# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_151106a
_database_code_depnum_ccdc_archive 'CCDC 1566573'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 O4'
_chemical_formula_weight         284.38

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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'

_cell_length_a                   5.4518(5)
_cell_length_b                   12.6676(11)
_cell_length_c                   23.036(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1590.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1391
_cell_measurement_theta_min      3.8450
_cell_measurement_theta_max      68.5810

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9988
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         66.19
_reflns_number_total             2775
_reflns_number_gt                1576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_number_reflns         2775
_refine_ls_number_parameters     186
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2360(4) 0.3130(2) 0.39071(11) 0.0629(7) Uani 1 1 d . . .
O2 O 0.6009(5) 0.3988(2) 0.39881(11) 0.0696(8) Uani 1 1 d . . .
O3 O 0.5193(5) 0.2318(2) 0.48035(10) 0.0760(9) Uani 1 1 d . . .
H3 H 0.6421 0.2469 0.4992 0.114 Uiso 1 1 calc R . .
O4 O 0.1766(6) 0.1682(3) 0.29877(13) 0.0896(10) Uani 1 1 d . . .
H4 H 0.1231 0.1950 0.3286 0.134 Uiso 1 1 calc R . .
C1 C 0.4940(7) 0.2995(3) 0.38220(16) 0.0621(10) Uani 1 1 d . . .
C2 C 0.5863(8) 0.2128(3) 0.42143(16) 0.0637(11) Uani 1 1 d . . .
H2 H 0.7656 0.2100 0.4188 0.076 Uiso 1 1 calc R . .
C3 C 0.4824(9) 0.1065(3) 0.40262(15) 0.0731(12) Uani 1 1 d . . .
H3A H 0.3062 0.1063 0.4085 0.088 Uiso 1 1 calc R . .
H3B H 0.5524 0.0511 0.4265 0.088 Uiso 1 1 calc R . .
C4 C 0.5387(9) 0.0841(3) 0.33882(17) 0.0826(14) Uani 1 1 d . . .
H4A H 0.4654 0.0173 0.3278 0.099 Uiso 1 1 calc R . .
H4B H 0.7148 0.0783 0.3336 0.099 Uiso 1 1 calc R . .
C5 C 0.4398(9) 0.1717(4) 0.29944(18) 0.0777(13) Uani 1 1 d . . .
H5 H 0.4977 0.1578 0.2599 0.093 Uiso 1 1 calc R . .
C6 C 0.5410(8) 0.2789(3) 0.31822(16) 0.0680(12) Uani 1 1 d . . .
H6 H 0.7194 0.2755 0.3133 0.082 Uiso 1 1 calc R . .
C7 C 0.4515(9) 0.3740(3) 0.28227(17) 0.0788(14) Uani 1 1 d . . .
H7A H 0.5747 0.4292 0.2837 0.095 Uiso 1 1 calc R . .
H7B H 0.4336 0.3525 0.2421 0.095 Uiso 1 1 calc R . .
C8 C 0.2058(9) 0.4189(4) 0.30387(18) 0.0815(14) Uani 1 1 d . . .
H8A H 0.1858 0.4903 0.2894 0.098 Uiso 1 1 calc R . .
H8B H 0.0723 0.3764 0.2887 0.098 Uiso 1 1 calc R . .
C9 C 0.1937(8) 0.4198(3) 0.36979(18) 0.0684(12) Uani 1 1 d . . .
H9 H 0.0358 0.4471 0.3835 0.082 Uiso 1 1 calc R . .
C10 C 0.4056(8) 0.4771(3) 0.39822(19) 0.0705(12) Uani 1 1 d . . .
H10 H 0.4545 0.5373 0.3742 0.085 Uiso 1 1 calc R . .
C11 C 0.3541(8) 0.5141(3) 0.45975(18) 0.0766(13) Uani 1 1 d . . .
H11A H 0.3091 0.4534 0.4831 0.092 Uiso 1 1 calc R . .
H11B H 0.2143 0.5614 0.4590 0.092 Uiso 1 1 calc R . .
C12 C 0.5670(9) 0.5703(3) 0.48903(18) 0.0855(15) Uani 1 1 d . . .
H12A H 0.6146 0.6308 0.4658 0.103 Uiso 1 1 calc R . .
H12B H 0.7064 0.5229 0.4911 0.103 Uiso 1 1 calc R . .
C13 C 0.4999(10) 0.6077(4) 0.5509(2) 0.0988(16) Uani 1 1 d . . .
H13A H 0.3468 0.6465 0.5491 0.119 Uiso 1 1 calc R . .
H13B H 0.4729 0.5460 0.5751 0.119 Uiso 1 1 calc R . .
C14 C 0.6867(13) 0.6750(4) 0.5789(2) 0.125(2) Uani 1 1 d D . .
H14A H 0.7043 0.7389 0.5561 0.150 Uiso 1 1 calc R . .
H14B H 0.8427 0.6382 0.5777 0.150 Uiso 1 1 calc R . .
C15 C 0.6327(14) 0.7069(5) 0.6433(3) 0.149(3) Uani 1 1 d D . .
H15A H 0.6006 0.6436 0.6658 0.178 Uiso 1 1 calc R . .
H15B H 0.7771 0.7406 0.6595 0.178 Uiso 1 1 calc R . .
C16 C 0.4304(15) 0.7762(6) 0.6488(3) 0.168(3) Uani 1 1 d D . .
H16A H 0.2824 0.7395 0.6387 0.252 Uiso 1 1 calc R . .
H16B H 0.4521 0.8352 0.6231 0.252 Uiso 1 1 calc R . .
H16C H 0.4196 0.8009 0.6881 0.252 Uiso 1 1 calc R . .


_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 C1 1.431(4) . ?
O1 C9 1.454(4) . ?
O2 C1 1.439(5) . ?
O2 C10 1.455(4) . ?
O3 C2 1.426(4) . ?
O3 H3 0.8200 . ?
O4 C5 1.436(5) . ?
O4 H4 0.8200 . ?
C1 C2 1.509(5) . ?
C1 C6 1.519(5) . ?
C2 C3 1.523(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.528(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.531(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.528(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.541(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.538(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.520(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.513(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.519(5) . ?
C10 H10 0.9800 . ?
C11 C12 1.520(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.546(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.476(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.567(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.415(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C1 O1 C9 102.8(3) . . ?
C1 O2 C10 107.3(3) . . ?
C2 O3 H3 109.5 . . ?
C5 O4 H4 109.5 . . ?
O1 C1 O2 104.9(3) . . ?
O1 C1 C2 109.4(3) . . ?
O2 C1 C2 110.0(3) . . ?
O1 C1 C6 108.6(3) . . ?
O2 C1 C6 109.9(3) . . ?
C2 C1 C6 113.6(3) . . ?
O3 C2 C1 111.2(3) . . ?
O3 C2 C3 109.0(3) . . ?
C1 C2 C3 110.4(3) . . ?
O3 C2 H2 108.7 . . ?
C1 C2 H2 108.7 . . ?
C3 C2 H2 108.7 . . ?
C2 C3 C4 111.3(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.4(3) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O4 C5 C6 113.1(4) . . ?
O4 C5 C4 109.6(4) . . ?
C6 C5 C4 110.4(3) . . ?
O4 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C4 C5 H5 107.9 . . ?
C1 C6 C5 111.5(3) . . ?
C1 C6 C7 109.5(3) . . ?
C5 C6 C7 115.3(3) . . ?
C1 C6 H6 106.7 . . ?
C5 C6 H6 106.7 . . ?
C7 C6 H6 106.7 . . ?
C8 C7 C6 113.0(4) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 111.3(4) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O1 C9 C10 100.5(3) . . ?
O1 C9 C8 108.5(3) . . ?
C10 C9 C8 113.7(4) . . ?
O1 C9 H9 111.2 . . ?
C10 C9 H9 111.2 . . ?
C8 C9 H9 111.2 . . ?
O2 C10 C9 103.6(3) . . ?
O2 C10 C11 109.7(3) . . ?
C9 C10 C11 114.3(4) . . ?
O2 C10 H10 109.7 . . ?
C9 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
C10 C11 C12 114.7(4) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 111.8(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 114.6(5) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 115.6(5) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 113.0(6) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C9 O1 C1 O2 40.3(4) . . . . ?
C9 O1 C1 C2 158.4(3) . . . . ?
C9 O1 C1 C6 -77.1(4) . . . . ?
C10 O2 C1 O1 -18.2(4) . . . . ?
C10 O2 C1 C2 -135.9(3) . . . . ?
C10 O2 C1 C6 98.4(4) . . . . ?
O1 C1 C2 O3 -53.5(4) . . . . ?
O2 C1 C2 O3 61.3(4) . . . . ?
C6 C1 C2 O3 -175.1(3) . . . . ?
O1 C1 C2 C3 67.6(4) . . . . ?
O2 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C3 -54.0(5) . . . . ?
O3 C2 C3 C4 177.4(3) . . . . ?
C1 C2 C3 C4 55.0(5) . . . . ?
C2 C3 C4 C5 -57.0(5) . . . . ?
C3 C4 C5 O4 -69.5(5) . . . . ?
C3 C4 C5 C6 55.7(5) . . . . ?
O1 C1 C6 C5 -68.2(5) . . . . ?
O2 C1 C6 C5 177.5(3) . . . . ?
C2 C1 C6 C5 53.8(5) . . . . ?
O1 C1 C6 C7 60.6(4) . . . . ?
O2 C1 C6 C7 -53.6(4) . . . . ?
C2 C1 C6 C7 -177.3(4) . . . . ?
O4 C5 C6 C1 69.7(5) . . . . ?
C4 C5 C6 C1 -53.5(5) . . . . ?
O4 C5 C6 C7 -55.9(5) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
C1 C6 C7 C8 -41.0(5) . . . . ?
C5 C6 C7 C8 85.7(5) . . . . ?
C6 C7 C8 C9 39.7(5) . . . . ?
C1 O1 C9 C10 -45.3(4) . . . . ?
C1 O1 C9 C8 74.3(4) . . . . ?
C7 C8 C9 O1 -56.3(5) . . . . ?
C7 C8 C9 C10 54.6(5) . . . . ?
C1 O2 C10 C9 -9.9(4) . . . . ?
C1 O2 C10 C11 112.4(4) . . . . ?
O1 C9 C10 O2 33.6(4) . . . . ?
C8 C9 C10 O2 -82.1(4) . . . . ?
O1 C9 C10 C11 -85.7(4) . . . . ?
C8 C9 C10 C11 158.6(4) . . . . ?
O2 C10 C11 C12 63.3(4) . . . . ?
C9 C10 C11 C12 179.1(4) . . . . ?
C10 C11 C12 C13 178.9(4) . . . . ?
C11 C12 C13 C14 -172.3(4) . . . . ?
C12 C13 C14 C15 -175.6(5) . . . . ?
C13 C14 C15 C16 -68.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.19
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_170418a
_database_code_depnum_ccdc_archive 'CCDC 1566574'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 O4'
_chemical_formula_weight         284.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.7535(11)
_cell_length_b                   5.4477(5)
_cell_length_c                   12.7020(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.281(4)
_cell_angle_gamma                90.00
_cell_volume                     784.55(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    591
_cell_measurement_theta_min      3.6070
_cell_measurement_theta_max      69.6250

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4812
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         66.00
_reflns_number_total             2155
_reflns_number_gt                935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_number_reflns         2155
_refine_ls_number_parameters     183
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6063(4) 0.8762(8) 0.3256(3) 0.0604(14) Uani 1 1 d . . .
O2 O 0.6659(5) 0.4899(7) 0.3071(4) 0.0674(14) Uani 1 1 d . . .
O3 O 0.4683(4) 0.2875(7) 0.3530(4) 0.0726(16) Uani 1 1 d . . .
H3 H 0.5299 0.2149 0.3545 0.109 Uiso 1 1 calc R . .
O4 O 0.3746(5) 1.0120(7) 0.1469(4) 0.0811(18) Uani 1 1 d . . .
H4 H 0.3939 1.0615 0.2101 0.122 Uiso 1 1 calc R . .
C1 C 0.5609(8) 0.6320(13) 0.2911(7) 0.063(2) Uani 1 1 d . . .
C2 C 0.4911(7) 0.5446(11) 0.3665(6) 0.063(2) Uani 1 1 d . . .
H2 H 0.5349 0.5781 0.4422 0.075 Uiso 1 1 calc R . .
C3 C 0.3728(7) 0.6719(13) 0.3419(6) 0.069(2) Uani 1 1 d . . .
H3A H 0.3847 0.8448 0.3596 0.082 Uiso 1 1 calc R . .
H3B H 0.3264 0.6027 0.3874 0.082 Uiso 1 1 calc R . .
C4 C 0.3053(6) 0.6450(13) 0.2222(6) 0.069(2) Uani 1 1 d . . .
H4A H 0.2885 0.4727 0.2062 0.083 Uiso 1 1 calc R . .
H4B H 0.2306 0.7307 0.2099 0.083 Uiso 1 1 calc R . .
C5 C 0.3717(7) 0.7442(13) 0.1463(6) 0.070(3) Uani 1 1 d . . .
H5 H 0.3298 0.6923 0.0724 0.084 Uiso 1 1 calc R . .
C6 C 0.4957(7) 0.6360(13) 0.1711(6) 0.062(2) Uani 1 1 d . . .
H6 H 0.4842 0.4630 0.1499 0.075 Uiso 1 1 calc R . .
C7 C 0.5742(7) 0.7387(12) 0.1036(6) 0.076(2) Uani 1 1 d . . .
H7A H 0.5411 0.6946 0.0277 0.091 Uiso 1 1 calc R . .
H7B H 0.5747 0.9164 0.1085 0.091 Uiso 1 1 calc R . .
C8 C 0.6987(7) 0.6466(14) 0.1398(6) 0.079(2) Uani 1 1 d . . .
H8A H 0.7495 0.7527 0.1108 0.094 Uiso 1 1 calc R . .
H8B H 0.7028 0.4828 0.1111 0.094 Uiso 1 1 calc R . .
C9 C 0.7420(7) 0.6410(14) 0.2640(6) 0.070(2) Uani 1 1 d . . .
H9 H 0.8239 0.5842 0.2881 0.084 Uiso 1 1 calc R . .
C10 C 0.7270(7) 0.8888(13) 0.3143(6) 0.065(2) Uani 1 1 d . . .
H10 H 0.7314 1.0187 0.2621 0.078 Uiso 1 1 calc R . .
C11 C 0.8121(6) 0.9472(11) 0.4225(6) 0.072(2) Uani 1 1 d . . .
H11A H 0.8899 0.9681 0.4110 0.086 Uiso 1 1 calc R . .
H11B H 0.7894 1.1035 0.4476 0.086 Uiso 1 1 calc R . .
C12 C 0.8212(6) 0.7620(12) 0.5122(6) 0.072(2) Uani 1 1 d . . .
H12A H 0.8432 0.6045 0.4878 0.086 Uiso 1 1 calc R . .
H12B H 0.7444 0.7435 0.5261 0.086 Uiso 1 1 calc R . .
C13 C 0.9106(7) 0.8319(13) 0.6180(7) 0.078(2) Uani 1 1 d . . .
H13A H 0.9876 0.8445 0.6041 0.093 Uiso 1 1 calc R . .
H13B H 0.8903 0.9931 0.6400 0.093 Uiso 1 1 calc R . .
C14 C 0.9191(7) 0.6584(15) 0.7107(7) 0.085(3) Uani 1 1 d . . .
H14A H 0.9352 0.4959 0.6869 0.102 Uiso 1 1 calc R . .
H14B H 0.8427 0.6519 0.7263 0.102 Uiso 1 1 calc R . .
C15 C 1.0098(7) 0.7149(15) 0.8147(7) 0.099(3) Uani 1 1 d . . .
H15A H 1.0869 0.7140 0.8003 0.119 Uiso 1 1 calc R . .
H15B H 0.9958 0.8797 0.8374 0.119 Uiso 1 1 calc R . .
C16 C 1.0125(8) 0.5432(14) 0.9069(7) 0.125(4) Uani 1 1 d . . .
H16A H 0.9422 0.5641 0.9309 0.187 Uiso 1 1 calc R . .
H16B H 1.0803 0.5778 0.9661 0.187 Uiso 1 1 calc R . .
H16C H 1.0166 0.3772 0.8828 0.187 Uiso 1 1 calc R . .


_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 C1 1.457(8) . ?
O1 C10 1.465(6) . ?
O2 C1 1.425(8) . ?
O2 C9 1.426(8) . ?
O3 C2 1.428(6) . ?
O3 H3 0.8200 . ?
O4 C5 1.460(7) . ?
O4 H4 0.8200 . ?
C1 C2 1.494(8) . ?
C1 C6 1.515(9) . ?
C2 C3 1.511(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.525(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.492(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(9) . ?
C5 H5 0.9800 . ?
C6 C7 1.522(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.500(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.525(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.523(9) . ?
C9 H9 0.9800 . ?
C10 C11 1.506(8) . ?
C10 H10 0.9800 . ?
C11 C12 1.504(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.520(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.492(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.494(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.493(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C1 O1 C10 107.5(5) . . ?
C1 O2 C9 103.8(6) . . ?
C2 O3 H3 109.5 . . ?
C5 O4 H4 109.5 . . ?
O2 C1 O1 102.6(6) . . ?
O2 C1 C2 109.7(6) . . ?
O1 C1 C2 108.5(6) . . ?
O2 C1 C6 109.9(6) . . ?
O1 C1 C6 109.7(6) . . ?
C2 C1 C6 115.6(7) . . ?
O3 C2 C1 110.7(6) . . ?
O3 C2 C3 107.0(6) . . ?
C1 C2 C3 110.6(6) . . ?
O3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C2 C3 C4 111.8(6) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 112.7(6) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O4 C5 C4 112.0(7) . . ?
O4 C5 C6 111.4(7) . . ?
C4 C5 C6 111.1(7) . . ?
O4 C5 H5 107.3 . . ?
C4 C5 H5 107.3 . . ?
C6 C5 H5 107.3 . . ?
C1 C6 C7 110.6(7) . . ?
C1 C6 C5 114.5(6) . . ?
C7 C6 C5 115.4(7) . . ?
C1 C6 H6 105.0 . . ?
C7 C6 H6 105.0 . . ?
C5 C6 H6 105.0 . . ?
C8 C7 C6 113.1(6) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 110.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C10 101.4(5) . . ?
O2 C9 C8 109.7(6) . . ?
C10 C9 C8 111.8(6) . . ?
O2 C9 H9 111.2 . . ?
C10 C9 H9 111.2 . . ?
C8 C9 H9 111.2 . . ?
O1 C10 C11 110.3(5) . . ?
O1 C10 C9 102.8(6) . . ?
C11 C10 C9 116.6(6) . . ?
O1 C10 H10 108.9 . . ?
C11 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C12 C11 C10 116.6(6) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 C13 113.4(6) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 115.2(6) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 115.3(7) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C9 O2 C1 O1 -44.1(6) . . . . ?
C9 O2 C1 C2 -159.3(6) . . . . ?
C9 O2 C1 C6 72.6(7) . . . . ?
C10 O1 C1 O2 23.9(7) . . . . ?
C10 O1 C1 C2 139.9(6) . . . . ?
C10 O1 C1 C6 -92.9(7) . . . . ?
O2 C1 C2 O3 -54.9(8) . . . . ?
O1 C1 C2 O3 -166.3(7) . . . . ?
C6 C1 C2 O3 70.0(8) . . . . ?
O2 C1 C2 C3 -173.3(6) . . . . ?
O1 C1 C2 C3 75.4(7) . . . . ?
C6 C1 C2 C3 -48.4(8) . . . . ?
O3 C2 C3 C4 -66.5(8) . . . . ?
C1 C2 C3 C4 54.1(8) . . . . ?
C2 C3 C4 C5 -58.1(8) . . . . ?
C3 C4 C5 O4 -73.0(9) . . . . ?
C3 C4 C5 C6 52.4(8) . . . . ?
O2 C1 C6 C7 -57.7(7) . . . . ?
O1 C1 C6 C7 54.4(8) . . . . ?
C2 C1 C6 C7 177.5(6) . . . . ?
O2 C1 C6 C5 169.8(6) . . . . ?
O1 C1 C6 C5 -78.1(8) . . . . ?
C2 C1 C6 C5 45.0(8) . . . . ?
O4 C5 C6 C1 80.0(8) . . . . ?
C4 C5 C6 C1 -45.7(8) . . . . ?
O4 C5 C6 C7 -50.2(8) . . . . ?
C4 C5 C6 C7 -175.8(6) . . . . ?
C1 C6 C7 C8 41.6(8) . . . . ?
C5 C6 C7 C8 173.6(6) . . . . ?
C6 C7 C8 C9 -41.5(8) . . . . ?
C1 O2 C9 C10 46.1(6) . . . . ?
C1 O2 C9 C8 -72.3(7) . . . . ?
C7 C8 C9 O2 57.8(8) . . . . ?
C7 C8 C9 C10 -53.9(9) . . . . ?
C1 O1 C10 C11 -121.4(6) . . . . ?
C1 O1 C10 C9 3.7(7) . . . . ?
O2 C9 C10 O1 -29.8(7) . . . . ?
C8 C9 C10 O1 87.0(7) . . . . ?
O2 C9 C10 C11 91.0(7) . . . . ?
C8 C9 C10 C11 -152.2(6) . . . . ?
O1 C10 C11 C12 62.8(8) . . . . ?
C9 C10 C11 C12 -53.9(9) . . . . ?
C10 C11 C12 C13 178.9(6) . . . . ?
C11 C12 C13 C14 177.6(6) . . . . ?
C12 C13 C14 C15 177.3(6) . . . . ?
C13 C14 C15 C16 177.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_170303e
_database_code_depnum_ccdc_archive 'CCDC 1566575'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 O5'
_chemical_formula_weight         300.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   5.4895(4)
_cell_length_b                   13.2356(12)
_cell_length_c                   11.0897(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.805(2)
_cell_angle_gamma                90.00
_cell_volume                     805.34(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    860
_cell_measurement_theta_min      3.3320
_cell_measurement_theta_max      70.8670

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2475
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         66.03
_reflns_number_total             1989
_reflns_number_gt                1701
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         1989
_refine_ls_number_parameters     195
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0202(3) 0.3851(2) 0.17072(18) 0.0510(6) Uani 1 1 d . . .
O2 O 0.3586(3) 0.32308(17) 0.21190(17) 0.0410(5) Uani 1 1 d . . .
O3 O 0.0527(4) 0.2863(2) 0.39937(18) 0.0610(7) Uani 1 1 d . . .
H3 H -0.0655 0.3230 0.4090 0.092 Uiso 1 1 calc R . .
O4 O 0.4993(4) 0.1448(2) 0.0940(2) 0.0610(7) Uani 1 1 d . . .
H4 H 0.5295 0.1889 0.1442 0.091 Uiso 1 1 calc R . .
O5 O 0.4099(4) 0.8538(2) 0.54184(19) 0.0687(8) Uani 1 1 d . . .
H5 H 0.5363 0.8281 0.5686 0.103 Uiso 1 1 calc R . .
C1 C 0.1514(6) 0.4656(3) 0.1518(3) 0.0489(8) Uani 1 1 d . . .
H1 H 0.1050 0.5019 0.0775 0.059 Uiso 1 1 calc R . .
C2 C 0.3886(5) 0.4087(3) 0.1335(3) 0.0439(7) Uani 1 1 d . . .
H2 H 0.5298 0.4495 0.1594 0.053 Uiso 1 1 calc R . .
C3 C 0.4146(6) 0.3704(3) 0.0047(3) 0.0538(8) Uani 1 1 d . . .
H3A H 0.5638 0.3316 -0.0001 0.065 Uiso 1 1 calc R . .
H3B H 0.4260 0.4276 -0.0496 0.065 Uiso 1 1 calc R . .
C4 C 0.1970(6) 0.3040(3) -0.0354(3) 0.0532(9) Uani 1 1 d . . .
H4A H 0.2439 0.2625 -0.1030 0.064 Uiso 1 1 calc R . .
H4B H 0.0641 0.3473 -0.0632 0.064 Uiso 1 1 calc R . .
C5 C 0.1062(5) 0.2349(3) 0.0654(3) 0.0439(7) Uani 1 1 d . . .
H5A H -0.0652 0.2197 0.0458 0.053 Uiso 1 1 calc R . .
C6 C 0.1131(5) 0.2930(3) 0.1843(3) 0.0409(7) Uani 1 1 d . . .
C7 C 0.0206(6) 0.2323(3) 0.2905(3) 0.0495(8) Uani 1 1 d . . .
H7 H -0.1540 0.2198 0.2767 0.059 Uiso 1 1 calc R . .
C8 C 0.1499(7) 0.1317(3) 0.3002(3) 0.0587(9) Uani 1 1 d . . .
H8A H 0.0768 0.0917 0.3628 0.070 Uiso 1 1 calc R . .
H8B H 0.3194 0.1429 0.3237 0.070 Uiso 1 1 calc R . .
C9 C 0.1372(6) 0.0733(3) 0.1828(3) 0.0614(10) Uani 1 1 d . . .
H9A H -0.0312 0.0558 0.1636 0.074 Uiso 1 1 calc R . .
H9B H 0.2285 0.0109 0.1926 0.074 Uiso 1 1 calc R . .
C10 C 0.2392(5) 0.1335(3) 0.0785(3) 0.0504(8) Uani 1 1 d . . .
H10 H 0.2074 0.0949 0.0042 0.060 Uiso 1 1 calc R . .
C11 C 0.1496(6) 0.5380(3) 0.2571(3) 0.0572(9) Uani 1 1 d . . .
H11A H -0.0152 0.5629 0.2656 0.069 Uiso 1 1 calc R . .
H11B H 0.1943 0.5012 0.3301 0.069 Uiso 1 1 calc R . .
C12 C 0.3188(7) 0.6274(3) 0.2464(4) 0.0681(10) Uani 1 1 d . . .
H12A H 0.2939 0.6572 0.1670 0.082 Uiso 1 1 calc R . .
H12B H 0.4857 0.6035 0.2526 0.082 Uiso 1 1 calc R . .
C13 C 0.2840(7) 0.7088(3) 0.3411(3) 0.0643(10) Uani 1 1 d . . .
H13A H 0.2844 0.6774 0.4201 0.077 Uiso 1 1 calc R . .
H13B H 0.1258 0.7401 0.3270 0.077 Uiso 1 1 calc R . .
C14 C 0.4796(8) 0.7909(3) 0.3413(4) 0.0697(11) Uani 1 1 d . . .
H14A H 0.6337 0.7605 0.3664 0.084 Uiso 1 1 calc R . .
H14B H 0.4958 0.8144 0.2591 0.084 Uiso 1 1 calc R . .
C15 C 0.4382(6) 0.8804(3) 0.4192(3) 0.0569(9) Uani 1 1 d . . .
H15 H 0.2841 0.9109 0.3910 0.068 Uiso 1 1 calc R . .
C16 C 0.6338(8) 0.9599(4) 0.4057(4) 0.0768(12) Uani 1 1 d . . .
H16A H 0.5886 1.0200 0.4480 0.115 Uiso 1 1 calc R . .
H16B H 0.6509 0.9751 0.3218 0.115 Uiso 1 1 calc R . .
H16C H 0.7858 0.9349 0.4389 0.115 Uiso 1 1 calc R . .


_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 C6 1.427(4) . ?
O1 C1 1.442(4) . ?
O2 C6 1.429(3) . ?
O2 C2 1.441(4) . ?
O3 C7 1.408(4) . ?
O3 H3 0.8200 . ?
O4 C10 1.441(3) . ?
O4 H4 0.8200 . ?
O5 C15 1.418(4) . ?
O5 H5 0.8200 . ?
C1 C11 1.511(5) . ?
C1 C2 1.523(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.527(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.538(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.539(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(4) . ?
C5 C10 1.533(5) . ?
C5 H5A 0.9800 . ?
C6 C7 1.526(4) . ?
C7 C8 1.512(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.514(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C11 C12 1.511(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.521(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.527(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.488(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(5) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C6 O1 C1 108.1(2) . . ?
C6 O2 C2 102.4(2) . . ?
C7 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C15 O5 H5 109.5 . . ?
O1 C1 C11 109.6(3) . . ?
O1 C1 C2 102.7(3) . . ?
C11 C1 C2 116.3(3) . . ?
O1 C1 H1 109.3 . . ?
C11 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
O2 C2 C1 101.2(2) . . ?
O2 C2 C3 108.6(3) . . ?
C1 C2 C3 113.2(2) . . ?
O2 C2 H2 111.1 . . ?
C1 C2 H2 111.1 . . ?
C3 C2 H2 111.1 . . ?
C2 C3 C4 111.5(2) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 113.3(3) . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C10 111.1(3) . . ?
C6 C5 C4 109.2(3) . . ?
C10 C5 C4 115.2(2) . . ?
C6 C5 H5A 107.0 . . ?
C10 C5 H5A 107.0 . . ?
C4 C5 H5A 107.0 . . ?
O1 C6 O2 105.2(3) . . ?
O1 C6 C7 110.4(2) . . ?
O2 C6 C7 108.4(2) . . ?
O1 C6 C5 109.9(2) . . ?
O2 C6 C5 108.8(2) . . ?
C7 C6 C5 113.7(3) . . ?
O3 C7 C8 109.9(3) . . ?
O3 C7 C6 111.0(3) . . ?
C8 C7 C6 110.6(3) . . ?
O3 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 112.2(3) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O4 C10 C9 110.4(3) . . ?
O4 C10 C5 112.8(3) . . ?
C9 C10 C5 110.1(3) . . ?
O4 C10 H10 107.7 . . ?
C9 C10 H10 107.7 . . ?
C5 C10 H10 107.7 . . ?
C12 C11 C1 114.6(3) . . ?
C12 C11 H11A 108.6 . . ?
C1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 114.2(3) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 113.7(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 116.5(3) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
O5 C15 C14 112.5(4) . . ?
O5 C15 C16 111.5(3) . . ?
C14 C15 C16 112.0(3) . . ?
O5 C15 H15 106.8 . . ?
C14 C15 H15 106.8 . . ?
C16 C15 H15 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C6 O1 C1 C11 -114.5(3) . . . . ?
C6 O1 C1 C2 9.7(3) . . . . ?
C6 O2 C2 C1 44.8(3) . . . . ?
C6 O2 C2 C3 -74.6(3) . . . . ?
O1 C1 C2 O2 -33.4(3) . . . . ?
C11 C1 C2 O2 86.3(3) . . . . ?
O1 C1 C2 C3 82.6(3) . . . . ?
C11 C1 C2 C3 -157.7(3) . . . . ?
O2 C2 C3 C4 55.9(4) . . . . ?
C1 C2 C3 C4 -55.6(4) . . . . ?
C2 C3 C4 C5 -38.5(4) . . . . ?
C3 C4 C5 C6 39.8(3) . . . . ?
C3 C4 C5 C10 -86.0(4) . . . . ?
C1 O1 C6 O2 18.0(3) . . . . ?
C1 O1 C6 C7 134.8(2) . . . . ?
C1 O1 C6 C5 -98.9(3) . . . . ?
C2 O2 C6 O1 -39.8(2) . . . . ?
C2 O2 C6 C7 -158.0(2) . . . . ?
C2 O2 C6 C5 77.9(3) . . . . ?
C10 C5 C6 O1 -177.7(2) . . . . ?
C4 C5 C6 O1 54.2(3) . . . . ?
C10 C5 C6 O2 67.6(3) . . . . ?
C4 C5 C6 O2 -60.5(3) . . . . ?
C10 C5 C6 C7 -53.3(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
O1 C6 C7 O3 -61.5(3) . . . . ?
O2 C6 C7 O3 53.3(3) . . . . ?
C5 C6 C7 O3 174.5(2) . . . . ?
O1 C6 C7 C8 176.3(3) . . . . ?
O2 C6 C7 C8 -69.0(3) . . . . ?
C5 C6 C7 C8 52.2(3) . . . . ?
O3 C7 C8 C9 -175.9(3) . . . . ?
C6 C7 C8 C9 -53.0(4) . . . . ?
C7 C8 C9 C10 56.3(4) . . . . ?
C8 C9 C10 O4 69.3(4) . . . . ?
C8 C9 C10 C5 -56.0(4) . . . . ?
C6 C5 C10 O4 -70.1(3) . . . . ?
C4 C5 C10 O4 54.7(4) . . . . ?
C6 C5 C10 C9 53.9(3) . . . . ?
C4 C5 C10 C9 178.7(3) . . . . ?
O1 C1 C11 C12 -178.7(3) . . . . ?
C2 C1 C11 C12 65.5(4) . . . . ?
C1 C11 C12 C13 169.9(3) . . . . ?
C11 C12 C13 C14 171.4(4) . . . . ?
C12 C13 C14 C15 171.6(3) . . . . ?
C13 C14 C15 O5 57.5(4) . . . . ?
C13 C14 C15 C16 -176.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        66.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_170703b
_database_code_depnum_ccdc_archive 'CCDC 1566583'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 O4'
_chemical_formula_weight         282.37

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   5.7605(5)
_cell_length_b                   9.1002(8)
_cell_length_c                   31.056(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3470(10)
_cell_angle_gamma                90.00
_cell_volume                     1627.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1079
_cell_measurement_theta_min      5.0240
_cell_measurement_theta_max      50.7410

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9167
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         66.05
_reflns_number_total             4825
_reflns_number_gt                2388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1484P)²+0.4038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_number_reflns         4825
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3477
_refine_ls_wR_factor_gt          0.2966
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2997(11) 0.6086(7) 0.8531(2) 0.0736(18) Uani 1 1 d . . .
O2 O -0.3118(10) 0.7463(8) 0.7620(2) 0.0708(17) Uani 1 1 d . . .
O3 O -0.4141(11) 0.9841(8) 0.8106(2) 0.085(2) Uani 1 1 d . . .
H3 H -0.4902 0.9489 0.7905 0.103 Uiso 1 1 calc R . .
O4 O 0.4521(11) 0.2066(8) 0.8664(2) 0.084(2) Uani 1 1 d . . .
H4 H 0.4691 0.1298 0.8530 0.101 Uiso 1 1 calc R . .
O5 O 0.6252(12) 0.1091(8) 0.6589(2) 0.085(2) Uani 1 1 d . . .
O6 O 1.2554(12) -0.0098(9) 0.7449(2) 0.083(2) Uani 1 1 d . . .
O7 O 1.3641(11) -0.2459(8) 0.6952(2) 0.085(2) Uani 1 1 d . . .
H7 H 1.4171 -0.2286 0.7194 0.102 Uiso 1 1 calc R . .
O8 O 0.2758(12) 0.4635(9) 0.6739(2) 0.091(2) Uani 1 1 d . . .
H8 H 0.2891 0.5490 0.6820 0.109 Uiso 1 1 calc R . .
C1 C 0.2581(16) 0.4752(11) 0.8248(3) 0.070(2) Uani 1 1 d . . .
H1 H 0.1649 0.4050 0.8410 0.084 Uiso 1 1 calc R . .
C2 C 0.1023(17) 0.5392(11) 0.7884(3) 0.074(3) Uani 1 1 d . . .
H2A H 0.1931 0.5651 0.7636 0.089 Uiso 1 1 calc R . .
H2B H -0.0174 0.4698 0.7795 0.089 Uiso 1 1 calc R . .
C3 C 0.0000(17) 0.6715(11) 0.8081(3) 0.068(2) Uani 1 1 d . . .
C4 C -0.1907(16) 0.7647(11) 0.7959(3) 0.067(2) Uani 1 1 d . . .
C5 C -0.2589(15) 0.8773(11) 0.8273(3) 0.068(2) Uani 1 1 d . . .
H5 H -0.3428 0.8250 0.8497 0.082 Uiso 1 1 calc R . .
C6 C -0.0535(15) 0.9494(11) 0.8498(3) 0.072(3) Uani 1 1 d . . .
H6A H 0.0336 1.0045 0.8289 0.086 Uiso 1 1 calc R . .
H6B H -0.1091 1.0181 0.8711 0.086 Uiso 1 1 calc R . .
C7 C 0.1039(17) 0.8400(11) 0.8715(3) 0.074(3) Uani 1 1 d . . .
H7A H 0.0400 0.8107 0.8988 0.088 Uiso 1 1 calc R . .
H7B H 0.2549 0.8840 0.8771 0.088 Uiso 1 1 calc R . .
C8 C 0.1293(15) 0.7062(11) 0.8426(3) 0.066(2) Uani 1 1 d . . .
C9 C 0.4658(17) 0.4060(12) 0.8145(3) 0.077(3) Uani 1 1 d . . .
H9A H 0.5701 0.4811 0.8041 0.093 Uiso 1 1 calc R . .
H9B H 0.4326 0.3402 0.7905 0.093 Uiso 1 1 calc R . .
C10 C 0.6020(17) 0.3154(11) 0.8500(3) 0.073(3) Uani 1 1 d . . .
H10 H 0.7406 0.2702 0.8380 0.087 Uiso 1 1 calc R . .
C11 C 0.6692(16) 0.4155(12) 0.8891(3) 0.076(3) Uani 1 1 d . . .
H11A H 0.7438 0.5041 0.8789 0.091 Uiso 1 1 calc R . .
H11B H 0.5301 0.4440 0.9040 0.091 Uiso 1 1 calc R . .
C12 C 0.8305(19) 0.3360(14) 0.9195(3) 0.088(3) Uani 1 1 d . . .
H12A H 0.9442 0.2833 0.9029 0.106 Uiso 1 1 calc R . .
H12B H 0.7420 0.2638 0.9352 0.106 Uiso 1 1 calc R . .
C13 C 0.9565(19) 0.4333(14) 0.9514(3) 0.088(3) Uani 1 1 d . . .
H13A H 1.0406 0.5073 0.9356 0.106 Uiso 1 1 calc R . .
H13B H 0.8423 0.4839 0.9684 0.106 Uiso 1 1 calc R . .
C14 C 1.123(2) 0.3573(15) 0.9812(4) 0.101(4) Uani 1 1 d . . .
H14A H 1.0385 0.2854 0.9978 0.121 Uiso 1 1 calc R . .
H14B H 1.2352 0.3046 0.9643 0.121 Uiso 1 1 calc R . .
C15 C 1.249(2) 0.4570(18) 1.0115(4) 0.111(4) Uani 1 1 d . . .
H15A H 1.1381 0.5019 1.0304 0.133 Uiso 1 1 calc R . .
H15B H 1.3202 0.5350 0.9950 0.133 Uiso 1 1 calc R . .
C16 C 1.440(2) 0.3795(19) 1.0393(4) 0.120(5) Uani 1 1 d . . .
H16A H 1.5611 0.3455 1.0210 0.180 Uiso 1 1 calc R . .
H16B H 1.3737 0.2974 1.0540 0.180 Uiso 1 1 calc R . .
H16C H 1.5035 0.4477 1.0600 0.180 Uiso 1 1 calc R . .
C17 C 0.6391(17) 0.2292(11) 0.6921(3) 0.074(3) Uani 1 1 d . . .
H17 H 0.4975 0.2304 0.7090 0.089 Uiso 1 1 calc R . .
C18 C 0.8514(17) 0.1958(12) 0.7216(3) 0.078(3) Uani 1 1 d . . .
H18A H 0.8083 0.1827 0.7513 0.093 Uiso 1 1 calc R . .
H18B H 0.9692 0.2716 0.7198 0.093 Uiso 1 1 calc R . .
C19 C 0.9302(18) 0.0506(11) 0.7010(3) 0.074(3) Uani 1 1 d . . .
C20 C 1.1267(17) -0.0368(11) 0.7149(3) 0.070(2) Uani 1 1 d . . .
C21 C 1.1416(17) -0.1828(11) 0.6906(3) 0.074(3) Uani 1 1 d . . .
H21 H 1.0276 -0.2510 0.7023 0.089 Uiso 1 1 calc R . .
C22 C 1.0908(17) -0.1630(12) 0.6451(3) 0.079(3) Uani 1 1 d . . .
H22A H 1.1101 -0.2561 0.6304 0.095 Uiso 1 1 calc R . .
H22B H 1.2011 -0.0940 0.6334 0.095 Uiso 1 1 calc R . .
C23 C 0.8444(17) -0.1061(12) 0.6362(3) 0.080(3) Uani 1 1 d . . .
H23A H 0.8272 -0.0738 0.6065 0.096 Uiso 1 1 calc R . .
H23B H 0.7319 -0.1832 0.6412 0.096 Uiso 1 1 calc R . .
C24 C 0.8066(17) 0.0212(11) 0.6665(3) 0.073(3) Uani 1 1 d . . .
C25 C 0.6629(17) 0.3770(11) 0.6666(3) 0.076(3) Uani 1 1 d . . .
H25A H 0.7122 0.4526 0.6868 0.091 Uiso 1 1 calc R . .
H25B H 0.7861 0.3651 0.6461 0.091 Uiso 1 1 calc R . .
C26 C 0.4585(16) 0.4299(12) 0.6434(3) 0.077(3) Uani 1 1 d . . .
H26 H 0.4994 0.5207 0.6284 0.092 Uiso 1 1 calc R . .
C27 C 0.3461(17) 0.3270(12) 0.6114(3) 0.079(3) Uani 1 1 d . . .
H27A H 0.2715 0.2484 0.6270 0.095 Uiso 1 1 calc R . .
H27B H 0.4664 0.2830 0.5942 0.095 Uiso 1 1 calc R . .
C28 C 0.1603(18) 0.4000(14) 0.5800(3) 0.084(3) Uani 1 1 d . . .
H28A H 0.0493 0.4527 0.5972 0.101 Uiso 1 1 calc R . .
H28B H 0.2386 0.4717 0.5623 0.101 Uiso 1 1 calc R . .
C29 C 0.035(2) 0.3007(16) 0.5520(4) 0.099(4) Uani 1 1 d . . .
H29A H -0.0547 0.2338 0.5694 0.119 Uiso 1 1 calc R . .
H29B H 0.1449 0.2427 0.5361 0.119 Uiso 1 1 calc R . .
C30 C -0.128(2) 0.3781(17) 0.5203(4) 0.106(4) Uani 1 1 d . . .
H30A H -0.2362 0.4379 0.5362 0.128 Uiso 1 1 calc R . .
H30B H -0.0384 0.4434 0.5025 0.128 Uiso 1 1 calc R . .
C31 C -0.266(2) 0.274(2) 0.4913(4) 0.129(6) Uani 1 1 d . . .
H31A H -0.1595 0.2213 0.4731 0.154 Uiso 1 1 calc R . .
H31B H -0.3446 0.2025 0.5089 0.154 Uiso 1 1 calc R . .
C32 C -0.441(3) 0.354(2) 0.4636(5) 0.153(7) Uani 1 1 d . . .
H32A H -0.3649 0.4296 0.4476 0.229 Uiso 1 1 calc R . .
H32B H -0.5562 0.3976 0.4814 0.229 Uiso 1 1 calc R . .
H32C H -0.5147 0.2861 0.4439 0.229 Uiso 1 1 calc R . .


_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 C8 1.358(10) . ?
O1 C1 1.515(12) . ?
O2 C4 1.261(10) . ?
O3 C5 1.411(10) . ?
O3 H3 0.8200 . ?
O4 C10 1.416(12) . ?
O4 H4 0.8200 . ?
O5 C24 1.333(11) . ?
O5 C17 1.502(12) . ?
O6 C20 1.201(10) . ?
O7 C21 1.409(10) . ?
O7 H7 0.8200 . ?
O8 C26 1.466(11) . ?
O8 H8 0.8200 . ?
C1 C9 1.396(12) . ?
C1 C2 1.542(12) . ?
C1 H1 0.9800 . ?
C2 C3 1.480(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.327(12) . ?
C3 C4 1.432(12) . ?
C4 C5 1.473(12) . ?
C5 C6 1.509(12) . ?
C5 H5 0.9800 . ?
C6 C7 1.496(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.522(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.571(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.560(14) . ?
C10 H10 0.9800 . ?
C11 C12 1.496(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.502(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.488(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.483(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.552(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.540(12) . ?
C17 C25 1.568(14) . ?
C17 H17 0.9800 . ?
C18 C19 1.541(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.299(12) . ?
C19 C20 1.441(12) . ?
C20 C21 1.532(12) . ?
C21 C22 1.447(13) . ?
C21 H21 0.9800 . ?
C22 C23 1.530(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.512(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.449(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.502(13) . ?
C26 H26 0.9800 . ?
C27 C28 1.577(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.438(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.518(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.516(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.502(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
C8 O1 C1 106.3(6) . . ?
C5 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C24 O5 C17 106.6(7) . . ?
C21 O7 H7 109.5 . . ?
C26 O8 H8 109.5 . . ?
C9 C1 O1 111.7(8) . . ?
C9 C1 C2 119.3(8) . . ?
O1 C1 C2 101.8(7) . . ?
C9 C1 H1 107.8 . . ?
O1 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C3 C2 C1 103.5(8) . . ?
C3 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
C8 C3 C4 119.0(9) . . ?
C8 C3 C2 107.9(8) . . ?
C4 C3 C2 133.0(9) . . ?
O2 C4 C3 123.3(8) . . ?
O2 C4 C5 119.6(8) . . ?
C3 C4 C5 116.8(8) . . ?
O3 C5 C4 114.4(8) . . ?
O3 C5 C6 110.7(8) . . ?
C4 C5 C6 112.9(8) . . ?
O3 C5 H5 106.0 . . ?
C4 C5 H5 106.0 . . ?
C6 C5 H5 106.0 . . ?
C7 C6 C5 112.3(8) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 109.4(7) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 O1 115.3(8) . . ?
C3 C8 C7 127.3(8) . . ?
O1 C8 C7 117.4(7) . . ?
C1 C9 C10 119.5(9) . . ?
C1 C9 H9A 107.4 . . ?
C10 C9 H9A 107.4 . . ?
C1 C9 H9B 107.4 . . ?
C10 C9 H9B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
O4 C10 C11 105.7(8) . . ?
O4 C10 C9 108.7(8) . . ?
C11 C10 C9 110.5(8) . . ?
O4 C10 H10 110.6 . . ?
C11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
C12 C11 C10 110.5(8) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 114.5(10) . . ?
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 C12 115.5(10) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 114.1(11) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.9(12) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 107.1(7) . . ?
O5 C17 C25 106.3(7) . . ?
C18 C17 C25 113.0(9) . . ?
O5 C17 H17 110.1 . . ?
C18 C17 H17 110.1 . . ?
C25 C17 H17 110.1 . . ?
C17 C18 C19 99.2(8) . . ?
C17 C18 H18A 111.9 . . ?
C19 C18 H18A 111.9 . . ?
C17 C18 H18B 111.9 . . ?
C19 C18 H18B 111.9 . . ?
H18A C18 H18B 109.6 . . ?
C24 C19 C20 123.0(9) . . ?
C24 C19 C18 110.9(9) . . ?
C20 C19 C18 125.9(9) . . ?
O6 C20 C19 125.8(9) . . ?
O6 C20 C21 121.3(8) . . ?
C19 C20 C21 112.5(8) . . ?
O7 C21 C22 108.2(8) . . ?
O7 C21 C20 111.4(8) . . ?
C22 C21 C20 111.2(8) . . ?
O7 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
C21 C22 C23 112.6(8) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 107.1(8) . . ?
C24 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
C19 C24 O5 115.8(8) . . ?
C19 C24 C23 125.9(9) . . ?
O5 C24 C23 118.2(8) . . ?
C26 C25 C17 117.2(9) . . ?
C26 C25 H25A 108.0 . . ?
C17 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C17 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 O8 109.5(9) . . ?
C25 C26 C27 117.1(9) . . ?
O8 C26 C27 104.7(8) . . ?
C25 C26 H26 108.4 . . ?
O8 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C26 C27 C28 115.0(9) . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 115.7(10) . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 113.3(11) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 113.6(13) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 111.8(16) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C8 O1 C1 C9 147.8(9) . . . . ?
C8 O1 C1 C2 19.5(10) . . . . ?
C9 C1 C2 C3 -145.6(10) . . . . ?
O1 C1 C2 C3 -22.2(10) . . . . ?
C1 C2 C3 C8 18.3(12) . . . . ?
C1 C2 C3 C4 -165.6(11) . . . . ?
C8 C3 C4 O2 174.6(10) . . . . ?
C2 C3 C4 O2 -1.1(18) . . . . ?
C8 C3 C4 C5 -11.7(15) . . . . ?
C2 C3 C4 C5 172.5(11) . . . . ?
O2 C4 C5 O3 -18.2(14) . . . . ?
C3 C4 C5 O3 167.9(8) . . . . ?
O2 C4 C5 C6 -146.0(10) . . . . ?
C3 C4 C5 C6 40.1(13) . . . . ?
O3 C5 C6 C7 174.6(8) . . . . ?
C4 C5 C6 C7 -55.7(12) . . . . ?
C5 C6 C7 C8 40.7(12) . . . . ?
C4 C3 C8 O1 177.1(9) . . . . ?
C2 C3 C8 O1 -6.1(13) . . . . ?
C4 C3 C8 C7 -1.7(17) . . . . ?
C2 C3 C8 C7 175.1(10) . . . . ?
C1 O1 C8 C3 -9.2(12) . . . . ?
C1 O1 C8 C7 169.7(9) . . . . ?
C6 C7 C8 C3 -13.7(15) . . . . ?
C6 C7 C8 O1 167.5(8) . . . . ?
O1 C1 C9 C10 72.9(12) . . . . ?
C2 C1 C9 C10 -168.7(9) . . . . ?
C1 C9 C10 O4 56.2(12) . . . . ?
C1 C9 C10 C11 -59.3(13) . . . . ?
O4 C10 C11 C12 71.6(10) . . . . ?
C9 C10 C11 C12 -171.0(9) . . . . ?
C10 C11 C12 C13 164.0(10) . . . . ?
C11 C12 C13 C14 -178.4(10) . . . . ?
C12 C13 C14 C15 178.4(12) . . . . ?
C13 C14 C15 C16 -174.1(11) . . . . ?
C24 O5 C17 C18 -2.1(11) . . . . ?
C24 O5 C17 C25 119.1(9) . . . . ?
O5 C17 C18 C19 -1.7(11) . . . . ?
C25 C17 C18 C19 -118.5(9) . . . . ?
C17 C18 C19 C24 5.3(13) . . . . ?
C17 C18 C19 C20 180.0(10) . . . . ?
C24 C19 C20 O6 175.1(12) . . . . ?
C18 C19 C20 O6 1.0(19) . . . . ?
C24 C19 C20 C21 -12.0(16) . . . . ?
C18 C19 C20 C21 173.9(10) . . . . ?
O6 C20 C21 O7 -23.8(15) . . . . ?
C19 C20 C21 O7 162.9(9) . . . . ?
O6 C20 C21 C22 -144.6(10) . . . . ?
C19 C20 C21 C22 42.1(13) . . . . ?
O7 C21 C22 C23 175.4(9) . . . . ?
C20 C21 C22 C23 -61.9(13) . . . . ?
C21 C22 C23 C24 47.5(13) . . . . ?
C20 C19 C24 O5 177.5(10) . . . . ?
C18 C19 C24 O5 -7.6(15) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
C18 C19 C24 C23 175.4(10) . . . . ?
C17 O5 C24 C19 6.1(14) . . . . ?
C17 O5 C24 C23 -176.7(9) . . . . ?
C22 C23 C24 C19 -17.3(16) . . . . ?
C22 C23 C24 O5 165.8(10) . . . . ?
O5 C17 C25 C26 72.4(10) . . . . ?
C18 C17 C25 C26 -170.4(9) . . . . ?
C17 C25 C26 O8 63.6(11) . . . . ?
C17 C25 C26 C27 -55.4(13) . . . . ?
C25 C26 C27 C28 -167.3(9) . . . . ?
O8 C26 C27 C28 71.2(11) . . . . ?
C26 C27 C28 C29 -174.1(10) . . . . ?
C27 C28 C29 C30 -175.7(10) . . . . ?
C28 C29 C30 C31 -178.7(11) . . . . ?
C29 C30 C31 C32 174.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.084
