19 0.799768 0.36752 1.076287 0.042 Uiso calc U . R 1 . .
H H1 0.676102 0.382385 1.072486 0.042 Uiso calc U . R 1 . .
C C2 0.7625(2) 0.47618(15) 1.08577(11) 0.0219(5) Uani d . . . 1 . .
C C3 0.7589(2) 0.50343(14) 1.02435(11) 0.0183(5) Uani d . . . 1 . .
H H7 0.766265 0.557056 1.027201 0.022 Uiso calc U . R 1 . .
C C4 0.8524(2) 0.47922(13) 0.98649(11) 0.0168(5) Uani d . . . 1 . .
C C5 0.83987(19) 0.52353(13) 0.93212(10) 0.0157(5) Uani d . . . 1 . .
H H25 0.840422 0.575198 0.944187 0.019 Uiso calc U . R 1 . .
C C6 0.73311(19) 0.51284(13) 0.90338(11) 0.0175(5) Uani d . . . 1 . .
C C7 0.74736(19) 0.54730(13) 0.84478(10) 0.0171(5) Uani d . . . 1 . .
C C8 0.67483(19) 0.59984(13) 0.81799(11) 0.0188(5) Uani d . . . 1 . .
H H12 0.604927 0.604137 0.831434 0.023 Uiso calc U . R 1 . .
C C9 0.7057(2) 0.64116(14) 0.77546(11) 0.0202(5) Uani d . . . 1 . .
C C10 0.6308(2) 0.68802(14) 0.74250(11) 0.0236(5) Uani d . . . 1 . .
H H2 0.658574 0.737924 0.741374 0.028 Uiso calc U . R 1 . .
H H29 0.627589 0.669928 0.70384 0.028 Uiso calc U . R 1 . .
C C11 0.8181(2) 0.64208(14) 0.75708(11) 0.0222(5) Uani d . . . 1 . .
C C12 0.8989(2) 0.61406(15) 0.79753(11) 0.0216(5) Uani d . . . 1 . .
H H28 0.972945 0.608371 0.784366 0.026 Uiso calc U . R 1 . .
C C13 0.86255(19) 0.56807(14) 0.84305(10) 0.0176(5) Uani d . . . 1 . .
O O13 0.47282(18) 0.95383(13) 0.71526(12) 0.0439(6) Uani d . . . 1 . .
H H91 0.471837 0.90634 0.737316 0.066 Uiso d U . R 1 . .
H H92 0.391861 0.957659 0.722038 0.066 Uiso d U . R 1 . .
C C14 0.92002(19) 0.51947(14) 0.88369(11) 0.0186(5) Uani d . . . 1 . .
H H26 0.989539 0.539174 0.894229 0.022 Uiso calc U . R 1 . .
H H27 0.928215 0.469711 0.869308 0.022 Uiso calc U . R 1 . .
C C15 0.95505(19) 0.50174(14) 1.01544(11) 0.0198(5) Uani d . . . 1 . .
H H4 1.015496 0.484246 0.993336 0.024 Uiso calc U . R 1 . .
H H3 0.958854 0.555107 1.016803 0.024 Uiso calc U . R 1 . .
C C16 0.9634(2) 0.47175(15) 1.07469(12) 0.0224(5) Uani d . . . 1 . .
H H21 0.965464 0.418338 1.073349 0.027 Uiso calc U . R 1 . .
H H20 1.029533 0.488795 1.091934 0.027 Uiso calc U . R 1 . .
C C17 0.8702(2) 0.49605(15) 1.10998(12) 0.0236(5) Uani d . . . 1 . .
H H5 0.873654 0.549117 1.114568 0.028 Uiso calc U . R 1 . .
H H6 0.876612 0.474106 1.147326 0.028 Uiso calc U . R 1 . .
C C18 0.6517(2) 0.49176(14) 0.99591(12) 0.0211(5) Uani d . . . 1 . .
H H14 0.594873 0.507269 1.021367 0.025 Uiso calc U . R 1 . .
H H13 0.641956 0.43969 0.988158 0.025 Uiso calc U . R 1 . .
C C19 0.6434(2) 0.53452(14) 0.94113(11) 0.0198(5) Uani d . . . 1 . .
H H9 0.5754 0.524074 0.922822 0.024 Uiso calc U . R 1 . .
H H8 0.646795 0.586974 0.948866 0.024 Uiso calc U . R 1 . .
C C20 0.7195(2) 0.44095(14) 0.87165(11) 0.0216(5) Uani d . . . 1 . .
H H10 0.774846 0.405095 0.880246 0.026 Uiso calc U . R 1 . .
H H11 0.648853 0.419363 0.876229 0.026 Uiso calc U . R 1 . .
C C21 0.6796(2) 0.51666(17) 1.12028(12) 0.0300(6) Uani d . . . 1 . .
H H16 0.609283 0.499958 1.109802 0.045 Uiso calc U . R 1 . .
H H15 0.685372 0.568617 1.113178 0.045 Uiso calc U . R 1 . .
H H17 0.691384 0.507214 1.159846 0.045 Uiso calc U . R 1 . .
C C22 0.8572(2) 0.39764(13) 0.97409(11) 0.0209(5) Uani d . . . 1 . .
H H23 0.90245 0.389199 0.941783 0.031 Uiso calc U . R 1 . .
H H22 0.786345 0.379687 0.966244 0.031 Uiso calc U . R 1 . .
H H24 0.886 0.372159 1.006374 0.031 Uiso calc U . R 1 . .
C C23 0.6795(2) 1.04678(15) 0.73395(12) 0.0261(6) Uani d . . . 1 . .
H H30 0.72031 1.092079 0.730755 0.031 Uiso calc U . R 1 . .
H H32 0.66967 1.027172 0.696041 0.031 Uiso calc U . R 1 . .
C C24 0.7417(2) 0.99293(14) 0.76816(11) 0.0220(5) Uani d . . . 1 . .
C C25 0.6998(2) 0.95092(14) 0.80790(11) 0.0207(5) Uani d . . . 1 . .
H H57 0.628616 0.958066 0.818356 0.025 Uiso calc U . R 1 . .
C C26 0.7624(2) 0.89318(14) 0.83613(10) 0.0182(5) Uani d . . . 1 . .
C C27 0.73675(19) 0.85720(13) 0.89360(10) 0.0173(5) Uani d . . . 1 . .
C C28 0.64613(19) 0.88019(13) 0.92991(11) 0.0188(5) Uani d . . . 1 . .
H H55 0.579027 0.874106 0.909645 0.023 Uiso calc U . R 1 . .
H H56 0.653646 0.931721 0.940096 0.023 Uiso calc U . R 1 . .
C C29 0.6461(2) 0.83294(14) 0.98282(11) 0.0201(5) Uani d . . . 1 . .
H H35 0.58698 0.847478 1.007074 0.024 Uiso calc U . R 1 . .
H H54 0.635751 0.781748 0.972335 0.024 Uiso calc U . R 1 . .
C C30 0.75007(19) 0.84070(13) 1.01491(11) 0.0170(5) Uani d . . . 1 . .
H H53 0.760169 0.893981 1.019039 0.02 Uiso calc U . R 1 . .
C C31 0.7458(2) 0.81155(14) 1.07574(10) 0.0188(5) Uani d . . . 1 . .
C C32 0.6604(2) 0.85229(16) 1.10845(12) 0.0271(6) Uani d . . . 1 . .
H H31 0.590884 0.836752 1.095703 0.041 Uiso calc U . R 1 . .
H H52 0.668262 0.904324 1.102314 0.041 Uiso calc U . R 1 . .
H H51 0.667825 0.841731 1.148146 0.041 Uiso calc U . R 1 . .
C C33 0.8549(2) 0.98656(14) 0.75346(11) 0.0223(5) Uani d . . . 1 . .
C C34 0.9273(2) 0.95350(15) 0.79606(11) 0.0211(5) Uani d . . . 1 . .
H H58 1.001998 0.94401 0.785417 0.025 Uiso calc U . R 1 . .
C C35 0.8793(2) 0.90850(13) 0.83923(10) 0.0177(5) Uani d . . . 1 . .
C C36 0.7179(2) 0.78818(14) 0.85876(11) 0.0221(5) Uani d . . . 1 . .
H H34 0.766028 0.748127 0.868504 0.027 Uiso calc U . R 1 . .
H H33 0.643973 0.771599 0.85942 0.027 Uiso calc U . R 1 . .
C C37 0.8518(2) 0.82987(14) 1.10355(11) 0.0206(5) Uani d . . . 1 . .
H H47 0.856109 0.882818 1.108746 0.025 Uiso calc U . R 1 . .
H H36 0.853681 0.807274 1.140803 0.025 Uiso calc U . R 1 . .
C C38 0.9479(2) 0.80492(15) 1.07078(11) 0.0212(5) Uani d . . . 1 . .
H H37 0.948989 0.751502 1.069371 0.025 Uiso calc U . R 1 . .
H H46 1.012461 0.821246 1.089941 0.025 Uiso calc U . R 1 . .
C C39 0.94656(19) 0.83496(14) 1.01161(11) 0.0189(5) Uani d . . . 1 . .
H H38 1.008133 0.815981 0.991155 0.023 Uiso calc U . R 1 . .
H H39 0.953167 0.888188 1.01319 0.023 Uiso calc U . R 1 . .
C C40 0.84563(19) 0.81525(13) 0.97948(10) 0.0155(5) Uani d . . . 1 . .
C C41 0.84099(18) 0.86130(13) 0.92589(10) 0.0156(5) Uani d . . . 1 . .
H H40 0.845303 0.912412 0.939093 0.019 Uiso calc U . R 1 . .
C C42 0.9263(2) 0.85536(14) 0.88017(10) 0.0196(5) Uani d . . . 1 . .
H H41 0.996219 0.870967 0.893593 0.024 Uiso calc U . R 1 . .
H H42 0.931014 0.806 0.86459 0.024 Uiso calc U . R 1 . .
C C43 0.8482(2) 0.73389(13) 0.96605(11) 0.0211(5) Uani d . . . 1 . .
H H45 0.897307 0.72511 0.935437 0.032 Uiso calc U . R 1 . .
H H44 0.777723 0.717823 0.95522 0.032 Uiso calc U . R 1 . .
H H43 0.87112 0.707003 0.998949 0.032 Uiso calc U . R 1 . .
C C44 0.7215(2) 0.73032(15) 1.08012(12) 0.0251(6) Uani d . . . 1 . .
H H48 0.698044 0.71902 1.117917 0.038 Uiso calc U . R 1 . .
H H50 0.784987 0.70252 1.071595 0.038 Uiso calc U . R 1 . .
H H49 0.665938 0.717699 1.053649 0.038 Uiso calc U . R 1 . .
C C45 0.3276(2) 0.82829(17) 0.77527(12) 0.0293(6) Uani d . . . 1 . .
H H87 0.306796 0.879654 0.778178 0.035 Uiso calc U . R 1 . .
H H60 0.314737 0.805416 0.811813 0.035 Uiso calc U . R 1 . .
C C46 0.2597(2) 0.79214(15) 0.73253(11) 0.0250(6) Uani d . . . 1 . .
C C47 0.2974(2) 0.75665(15) 0.68858(11) 0.0230(5) Uani d . . . 1 . .
H H64 0.369571 0.76139 0.679219 0.028 Uiso calc U . R 1 . .
C C48 0.2287(2) 0.70988(14) 0.65401(11) 0.0215(5) Uani d . . . 1 . .
C C49 0.2534(2) 0.68008(14) 0.59475(11) 0.0196(5) Uani d . . . 1 . .
C C50 0.3455(2) 0.70376(14) 0.55960(11) 0.0206(5) Uani d . . . 1 . .
H H83 0.412178 0.694373 0.579552 0.025 Uiso calc U . R 1 . .
H H82 0.340804 0.756174 0.551907 0.025 Uiso calc U . R 1 . .
C C51 0.3433(2) 0.66098(14) 0.50465(11) 0.0209(5) Uani d . . . 1 . .
H H81 0.40311 0.676192 0.481122 0.025 Uiso calc U . R 1 . .
H H65 0.351526 0.60888 0.512732 0.025 Uiso calc U . R 1 . .
C C52 0.2398(2) 0.67303(13) 0.47266(11) 0.0191(5) Uani d . . . 1 . .
H H80 0.233213 0.726718 0.46991 0.023 Uiso calc U . R 1 . .
C C53 0.2413(2) 0.64667(15) 0.41103(11) 0.0232(5) Uani d . . . 1 . .
C C54 0.2596(2) 0.56512(16) 0.40442(13) 0.0291(6) Uani d . . . 1 . .
H H59 0.276004 0.554241 0.365533 0.044 Uiso calc U . R 1 . .
H H67 0.196012 0.538937 0.415457 0.044 Uiso calc U . R 1 . .
H H66 0.318403 0.550166 0.428041 0.044 Uiso calc U . R 1 . .
C C55 0.1444(2) 0.79398(16) 0.74460(12) 0.0272(6) Uani d . . . 1 . .
C C56 0.0707(2) 0.77356(16) 0.69848(12) 0.0248(6) Uani d . . . 1 . .
H H86 -0.005443 0.767059 0.707486 0.03 Uiso calc U . R 1 . .
C C57 0.1147(2) 0.73303(15) 0.65157(12) 0.0224(5) Uani d . . . 1 . .
C C58 0.0627(2) 0.68733(15) 0.60720(12) 0.0232(5) Uani d . . . 1 . .
H H61 -0.004198 0.708709 0.594159 0.028 Uiso calc U . R 1 . .
H H85 0.05044 0.637177 0.61987 0.028 Uiso calc U . R 1 . .
C C59 0.1498(2) 0.69165(13) 0.56256(11) 0.0193(5) Uani d . . . 1 . .
H H84 0.151381 0.743574 0.551192 0.023 Uiso calc U . R 1 . .
C C60 0.2670(2) 0.60685(15) 0.62452(11) 0.0239(6) Uani d . . . 1 . .
H H63 0.220114 0.568643 0.609892 0.029 Uiso calc U . R 1 . .
H H62 0.340707 0.589889 0.62548 0.029 Uiso calc U . R 1 . .
C C61 0.3292(2) 0.68525(17) 0.37923(12) 0.0292(6) Uani d . . . 1 . .
H H68 0.397402 0.666211 0.391105 0.044 Uiso calc U . R 1 . .
H H70 0.326043 0.737158 0.386958 0.044 Uiso calc U . R 1 . .
H H69 0.320211 0.677056 0.339292 0.044 Uiso calc U . R 1 . .
C C62 0.1369(2) 0.66993(15) 0.38387(12) 0.0258(6) Uani d . . . 1 . .
H H78 0.13702 0.723102 0.379663 0.031 Uiso calc U . R 1 . .
H H79 0.133063 0.648663 0.346189 0.031 Uiso calc U . R 1 . .
C C63 0.0390(2) 0.64795(15) 0.41603(12) 0.0250(6) Uani d . . . 1 . .
H H77 0.032748 0.594666 0.415874 0.03 Uiso calc U . R 1 . .
H H71 -0.023857 0.668097 0.39745 0.03 Uiso calc U . R 1 . .
C C64 0.0431(2) 0.67483(14) 0.47600(12) 0.0226(6) Uani d . . . 1 . .
H H73 -0.020098 0.657513 0.495971 0.027 Uiso calc U . R 1 . .
H H72 0.041363 0.728278 0.476043 0.027 Uiso calc U . R 1 . .
C C65 0.1418(2) 0.64918(14) 0.50720(11) 0.0197(5) Uani d . . . 1 . .
C C66 0.1332(2) 0.56702(14) 0.51771(12) 0.0241(6) Uani d . . . 1 . .
H H74 0.08899 0.558343 0.550368 0.036 Uiso calc U . R 1 . .
H H75 0.203412 0.547018 0.524206 0.036 Uiso calc U . R 1 . .
H H76 0.101695 0.543635 0.485204 0.036 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C10 . 1.424(3) ?
O1 H88 . 0.84 ?
O2 C11 . 1.210(3) ?
O3 C20 . 1.466(3) ?
O3 C7 . 1.474(3) ?
O4 C13 . 1.447(3) ?
O4 C12 . 1.449(3) ?
O5 C23 . 1.412(3) ?
O5 H89 . 0.84 ?
O6 C33 . 1.222(3) ?
O7 C26 . 1.460(3) ?
O7 C36 . 1.461(3) ?
O8 C35 . 1.445(3) ?
O8 C34 . 1.451(3) ?
O9 C45 . 1.422(3) ?
O9 H90 . 0.8964 ?
O10 C60 . 1.454(3) ?
O10 C48 . 1.463(3) ?
O11 C57 . 1.443(3) ?
O11 C56 . 1.458(3) ?
O12 C55 . 1.215(4) ?
C1 C2 . 1.537(4) ?
C1 H18 . 0.98 ?
C1 H19 . 0.98 ?
C1 H1 . 0.98 ?
C2 C17 . 1.535(4) ?
C2 C21 . 1.537(4) ?
C2 C3 . 1.563(4) ?
C3 C18 . 1.542(3) ?
C3 C4 . 1.565(3) ?
C3 H7 . 1.0 ?
C4 C15 . 1.538(3) ?
C4 C22 . 1.541(3) ?
C4 C5 . 1.553(3) ?
C5 C6 . 1.538(3) ?
C5 C14 . 1.551(3) ?
C5 H25 . 1.0 ?
C6 C19 . 1.514(3) ?
C6 C20 . 1.545(3) ?
C6 C7 . 1.559(3) ?
C7 C8 . 1.488(3) ?
C7 C13 . 1.516(3) ?
C8 C9 . 1.337(4) ?
C8 H12 . 0.95 ?
C9 C11 . 1.498(4) ?
C9 C10 . 1.514(4) ?
C10 H2 . 0.99 ?
C10 H29 . 0.99 ?
C11 C12 . 1.508(4) ?
C12 C13 . 1.463(4) ?
C12 H28 . 1.0 ?
C13 C14 . 1.517(3) ?
O13 H91 . 1.0274 ?
O13 H92 . 1.0456 ?
C14 H26 . 0.99 ?
C14 H27 . 0.99 ?
C15 C16 . 1.534(4) ?
C15 H4 . 0.99 ?
C15 H3 . 0.99 ?
C16 C17 . 1.527(4) ?
C16 H21 . 0.99 ?
C16 H20 . 0.99 ?
C17 H5 . 0.99 ?
C17 H6 . 0.99 ?
C18 C19 . 1.542(4) ?
C18 H14 . 0.99 ?
C18 H13 . 0.99 ?
C19 H9 . 0.99 ?
C19 H8 . 0.99 ?
C20 H10 . 0.99 ?
C20 H11 . 0.99 ?
C21 H16 . 0.98 ?
C21 H15 . 0.98 ?
C21 H17 . 0.98 ?
C22 H23 . 0.98 ?
C22 H22 . 0.98 ?
C22 H24 . 0.98 ?
C23 C24 . 1.517(4) ?
C23 H30 . 0.99 ?
C23 H32 . 0.99 ?
C24 C25 . 1.343(4) ?
C24 C33 . 1.489(4) ?
C25 C26 . 1.496(3) ?
C25 H57 . 0.95 ?
C26 C35 . 1.517(4) ?
C26 C27 . 1.570(4) ?
C27 C28 . 1.508(3) ?
C27 C41 . 1.539(3) ?
C27 C36 . 1.547(3) ?
C28 C29 . 1.545(4) ?
C28 H55 . 0.99 ?
C28 H56 . 0.99 ?
C29 C30 . 1.539(3) ?
C29 H35 . 0.99 ?
C29 H54 . 0.99 ?
C30 C40 . 1.558(3) ?
C30 C31 . 1.562(3) ?
C30 H53 . 1.0 ?
C31 C32 . 1.539(4) ?
C31 C44 . 1.539(4) ?
C31 C37 . 1.544(3) ?
C32 H31 . 0.98 ?
C32 H52 . 0.98 ?
C32 H51 . 0.98 ?
C33 C34 . 1.508(4) ?
C34 C35 . 1.465(4) ?
C34 H58 . 1.0 ?
C35 C42 . 1.515(3) ?
C36 H34 . 0.99 ?
C36 H33 . 0.99 ?
C37 C38 . 1.526(4) ?
C37 H47 . 0.99 ?
C37 H36 . 0.99 ?
C38 C39 . 1.529(4) ?
C38 H37 . 0.99 ?
C38 H46 . 0.99 ?
C39 C40 . 1.543(3) ?
C39 H38 . 0.99 ?
C39 H39 . 0.99 ?
C40 C43 . 1.541(3) ?
C40 C41 . 1.548(3) ?
C41 C42 . 1.550(3) ?
C41 H40 . 1.0 ?
C42 H41 . 0.99 ?
C42 H42 . 0.99 ?
C43 H45 . 0.98 ?
C43 H44 . 0.98 ?
C43 H43 . 0.98 ?
C44 H48 . 0.98 ?
C44 H50 . 0.98 ?
C44 H49 . 0.98 ?
C45 C46 . 1.501(4) ?
C45 H87 . 0.99 ?
C45 H60 . 0.99 ?
C46 C47 . 1.335(4) ?
C46 C55 . 1.496(4) ?
C47 C48 . 1.486(4) ?
C47 H64 . 0.95 ?
C48 C57 . 1.514(4) ?
C48 C49 . 1.562(4) ?
C49 C50 . 1.511(3) ?
C49 C60 . 1.544(3) ?
C49 C59 . 1.544(4) ?
C50 C51 . 1.542(4) ?
C50 H83 . 0.99 ?
C50 H82 . 0.99 ?
C51 C52 . 1.541(3) ?
C51 H81 . 0.99 ?
C51 H65 . 0.99 ?
C52 C53 . 1.562(4) ?
C52 C65 . 1.563(3) ?
C52 H80 . 1.0 ?
C53 C61 . 1.532(4) ?
C53 C54 . 1.536(4) ?
C53 C62 . 1.543(4) ?
C54 H59 . 0.98 ?
C54 H67 . 0.98 ?
C54 H66 . 0.98 ?
C55 C56 . 1.502(4) ?
C56 C57 . 1.467(4) ?
C56 H86 . 1.0 ?
C57 C58 . 1.515(4) ?
C58 C59 . 1.546(4) ?
C58 H61 . 0.99 ?
C58 H85 . 0.99 ?
C59 C65 . 1.551(4) ?
C59 H84 . 1.0 ?
C60 H63 . 0.99 ?
C60 H62 . 0.99 ?
C61 H68 . 0.98 ?
C61 H70 . 0.98 ?
C61 H69 . 0.98 ?
C62 C63 . 1.522(4) ?
C62 H78 . 0.99 ?
C62 H79 . 0.99 ?
C63 C64 . 1.528(4) ?
C63 H77 . 0.99 ?
C63 H71 . 0.99 ?
C64 C65 . 1.539(4) ?
C64 H73 . 0.99 ?
C64 H72 . 0.99 ?
C65 C66 . 1.546(3) ?
C66 H74 . 0.98 ?
C66 H75 . 0.98 ?
C66 H76 . 0.98 ?

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
C10 O1 H88 . . 109.5 ?
C20 O3 C7 . . 91.36(17) ?
C13 O4 C12 . . 60.68(16) ?
C23 O5 H89 . . 109.5 ?
C26 O7 C36 . . 91.79(17) ?
C35 O8 C34 . . 60.79(16) ?
C45 O9 H90 . . 118.5 ?
C60 O10 C48 . . 91.73(18) ?
C57 O11 C56 . . 60.76(17) ?
C2 C1 H18 . . 109.5 ?
C2 C1 H19 . . 109.5 ?
H18 C1 H19 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H18 C1 H1 . . 109.5 ?
H19 C1 H1 . . 109.5 ?
C17 C2 C1 . . 110.8(2) ?
C17 C2 C21 . . 106.9(2) ?
C1 C2 C21 . . 107.6(2) ?
C17 C2 C3 . . 107.9(2) ?
C1 C2 C3 . . 113.9(2) ?
C21 C2 C3 . . 109.5(2) ?
C18 C3 C2 . . 113.6(2) ?
C18 C3 C4 . . 112.0(2) ?
C2 C3 C4 . . 115.9(2) ?
C18 C3 H7 . . 104.7 ?
C2 C3 H7 . . 104.7 ?
C4 C3 H7 . . 104.7 ?
C15 C4 C22 . . 108.7(2) ?
C15 C4 C5 . . 109.0(2) ?
C22 C4 C5 . . 111.0(2) ?
C15 C4 C3 . . 107.7(2) ?
C22 C4 C3 . . 115.1(2) ?
C5 C4 C3 . . 105.13(19) ?
C6 C5 C14 . . 103.7(2) ?
C6 C5 C4 . . 113.7(2) ?
C14 C5 C4 . . 122.7(2) ?
C6 C5 H25 . . 105.1 ?
C14 C5 H25 . . 105.1 ?
C4 C5 H25 . . 105.1 ?
C19 C6 C5 . . 111.2(2) ?
C19 C6 C20 . . 116.2(2) ?
C5 C6 C20 . . 115.6(2) ?
C19 C6 C7 . . 121.5(2) ?
C5 C6 C7 . . 104.58(19) ?
C20 C6 C7 . . 85.33(18) ?
O3 C7 C8 . . 108.7(2) ?
O3 C7 C13 . . 108.91(19) ?
C8 C7 C13 . . 115.0(2) ?
O3 C7 C6 . . 91.21(18) ?
C8 C7 C6 . . 126.0(2) ?
C13 C7 C6 . . 104.0(2) ?
C9 C8 C7 . . 121.6(2) ?
C9 C8 H12 . . 119.2 ?
C7 C8 H12 . . 119.2 ?
C8 C9 C11 . . 120.9(2) ?
C8 C9 C10 . . 123.0(2) ?
C11 C9 C10 . . 116.1(2) ?
O1 C10 C9 . . 113.2(2) ?
O1 C10 H2 . . 108.9 ?
C9 C10 H2 . . 108.9 ?
O1 C10 H29 . . 108.9 ?
C9 C10 H29 . . 108.9 ?
H2 C10 H29 . . 107.7 ?
O2 C11 C9 . . 121.9(2) ?
O2 C11 C12 . . 120.8(3) ?
C9 C11 C12 . . 117.1(2) ?
O4 C12 C13 . . 59.58(16) ?
O4 C12 C11 . . 110.5(2) ?
C13 C12 C11 . . 118.0(2) ?
O4 C12 H28 . . 118.3 ?
C13 C12 H28 . . 118.3 ?
C11 C12 H28 . . 118.3 ?
O4 C13 C12 . . 59.74(16) ?
O4 C13 C7 . . 113.75(19) ?
C12 C13 C7 . . 118.3(2) ?
O4 C13 C14 . . 113.5(2) ?
C12 C13 C14 . . 132.5(2) ?
C7 C13 C14 . . 107.3(2) ?
H91 O13 H92 . . 88.0 ?
C13 C14 C5 . . 97.99(19) ?
C13 C14 H26 . . 112.2 ?
C5 C14 H26 . . 112.2 ?
C13 C14 H27 . . 112.2 ?
C5 C14 H27 . . 112.2 ?
H26 C14 H27 . . 109.8 ?
C16 C15 C4 . . 112.5(2) ?
C16 C15 H4 . . 109.1 ?
C4 C15 H4 . . 109.1 ?
C16 C15 H3 . . 109.1 ?
C4 C15 H3 . . 109.1 ?
H4 C15 H3 . . 107.8 ?
C17 C16 C15 . . 110.9(2) ?
C17 C16 H21 . . 109.5 ?
C15 C16 H21 . . 109.5 ?
C17 C16 H20 . . 109.5 ?
C15 C16 H20 . . 109.5 ?
H21 C16 H20 . . 108.0 ?
C16 C17 C2 . . 114.3(2) ?
C16 C17 H5 . . 108.7 ?
C2 C17 H5 . . 108.7 ?
C16 C17 H6 . . 108.7 ?
C2 C17 H6 . . 108.7 ?
H5 C17 H6 . . 107.6 ?
C3 C18 C19 . . 111.6(2) ?
C3 C18 H14 . . 109.3 ?
C19 C18 H14 . . 109.3 ?
C3 C18 H13 . . 109.3 ?
C19 C18 H13 . . 109.3 ?
H14 C18 H13 . . 108.0 ?
C6 C19 C18 . . 109.0(2) ?
C6 C19 H9 . . 109.9 ?
C18 C19 H9 . . 109.9 ?
C6 C19 H8 . . 109.9 ?
C18 C19 H8 . . 109.9 ?
H9 C19 H8 . . 108.3 ?
O3 C20 C6 . . 92.10(19) ?
O3 C20 H10 . . 113.3 ?
C6 C20 H10 . . 113.3 ?
O3 C20 H11 . . 113.3 ?
C6 C20 H11 . . 113.3 ?
H10 C20 H11 . . 110.6 ?
C2 C21 H16 . . 109.5 ?
C2 C21 H15 . . 109.5 ?
H16 C21 H15 . . 109.5 ?
C2 C21 H17 . . 109.5 ?
H16 C21 H17 . . 109.5 ?
H15 C21 H17 . . 109.5 ?
C4 C22 H23 . . 109.5 ?
C4 C22 H22 . . 109.5 ?
H23 C22 H22 . . 109.5 ?
C4 C22 H24 . . 109.5 ?
H23 C22 H24 . . 109.5 ?
H22 C22 H24 . . 109.5 ?
O5 C23 C24 . . 113.0(2) ?
O5 C23 H30 . . 109.0 ?
C24 C23 H30 . . 109.0 ?
O5 C23 H32 . . 109.0 ?
C24 C23 H32 . . 109.0 ?
H30 C23 H32 . . 107.8 ?
C25 C24 C33 . . 120.5(2) ?
C25 C24 C23 . . 124.1(3) ?
C33 C24 C23 . . 115.4(2) ?
C24 C25 C26 . . 121.8(2) ?
C24 C25 H57 . . 119.1 ?
C26 C25 H57 . . 119.1 ?
O7 C26 C25 . . 109.3(2) ?
O7 C26 C35 . . 108.7(2) ?
C25 C26 C35 . . 114.2(2) ?
O7 C26 C27 . . 91.35(18) ?
C25 C26 C27 . . 126.4(2) ?
C35 C26 C27 . . 103.9(2) ?
C28 C27 C41 . . 110.6(2) ?
C28 C27 C36 . . 115.4(2) ?
C41 C27 C36 . . 116.6(2) ?
C28 C27 C26 . . 123.3(2) ?
C41 C27 C26 . . 104.18(19) ?
C36 C27 C26 . . 84.56(18) ?
C27 C28 C29 . . 108.5(2) ?
C27 C28 H55 . . 110.0 ?
C29 C28 H55 . . 110.0 ?
C27 C28 H56 . . 110.0 ?
C29 C28 H56 . . 110.0 ?
H55 C28 H56 . . 108.4 ?
C30 C29 C28 . . 111.2(2) ?
C30 C29 H35 . . 109.4 ?
C28 C29 H35 . . 109.4 ?
C30 C29 H54 . . 109.4 ?
C28 C29 H54 . . 109.4 ?
H35 C29 H54 . . 108.0 ?
C29 C30 C40 . . 111.6(2) ?
C29 C30 C31 . . 114.1(2) ?
C40 C30 C31 . . 115.8(2) ?
C29 C30 H53 . . 104.6 ?
C40 C30 H53 . . 104.6 ?
C31 C30 H53 . . 104.6 ?
C32 C31 C44 . . 107.6(2) ?
C32 C31 C37 . . 106.7(2) ?
C44 C31 C37 . . 111.1(2) ?
C32 C31 C30 . . 109.6(2) ?
C44 C31 C30 . . 114.1(2) ?
C37 C31 C30 . . 107.5(2) ?
C31 C32 H31 . . 109.5 ?
C31 C32 H52 . . 109.5 ?
H31 C32 H52 . . 109.5 ?
C31 C32 H51 . . 109.5 ?
H31 C32 H51 . . 109.5 ?
H52 C32 H51 . . 109.5 ?
O6 C33 C24 . . 121.6(2) ?
O6 C33 C34 . . 120.8(2) ?
C24 C33 C34 . . 117.5(2) ?
O8 C34 C35 . . 59.43(15) ?
O8 C34 C33 . . 110.5(2) ?
C35 C34 C33 . . 117.3(2) ?
O8 C34 H58 . . 118.5 ?
C35 C34 H58 . . 118.5 ?
C33 C34 H58 . . 118.5 ?
O8 C35 C34 . . 59.78(16) ?
O8 C35 C42 . . 113.7(2) ?
C34 C35 C42 . . 131.8(2) ?
O8 C35 C26 . . 114.6(2) ?
C34 C35 C26 . . 118.7(2) ?
C42 C35 C26 . . 107.3(2) ?
O7 C36 C27 . . 92.23(19) ?
O7 C36 H34 . . 113.2 ?
C27 C36 H34 . . 113.2 ?
O7 C36 H33 . . 113.2 ?
C27 C36 H33 . . 113.2 ?
H34 C36 H33 . . 110.6 ?
C38 C37 C31 . . 114.2(2) ?
C38 C37 H47 . . 108.7 ?
C31 C37 H47 . . 108.7 ?
C38 C37 H36 . . 108.7 ?
C31 C37 H36 . . 108.7 ?
H47 C37 H36 . . 107.6 ?
C37 C38 C39 . . 111.3(2) ?
C37 C38 H37 . . 109.4 ?
C39 C38 H37 . . 109.4 ?
C37 C38 H46 . . 109.4 ?
C39 C38 H46 . . 109.4 ?
H37 C38 H46 . . 108.0 ?
C38 C39 C40 . . 112.9(2) ?
C38 C39 H38 . . 109.0 ?
C40 C39 H38 . . 109.0 ?
C38 C39 H39 . . 109.0 ?
C40 C39 H39 . . 109.0 ?
H38 C39 H39 . . 107.8 ?
C43 C40 C39 . . 108.6(2) ?
C43 C40 C41 . . 111.4(2) ?
C39 C40 C41 . . 108.6(2) ?
C43 C40 C30 . . 115.3(2) ?
C39 C40 C30 . . 107.68(19) ?
C41 C40 C30 . . 105.06(19) ?
C27 C41 C40 . . 115.2(2) ?
C27 C41 C42 . . 104.0(2) ?
C40 C41 C42 . . 121.7(2) ?
C27 C41 H40 . . 104.7 ?
C40 C41 H40 . . 104.7 ?
C42 C41 H40 . . 104.7 ?
C35 C42 C41 . . 98.03(19) ?
C35 C42 H41 . . 112.2 ?
C41 C42 H41 . . 112.2 ?
C35 C42 H42 . . 112.2 ?
C41 C42 H42 . . 112.2 ?
H41 C42 H42 . . 109.8 ?
C40 C43 H45 . . 109.5 ?
C40 C43 H44 . . 109.5 ?
H45 C43 H44 . . 109.5 ?
C40 C43 H43 . . 109.5 ?
H45 C43 H43 . . 109.5 ?
H44 C43 H43 . . 109.5 ?
C31 C44 H48 . . 109.5 ?
C31 C44 H50 . . 109.5 ?
H48 C44 H50 . . 109.5 ?
C31 C44 H49 . . 109.5 ?
H48 C44 H49 . . 109.5 ?
H50 C44 H49 . . 109.5 ?
O9 C45 C46 . . 113.6(2) ?
O9 C45 H87 . . 108.8 ?
C46 C45 H87 . . 108.8 ?
O9 C45 H60 . . 108.8 ?
C46 C45 H60 . . 108.8 ?
H87 C45 H60 . . 107.7 ?
C47 C46 C55 . . 121.2(3) ?
C47 C46 C45 . . 123.8(3) ?
C55 C46 C45 . . 114.9(2) ?
C46 C47 C48 . . 121.3(3) ?
C46 C47 H64 . . 119.3 ?
C48 C47 H64 . . 119.3 ?
O10 C48 C47 . . 108.2(2) ?
O10 C48 C57 . . 107.4(2) ?
C47 C48 C57 . . 114.9(2) ?
O10 C48 C49 . . 90.89(19) ?
C47 C48 C49 . . 126.8(2) ?
C57 C48 C49 . . 104.9(2) ?
C50 C49 C60 . . 115.4(2) ?
C50 C49 C59 . . 109.9(2) ?
C60 C49 C59 . . 116.8(2) ?
C50 C49 C48 . . 124.4(2) ?
C60 C49 C48 . . 84.77(19) ?
C59 C49 C48 . . 103.7(2) ?
C49 C50 C51 . . 108.5(2) ?
C49 C50 H83 . . 110.0 ?
C51 C50 H83 . . 110.0 ?
C49 C50 H82 . . 110.0 ?
C51 C50 H82 . . 110.0 ?
H83 C50 H82 . . 108.4 ?
C52 C51 C50 . . 111.7(2) ?
C52 C51 H81 . . 109.3 ?
C50 C51 H81 . . 109.3 ?
C52 C51 H65 . . 109.3 ?
C50 C51 H65 . . 109.3 ?
H81 C51 H65 . . 107.9 ?
C51 C52 C53 . . 114.8(2) ?
C51 C52 C65 . . 112.0(2) ?
C53 C52 C65 . . 115.3(2) ?
C51 C52 H80 . . 104.4 ?
C53 C52 H80 . . 104.4 ?
C65 C52 H80 . . 104.4 ?
C61 C53 C54 . . 107.2(2) ?
C61 C53 C62 . . 106.7(2) ?
C54 C53 C62 . . 111.2(2) ?
C61 C53 C52 . . 109.7(2) ?
C54 C53 C52 . . 114.0(2) ?
C62 C53 C52 . . 107.8(2) ?
C53 C54 H59 . . 109.5 ?
C53 C54 H67 . . 109.5 ?
H59 C54 H67 . . 109.5 ?
C53 C54 H66 . . 109.5 ?
H59 C54 H66 . . 109.5 ?
H67 C54 H66 . . 109.5 ?
O12 C55 C46 . . 121.5(3) ?
O12 C55 C56 . . 120.9(3) ?
C46 C55 C56 . . 117.6(2) ?
O11 C56 C57 . . 59.11(16) ?
O11 C56 C55 . . 111.3(2) ?
C57 C56 C55 . . 117.4(2) ?
O11 C56 H86 . . 118.4 ?
C57 C56 H86 . . 118.4 ?
C55 C56 H86 . . 118.4 ?
O11 C57 C56 . . 60.13(17) ?
O11 C57 C48 . . 114.8(2) ?
C56 C57 C48 . . 118.7(2) ?
O11 C57 C58 . . 115.6(2) ?
C56 C57 C58 . . 131.4(2) ?
C48 C57 C58 . . 106.7(2) ?
C57 C58 C59 . . 98.5(2) ?
C57 C58 H61 . . 112.1 ?
C59 C58 H61 . . 112.1 ?
C57 C58 H85 . . 112.1 ?
C59 C58 H85 . . 112.1 ?
H61 C58 H85 . . 109.7 ?
C49 C59 C58 . . 104.8(2) ?
C49 C59 C65 . . 114.7(2) ?
C58 C59 C65 . . 121.6(2) ?
C49 C59 H84 . . 104.7 ?
C58 C59 H84 . . 104.7 ?
C65 C59 H84 . . 104.7 ?
O10 C60 C49 . . 91.93(19) ?
O10 C60 H63 . . 113.3 ?
C49 C60 H63 . . 113.3 ?
O10 C60 H62 . . 113.3 ?
C49 C60 H62 . . 113.3 ?
H63 C60 H62 . . 110.6 ?
C53 C61 H68 . . 109.5 ?
C53 C61 H70 . . 109.5 ?
H68 C61 H70 . . 109.5 ?
C53 C61 H69 . . 109.5 ?
H68 C61 H69 . . 109.5 ?
H70 C61 H69 . . 109.5 ?
C63 C62 C53 . . 114.5(2) ?
C63 C62 H78 . . 108.6 ?
C53 C62 H78 . . 108.6 ?
C63 C62 H79 . . 108.6 ?
C53 C62 H79 . . 108.6 ?
H78 C62 H79 . . 107.6 ?
C62 C63 C64 . . 111.5(2) ?
C62 C63 H77 . . 109.3 ?
C64 C63 H77 . . 109.3 ?
C62 C63 H71 . . 109.3 ?
C64 C63 H71 . . 109.3 ?
H77 C63 H71 . . 108.0 ?
C63 C64 C65 . . 112.8(2) ?
C63 C64 H73 . . 109.0 ?
C65 C64 H73 . . 109.0 ?
C63 C64 H72 . . 109.0 ?
C65 C64 H72 . . 109.0 ?
H73 C64 H72 . . 107.8 ?
C64 C65 C66 . . 109.0(2) ?
C64 C65 C59 . . 108.5(2) ?
C66 C65 C59 . . 111.3(2) ?
C64 C65 C52 . . 107.7(2) ?
C66 C65 C52 . . 114.9(2) ?
C59 C65 C52 . . 105.1(2) ?
C65 C66 H74 . . 109.5 ?
C65 C66 H75 . . 109.5 ?
H74 C66 H75 . . 109.5 ?
C65 C66 H76 . . 109.5 ?
H74 C66 H76 . . 109.5 ?
H75 C66 H76 . . 109.5 ?

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
C17 C2 C3 C18 . . . . -176.0(2) ?
C1 C2 C3 C18 . . . . 60.5(3) ?
C21 C2 C3 C18 . . . . -60.0(3) ?
C17 C2 C3 C4 . . . . 52.2(3) ?
C1 C2 C3 C4 . . . . -71.2(3) ?
C21 C2 C3 C4 . . . . 168.3(2) ?
C18 C3 C4 C15 . . . . 173.0(2) ?
C2 C3 C4 C15 . . . . -54.4(3) ?
C18 C3 C4 C22 . . . . -65.6(3) ?
C2 C3 C4 C22 . . . . 66.9(3) ?
C18 C3 C4 C5 . . . . 56.9(2) ?
C2 C3 C4 C5 . . . . -170.6(2) ?
C15 C4 C5 C6 . . . . -172.5(2) ?
C22 C4 C5 C6 . . . . 67.8(3) ?
C3 C4 C5 C6 . . . . -57.2(3) ?
C15 C4 C5 C14 . . . . 61.4(3) ?
C22 C4 C5 C14 . . . . -58.3(3) ?
C3 C4 C5 C14 . . . . 176.7(2) ?
C14 C5 C6 C19 . . . . -165.0(2) ?
C4 C5 C6 C19 . . . . 59.4(3) ?
C14 C5 C6 C20 . . . . 59.7(3) ?
C4 C5 C6 C20 . . . . -75.9(3) ?
C14 C5 C6 C7 . . . . -32.1(2) ?
C4 C5 C6 C7 . . . . -167.69(19) ?
C20 O3 C7 C8 . . . . -128.5(2) ?
C20 O3 C7 C13 . . . . 105.5(2) ?
C20 O3 C7 C6 . . . . 0.34(18) ?
C19 C6 C7 O3 . . . . -118.3(2) ?
C5 C6 C7 O3 . . . . 114.98(19) ?
C20 C6 C7 O3 . . . . -0.32(17) ?
C19 C6 C7 C8 . . . . -4.0(4) ?
C5 C6 C7 C8 . . . . -130.7(2) ?
C20 C6 C7 C8 . . . . 114.0(3) ?
C19 C6 C7 C13 . . . . 131.9(2) ?
C5 C6 C7 C13 . . . . 5.1(2) ?
C20 C6 C7 C13 . . . . -110.2(2) ?
O3 C7 C8 C9 . . . . -92.7(3) ?
C13 C7 C8 C9 . . . . 29.7(3) ?
C6 C7 C8 C9 . . . . 161.5(2) ?
C7 C8 C9 C11 . . . . -6.8(4) ?
C7 C8 C9 C10 . . . . 171.9(2) ?
C8 C9 C10 O1 . . . . 6.2(4) ?
C11 C9 C10 O1 . . . . -175.0(2) ?
C8 C9 C11 O2 . . . . 165.8(3) ?
C10 C9 C11 O2 . . . . -13.0(4) ?
C8 C9 C11 C12 . . . . -18.2(4) ?
C10 C9 C11 C12 . . . . 163.0(2) ?
C13 O4 C12 C11 . . . . 111.1(2) ?
O2 C11 C12 O4 . . . . 129.4(3) ?
C9 C11 C12 O4 . . . . -46.7(3) ?
O2 C11 C12 C13 . . . . -165.0(3) ?
C9 C11 C12 C13 . . . . 18.9(3) ?
C12 O4 C13 C7 . . . . -110.0(2) ?
C12 O4 C13 C14 . . . . 126.9(2) ?
C11 C12 C13 O4 . . . . -98.5(2) ?
O4 C12 C13 C7 . . . . 102.5(2) ?
C11 C12 C13 C7 . . . . 3.9(3) ?
O4 C12 C13 C14 . . . . -95.2(3) ?
C11 C12 C13 C14 . . . . 166.2(2) ?
O3 C7 C13 O4 . . . . 162.01(19) ?
C8 C7 C13 O4 . . . . 39.8(3) ?
C6 C7 C13 O4 . . . . -101.8(2) ?
O3 C7 C13 C12 . . . . 94.9(3) ?
C8 C7 C13 C12 . . . . -27.3(3) ?
C6 C7 C13 C12 . . . . -168.9(2) ?
O3 C7 C13 C14 . . . . -71.6(2) ?
C8 C7 C13 C14 . . . . 166.2(2) ?
C6 C7 C13 C14 . . . . 24.6(2) ?
O4 C13 C14 C5 . . . . 83.1(2) ?
C12 C13 C14 C5 . . . . 152.8(3) ?
C7 C13 C14 C5 . . . . -43.5(2) ?
C6 C5 C14 C13 . . . . 45.6(2) ?
C4 C5 C14 C13 . . . . 176.1(2) ?
C22 C4 C15 C16 . . . . -70.0(3) ?
C5 C4 C15 C16 . . . . 168.9(2) ?
C3 C4 C15 C16 . . . . 55.3(3) ?
C4 C15 C16 C17 . . . . -57.5(3) ?
C15 C16 C17 C2 . . . . 56.1(3) ?
C1 C2 C17 C16 . . . . 73.5(3) ?
C21 C2 C17 C16 . . . . -169.6(2) ?
C3 C2 C17 C16 . . . . -51.9(3) ?
C2 C3 C18 C19 . . . . 166.8(2) ?
C4 C3 C18 C19 . . . . -59.5(3) ?
C5 C6 C19 C18 . . . . -55.7(3) ?
C20 C6 C19 C18 . . . . 79.4(3) ?
C7 C6 C19 C18 . . . . -179.4(2) ?
C3 C18 C19 C6 . . . . 56.6(3) ?
C7 O3 C20 C6 . . . . -0.34(18) ?
C19 C6 C20 O3 . . . . 123.3(2) ?
C5 C6 C20 O3 . . . . -103.6(2) ?
C7 C6 C20 O3 . . . . 0.32(17) ?
O5 C23 C24 C25 . . . . 15.6(4) ?
O5 C23 C24 C33 . . . . -166.8(2) ?
C33 C24 C25 C26 . . . . -4.2(4) ?
C23 C24 C25 C26 . . . . 173.3(2) ?
C36 O7 C26 C25 . . . . -127.5(2) ?
C36 O7 C26 C35 . . . . 107.2(2) ?
C36 O7 C26 C27 . . . . 2.04(19) ?
C24 C25 C26 O7 . . . . -93.1(3) ?
C24 C25 C26 C35 . . . . 28.9(4) ?
C24 C25 C26 C27 . . . . 160.1(2) ?
O7 C26 C27 C28 . . . . -118.9(2) ?
C25 C26 C27 C28 . . . . -3.6(4) ?
C35 C26 C27 C28 . . . . 131.5(2) ?
O7 C26 C27 C41 . . . . 114.17(19) ?
C25 C26 C27 C41 . . . . -130.5(3) ?
C35 C26 C27 C41 . . . . 4.5(2) ?
O7 C26 C27 C36 . . . . -1.93(18) ?
C25 C26 C27 C36 . . . . 113.4(3) ?
C35 C26 C27 C36 . . . . -111.6(2) ?
C41 C27 C28 C29 . . . . -55.7(3) ?
C36 C27 C28 C29 . . . . 79.4(3) ?
C26 C27 C28 C29 . . . . -179.8(2) ?
C27 C28 C29 C30 . . . . 59.1(3) ?
C28 C29 C30 C40 . . . . -61.6(3) ?
C28 C29 C30 C31 . . . . 164.7(2) ?
C29 C30 C31 C32 . . . . -59.2(3) ?
C40 C30 C31 C32 . . . . 169.2(2) ?
C29 C30 C31 C44 . . . . 61.6(3) ?
C40 C30 C31 C44 . . . . -70.1(3) ?
C29 C30 C31 C37 . . . . -174.7(2) ?
C40 C30 C31 C37 . . . . 53.6(3) ?
C25 C24 C33 O6 . . . . 160.9(3) ?
C23 C24 C33 O6 . . . . -16.8(4) ?
C25 C24 C33 C34 . . . . -21.5(4) ?
C23 C24 C33 C34 . . . . 160.9(2) ?
C35 O8 C34 C33 . . . . 110.4(2) ?
O6 C33 C34 O8 . . . . 132.9(3) ?
C24 C33 C34 O8 . . . . -44.8(3) ?
O6 C33 C34 C35 . . . . -161.9(3) ?
C24 C33 C34 C35 . . . . 20.4(4) ?
C34 O8 C35 C42 . . . . 125.9(3) ?
C34 O8 C35 C26 . . . . -110.1(2) ?
C33 C34 C35 O8 . . . . -98.7(2) ?
O8 C34 C35 C42 . . . . -96.0(3) ?
C33 C34 C35 C42 . . . . 165.3(3) ?
O8 C34 C35 C26 . . . . 103.3(2) ?
C33 C34 C35 C26 . . . . 4.6(3) ?
O7 C26 C35 O8 . . . . 161.68(19) ?
C25 C26 C35 O8 . . . . 39.3(3) ?
C27 C26 C35 O8 . . . . -102.1(2) ?
O7 C26 C35 C34 . . . . 94.0(3) ?
C25 C26 C35 C34 . . . . -28.3(3) ?
C27 C26 C35 C34 . . . . -169.7(2) ?
O7 C26 C35 C42 . . . . -71.0(2) ?
C25 C26 C35 C42 . . . . 166.7(2) ?
C27 C26 C35 C42 . . . . 25.3(2) ?
C26 O7 C36 C27 . . . . -2.07(19) ?
C28 C27 C36 O7 . . . . 126.4(2) ?
C41 C27 C36 O7 . . . . -101.2(2) ?
C26 C27 C36 O7 . . . . 1.93(18) ?
C32 C31 C37 C38 . . . . -169.9(2) ?
C44 C31 C37 C38 . . . . 73.1(3) ?
C30 C31 C37 C38 . . . . -52.4(3) ?
C31 C37 C38 C39 . . . . 55.5(3) ?
C37 C38 C39 C40 . . . . -56.2(3) ?
C38 C39 C40 C43 . . . . -71.0(3) ?
C38 C39 C40 C41 . . . . 167.8(2) ?
C38 C39 C40 C30 . . . . 54.5(3) ?
C29 C30 C40 C43 . . . . -66.5(3) ?
C31 C30 C40 C43 . . . . 66.3(3) ?
C29 C30 C40 C39 . . . . 172.1(2) ?
C31 C30 C40 C39 . . . . -55.0(3) ?
C29 C30 C40 C41 . . . . 56.5(2) ?
C31 C30 C40 C41 . . . . -170.7(2) ?
C28 C27 C41 C40 . . . . 58.0(3) ?
C36 C27 C41 C40 . . . . -76.5(3) ?
C26 C27 C41 C40 . . . . -167.51(19) ?
C28 C27 C41 C42 . . . . -166.2(2) ?
C36 C27 C41 C42 . . . . 59.3(3) ?
C26 C27 C41 C42 . . . . -31.7(2) ?
C43 C40 C41 C27 . . . . 69.7(3) ?
C39 C40 C41 C27 . . . . -170.7(2) ?
C30 C40 C41 C27 . . . . -55.7(3) ?
C43 C40 C41 C42 . . . . -57.5(3) ?
C39 C40 C41 C42 . . . . 62.0(3) ?
C30 C40 C41 C42 . . . . 177.0(2) ?
O8 C35 C42 C41 . . . . 83.9(2) ?
C34 C35 C42 C41 . . . . 153.7(3) ?
C26 C35 C42 C41 . . . . -44.0(2) ?
C27 C41 C42 C35 . . . . 45.8(2) ?
C40 C41 C42 C35 . . . . 177.9(2) ?
O9 C45 C46 C47 . . . . 3.1(4) ?
O9 C45 C46 C55 . . . . 178.9(2) ?
C55 C46 C47 C48 . . . . -7.9(4) ?
C45 C46 C47 C48 . . . . 167.7(3) ?
C60 O10 C48 C47 . . . . -123.1(2) ?
C60 O10 C48 C57 . . . . 112.4(2) ?
C60 O10 C48 C49 . . . . 6.4(2) ?
C46 C47 C48 O10 . . . . -90.0(3) ?
C46 C47 C48 C57 . . . . 30.0(4) ?
C46 C47 C48 C49 . . . . 164.5(3) ?
O10 C48 C49 C50 . . . . -123.4(2) ?
C47 C48 C49 C50 . . . . -9.7(4) ?
C57 C48 C49 C50 . . . . 128.3(3) ?
O10 C48 C49 C60 . . . . -6.07(19) ?
C47 C48 C49 C60 . . . . 107.6(3) ?
C57 C48 C49 C60 . . . . -114.4(2) ?
O10 C48 C49 C59 . . . . 110.2(2) ?
C47 C48 C49 C59 . . . . -136.1(3) ?
C57 C48 C49 C59 . . . . 1.9(2) ?
C60 C49 C50 C51 . . . . 77.4(3) ?
C59 C49 C50 C51 . . . . -57.2(3) ?
C48 C49 C50 C51 . . . . 179.1(2) ?
C49 C50 C51 C52 . . . . 58.7(3) ?
C50 C51 C52 C53 . . . . 166.4(2) ?
C50 C51 C52 C65 . . . . -59.7(3) ?
C51 C52 C53 C61 . . . . -58.4(3) ?
C65 C52 C53 C61 . . . . 169.2(2) ?
C51 C52 C53 C54 . . . . 61.9(3) ?
C65 C52 C53 C54 . . . . -70.5(3) ?
C51 C52 C53 C62 . . . . -174.2(2) ?
C65 C52 C53 C62 . . . . 53.4(3) ?
C47 C46 C55 O12 . . . . 164.6(3) ?
C45 C46 C55 O12 . . . . -11.4(4) ?
C47 C46 C55 C56 . . . . -17.0(4) ?
C45 C46 C55 C56 . . . . 167.1(2) ?
C57 O11 C56 C55 . . . . 109.9(3) ?
O12 C55 C56 O11 . . . . 131.3(3) ?
C46 C55 C56 O11 . . . . -47.2(3) ?
O12 C55 C56 C57 . . . . -163.5(3) ?
C46 C55 C56 C57 . . . . 18.1(4) ?
C56 O11 C57 C48 . . . . -110.2(3) ?
C56 O11 C57 C58 . . . . 124.8(3) ?
C55 C56 C57 O11 . . . . -99.7(3) ?
O11 C56 C57 C48 . . . . 103.7(3) ?
C55 C56 C57 C48 . . . . 4.1(4) ?
O11 C56 C57 C58 . . . . -99.1(3) ?
C55 C56 C57 C58 . . . . 161.3(3) ?
O10 C48 C57 O11 . . . . 161.3(2) ?
C47 C48 C57 O11 . . . . 40.9(3) ?
C49 C48 C57 O11 . . . . -102.9(3) ?
O10 C48 C57 C56 . . . . 93.1(3) ?
C47 C48 C57 C56 . . . . -27.3(3) ?
C49 C48 C57 C56 . . . . -171.1(2) ?
O10 C48 C57 C58 . . . . -69.2(3) ?
C47 C48 C57 C58 . . . . 170.4(2) ?
C49 C48 C57 C58 . . . . 26.6(3) ?
O11 C57 C58 C59 . . . . 85.7(2) ?
C56 C57 C58 C59 . . . . 157.4(3) ?
C48 C57 C58 C59 . . . . -43.4(2) ?
C50 C49 C59 C58 . . . . -164.0(2) ?
C60 C49 C59 C58 . . . . 62.1(3) ?
C48 C49 C59 C58 . . . . -28.9(2) ?
C50 C49 C59 C65 . . . . 60.1(3) ?
C60 C49 C59 C65 . . . . -73.7(3) ?
C48 C49 C59 C65 . . . . -164.8(2) ?
C57 C58 C59 C49 . . . . 44.0(2) ?
C57 C58 C59 C65 . . . . 176.1(2) ?
C48 O10 C60 C49 . . . . -6.5(2) ?
C50 C49 C60 O10 . . . . 131.9(2) ?
C59 C49 C60 O10 . . . . -96.7(2) ?
C48 C49 C60 O10 . . . . 6.11(19) ?
C61 C53 C62 C63 . . . . -169.6(2) ?
C54 C53 C62 C63 . . . . 73.8(3) ?
C52 C53 C62 C63 . . . . -51.8(3) ?
C53 C62 C63 C64 . . . . 54.6(3) ?
C62 C63 C64 C65 . . . . -56.0(3) ?
C63 C64 C65 C66 . . . . -70.2(3) ?
C63 C64 C65 C59 . . . . 168.4(2) ?
C63 C64 C65 C52 . . . . 55.1(3) ?
C49 C59 C65 C64 . . . . -171.5(2) ?
C58 C59 C65 C64 . . . . 60.6(3) ?
C49 C59 C65 C66 . . . . 68.6(3) ?
C58 C59 C65 C66 . . . . -59.3(3) ?
C49 C59 C65 C52 . . . . -56.5(3) ?
C58 C59 C65 C52 . . . . 175.7(2) ?
C51 C52 C65 C64 . . . . 170.8(2) ?
C53 C52 C65 C64 . . . . -55.6(3) ?
C51 C52 C65 C66 . . . . -67.5(3) ?
C53 C52 C65 C66 . . . . 66.2(3) ?
C51 C52 C65 C59 . . . . 55.2(3) ?
C53 C52 C65 C59 . . . . -171.1(2) ?

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
_geom_hbond_publ_flag
O1 H88 O5 3_646 0.84 1.93 2.767(3) 176.7 ?
O5 H89 O13 . 0.84 1.84 2.632(3) 157.7 ?
O9 H90 O1 . 0.90 1.86 2.755(3) 174.9 ?
C10 H2 O7 . 0.99 2.52 3.318(3) 137.5 ?
C12 H28 O6 3_746 1.00 2.54 3.327(3) 135.0 ?
O13 H91 O9 . 1.03 1.70 2.697(3) 163.1 ?
O13 H92 O3 3_656 1.05 1.90 2.783(3) 139.9 ?
C20 H10 O11 3_646 0.99 2.48 3.385(3) 152.4 ?
C23 H30 O10 3_656 0.99 2.45 2.942(3) 110.4 ?
C36 H34 O4 . 0.99 2.45 3.386(3) 157.0 ?
C56 H86 O2 1_455 1.00 2.66 3.500(4) 142.3 ?
C60 H63 O8 3_646 0.99 2.45 3.234(3) 136.1 ?



_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_compound_source        'Penicillium expansum YJ-15'
