# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1504534'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H54 O4'
_chemical_formula_weight         502.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_chemical_absolute_configuration unk

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                   12.104(2)
_cell_length_b                   34.297(7)
_cell_length_c                   7.1950(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2986.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10
_cell_measurement_theta_max      13

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius cad4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            6152
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         25.31
_reflns_number_total             5433
_reflns_number_gt                3094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 EXPRESS(Enraf-Nonius,1994)'
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4(Harms & Wocadlo,1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0700P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5433
_refine_ls_number_parameters     327
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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
C1 C 0.9073(4) 0.30608(13) 0.3638(7) 0.0667(14) Uani 1 1 d . . .
H1A H 0.9659 0.2973 0.2818 0.080 Uiso 1 1 calc R . .
H1B H 0.9224 0.2958 0.4867 0.080 Uiso 1 1 calc R . .
O1 O 0.8897(3) 0.41000(10) 0.2010(5) 0.0749(10) Uani 1 1 d . . .
H1C H 0.8770 0.4239 0.1056 0.090 Uiso 1 1 d R . .
C2 C 0.9092(4) 0.35051(14) 0.3726(7) 0.0705(14) Uani 1 1 d . . .
H2A H 0.8559 0.3594 0.4638 0.085 Uiso 1 1 calc R . .
H2B H 0.9818 0.3592 0.4118 0.085 Uiso 1 1 calc R . .
O2 O 0.5846(4) 0.09559(16) 0.3223(7) 0.149(2) Uani 1 1 d . . .
H2C H 0.5289 0.0836 0.3532 0.223 Uiso 1 1 calc R . .
O3 O 0.5506(3) 0.06829(12) 0.0585(6) 0.0859(12) Uani 1 1 d . . .
C3 C 0.8822(4) 0.36810(14) 0.1858(7) 0.0593(12) Uani 1 1 d . . .
H3A H 0.9400 0.3597 0.0993 0.071 Uiso 1 1 calc R . .
C4 C 0.7728(4) 0.35549(14) 0.1040(6) 0.0598(12) Uani 1 1 d . . .
C5 C 0.7712(3) 0.31036(13) 0.1058(6) 0.0481(11) Uani 1 1 d . . .
H5A H 0.8329 0.3030 0.0248 0.058 Uiso 1 1 calc R . .
C6 C 0.6704(4) 0.29114(15) 0.0152(7) 0.0656(13) Uani 1 1 d . . .
H6A H 0.6081 0.2925 0.0998 0.079 Uiso 1 1 calc R . .
H6B H 0.6510 0.3053 -0.0967 0.079 Uiso 1 1 calc R . .
C7 C 0.6923(4) 0.24932(14) -0.0331(6) 0.0623(13) Uani 1 1 d . . .
H7A H 0.7508 0.2483 -0.1250 0.075 Uiso 1 1 calc R . .
H7B H 0.6264 0.2384 -0.0893 0.075 Uiso 1 1 calc R . .
C8 C 0.7253(3) 0.22400(13) 0.1324(5) 0.0492(11) Uani 1 1 d . . .
C9 C 0.8163(3) 0.24551(12) 0.2471(5) 0.0464(10) Uani 1 1 d . . .
H9A H 0.8814 0.2453 0.1662 0.056 Uiso 1 1 calc R . .
C10 C 0.7979(4) 0.28964(12) 0.2951(5) 0.0495(11) Uani 1 1 d . . .
C11 C 0.8493(5) 0.22059(14) 0.4127(6) 0.0685(15) Uani 1 1 d . . .
H11A H 0.9057 0.2340 0.4841 0.082 Uiso 1 1 calc R . .
H11B H 0.7857 0.2167 0.4926 0.082 Uiso 1 1 calc R . .
C12 C 0.8926(4) 0.18201(14) 0.3504(7) 0.0716(15) Uani 1 1 d . . .
H12A H 0.9088 0.1664 0.4595 0.086 Uiso 1 1 calc RD . .
H12B H 0.9615 0.1862 0.2847 0.086 Uiso 1 1 calc R . .
C13 C 0.8141(4) 0.15868(14) 0.2235(6) 0.0575(12) Uani 1 1 d . . .
C14 C 0.7741(3) 0.18352(13) 0.0601(5) 0.0488(10) Uani 1 1 d . . .
C15 C 0.6866(4) 0.16106(14) -0.0518(6) 0.0601(12) Uani 1 1 d . . .
H15A H 0.6170 0.1616 0.0150 0.072 Uiso 1 1 calc R . .
H15B H 0.6756 0.1739 -0.1705 0.072 Uiso 1 1 calc R . .
C16 C 0.7200(4) 0.11914(15) -0.0851(6) 0.0700(14) Uani 1 1 d . . .
H16A H 0.7905 0.1184 -0.1492 0.084 Uiso 1 1 calc R . .
H16B H 0.6655 0.1065 -0.1636 0.084 Uiso 1 1 calc R . .
C17 C 0.7294(4) 0.09689(14) 0.1001(6) 0.0583(12) Uani 1 1 d . . .
C18 C 0.7912(4) 0.12065(13) 0.2457(6) 0.0545(11) Uani 1 1 d . . .
C19 C 0.8272(5) 0.09551(14) 0.4139(7) 0.0748(15) Uani 1 1 d . . .
H19A H 0.8686 0.1119 0.4991 0.090 Uiso 1 1 calc RD . .
H19B H 0.7615 0.0867 0.4785 0.090 Uiso 1 1 calc R . .
C20 C 0.8955(5) 0.06105(17) 0.3672(8) 0.0819(16) Uani 1 1 d . . .
C21 C 0.8275(5) 0.03614(16) 0.2333(8) 0.0801(16) Uani 1 1 d . . .
H21A H 0.7625 0.0265 0.2973 0.096 Uiso 1 1 calc R . .
H21B H 0.8711 0.0138 0.1946 0.096 Uiso 1 1 calc R . .
C22 C 0.7915(4) 0.05910(15) 0.0614(7) 0.0746(15) Uani 1 1 d . . .
H22A H 0.8567 0.0652 -0.0114 0.090 Uiso 1 1 calc R . .
H22B H 0.7447 0.0425 -0.0141 0.090 Uiso 1 1 calc R . .
C23 C 0.7683(5) 0.36981(17) -0.0998(7) 0.0916(19) Uani 1 1 d . . .
H23A H 0.7684 0.3978 -0.1021 0.137 Uiso 1 1 calc R . .
H23B H 0.7022 0.3603 -0.1579 0.137 Uiso 1 1 calc R . .
H23C H 0.8317 0.3602 -0.1659 0.137 Uiso 1 1 calc R . .
C24 C 0.6767(4) 0.37482(16) 0.2073(9) 0.0846(17) Uani 1 1 d . . .
H24A H 0.6708 0.4016 0.1696 0.127 Uiso 1 1 calc R . .
H24B H 0.6899 0.3736 0.3388 0.127 Uiso 1 1 calc R . .
H24C H 0.6093 0.3614 0.1784 0.127 Uiso 1 1 calc R . .
C25 C 0.7079(5) 0.29590(17) 0.4452(7) 0.0840(17) Uani 1 1 d . . .
H25A H 0.7216 0.3199 0.5094 0.126 Uiso 1 1 calc R . .
H25B H 0.7097 0.2747 0.5322 0.126 Uiso 1 1 calc R . .
H25C H 0.6366 0.2969 0.3870 0.126 Uiso 1 1 calc R . .
C26 C 0.6233(4) 0.21581(16) 0.2495(7) 0.0755(15) Uani 1 1 d . . .
H26A H 0.5932 0.2400 0.2940 0.113 Uiso 1 1 calc R . .
H26B H 0.6432 0.1997 0.3533 0.113 Uiso 1 1 calc R . .
H26C H 0.5691 0.2026 0.1752 0.113 Uiso 1 1 calc R . .
C27 C 0.8735(4) 0.18989(15) -0.0706(6) 0.0638(13) Uani 1 1 d . . .
H27A H 0.9010 0.1651 -0.1118 0.096 Uiso 1 1 calc R . .
H27B H 0.9307 0.2036 -0.0053 0.096 Uiso 1 1 calc R . .
H27C H 0.8505 0.2050 -0.1762 0.096 Uiso 1 1 calc R . .
C28 C 0.6124(5) 0.08562(16) 0.1592(8) 0.0678(14) Uani 1 1 d . . .
C29 C 0.9116(6) 0.03769(19) 0.5463(9) 0.112(2) Uani 1 1 d . . .
H29A H 0.9540 0.0147 0.5202 0.168 Uiso 1 1 calc R . .
H29B H 0.8408 0.0303 0.5953 0.168 Uiso 1 1 calc R . .
H29C H 0.9500 0.0534 0.6359 0.168 Uiso 1 1 calc R . .
C30 C 1.0049(5) 0.0722(2) 0.2867(10) 0.113(2) Uani 1 1 d . . .
H30A H 0.9937 0.0861 0.1726 0.169 Uiso 1 1 calc R . .
H30B H 1.0475 0.0491 0.2628 0.169 Uiso 1 1 calc R . .
H30C H 1.0439 0.0885 0.3731 0.169 Uiso 1 1 calc R . .
O4 O 0.4081(5) 0.06186(17) 0.4517(7) 0.150(2) Uani 1 1 d . . .
H4A H 0.4108 0.0660 0.5681 0.180 Uiso 1 1 d R . .
C31 C 0.3555(11) 0.0319(4) 0.3973(15) 0.196(5) Uani 1 1 d D . .
H31A H 0.4122 0.0185 0.3267 0.235 Uiso 1 1 calc R . .
H31B H 0.3076 0.0433 0.3037 0.235 Uiso 1 1 calc R . .
C32 C 0.2900(13) -0.0001(4) 0.457(2) 0.284(9) Uani 1 1 d D . .
H32A H 0.2935 -0.0206 0.3666 0.426 Uiso 1 1 calc R . .
H32B H 0.2148 0.0082 0.4721 0.426 Uiso 1 1 calc R . .
H32C H 0.3176 -0.0095 0.5742 0.426 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
C1 C10 1.522(6) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O1 C3 1.444(5) . ?
O1 H1C 0.8501 . ?
C2 C3 1.509(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C28 1.268(6) . ?
O2 H2C 0.8200 . ?
O3 C28 1.199(6) . ?
C3 C4 1.512(6) . ?
C3 H3A 0.9800 . ?
C4 C24 1.531(7) . ?
C4 C23 1.547(7) . ?
C4 C5 1.548(6) . ?
C5 C6 1.533(6) . ?
C5 C10 1.570(5) . ?
C5 H5A 0.9800 . ?
C6 C7 1.500(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C26 1.521(6) . ?
C8 C9 1.562(5) . ?
C8 C14 1.596(6) . ?
C9 C11 1.520(6) . ?
C9 C10 1.568(6) . ?
C9 H9A 0.9800 . ?
C10 C25 1.549(6) . ?
C11 C12 1.492(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.542(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.343(6) . ?
C13 C14 1.530(6) . ?
C14 C15 1.537(6) . ?
C14 C27 1.542(6) . ?
C15 C16 1.513(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.540(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.523(6) . ?
C17 C22 1.524(7) . ?
C17 C28 1.529(7) . ?
C18 C19 1.549(7) . ?
C19 C20 1.481(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C30 1.495(8) . ?
C20 C21 1.528(7) . ?
C20 C29 1.530(8) . ?
C21 C22 1.530(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O4 C31 1.270(10) . ?
O4 H4A 0.8499 . ?
C31 C32 1.421(9) . ?
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
C10 C1 C2 113.4(4) . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 O1 H1C 119.1 . . ?
C3 C2 C1 111.1(4) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C28 O2 H2C 109.5 . . ?
O1 C3 C2 108.5(4) . . ?
O1 C3 C4 111.7(4) . . ?
C2 C3 C4 115.0(4) . . ?
O1 C3 H3A 107.1 . . ?
C2 C3 H3A 107.1 . . ?
C4 C3 H3A 107.1 . . ?
C3 C4 C24 110.6(4) . . ?
C3 C4 C23 108.0(4) . . ?
C24 C4 C23 107.2(4) . . ?
C3 C4 C5 107.1(4) . . ?
C24 C4 C5 114.8(4) . . ?
C23 C4 C5 109.0(4) . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 C10 109.8(4) . . ?
C4 C5 C10 117.2(4) . . ?
C6 C5 H5A 104.1 . . ?
C4 C5 H5A 104.1 . . ?
C10 C5 H5A 104.1 . . ?
C7 C6 C5 111.7(4) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 114.2(4) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C26 C8 C7 109.0(4) . . ?
C26 C8 C9 111.5(3) . . ?
C7 C8 C9 109.1(3) . . ?
C26 C8 C14 108.7(4) . . ?
C7 C8 C14 109.7(3) . . ?
C9 C8 C14 108.8(3) . . ?
C11 C9 C8 109.5(3) . . ?
C11 C9 C10 114.0(3) . . ?
C8 C9 C10 118.2(3) . . ?
C11 C9 H9A 104.5 . . ?
C8 C9 H9A 104.5 . . ?
C10 C9 H9A 104.5 . . ?
C1 C10 C25 109.5(4) . . ?
C1 C10 C9 107.8(3) . . ?
C25 C10 C9 112.8(4) . . ?
C1 C10 C5 107.0(3) . . ?
C25 C10 C5 113.4(4) . . ?
C9 C10 C5 106.0(3) . . ?
C12 C11 C9 110.8(4) . . ?
C12 C11 H11A 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 115.0(4) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C18 C13 C14 124.6(4) . . ?
C18 C13 C12 124.1(4) . . ?
C14 C13 C12 111.2(4) . . ?
C13 C14 C15 109.9(4) . . ?
C13 C14 C27 107.5(3) . . ?
C15 C14 C27 106.8(3) . . ?
C13 C14 C8 110.5(3) . . ?
C15 C14 C8 110.6(3) . . ?
C27 C14 C8 111.4(4) . . ?
C16 C15 C14 112.0(4) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 110.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 109.8(4) . . ?
C18 C17 C28 113.5(4) . . ?
C22 C17 C28 107.0(4) . . ?
C18 C17 C16 111.5(4) . . ?
C22 C17 C16 107.4(4) . . ?
C28 C17 C16 107.3(4) . . ?
C13 C18 C17 122.6(4) . . ?
C13 C18 C19 125.1(4) . . ?
C17 C18 C19 112.2(4) . . ?
C20 C19 C18 115.1(4) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C30 112.2(5) . . ?
C19 C20 C21 106.8(5) . . ?
C30 C20 C21 112.1(5) . . ?
C19 C20 C29 107.3(5) . . ?
C30 C20 C29 110.3(5) . . ?
C21 C20 C29 107.9(5) . . ?
C20 C21 C22 112.0(4) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C17 C22 C21 115.5(4) . . ?
C17 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C17 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O2 121.9(5) . . ?
O3 C28 C17 122.4(5) . . ?
O2 C28 C17 115.8(5) . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O4 H4A 117.2 . . ?
O4 C31 C32 144.1(11) . . ?
O4 C31 H31A 100.9 . . ?
C32 C31 H31A 100.9 . . ?
O4 C31 H31B 100.9 . . ?
C32 C31 H31B 100.9 . . ?
H31A C31 H31B 104.4 . . ?
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
C10 C1 C2 C3 -56.6(6) . . . . ?
C1 C2 C3 O1 -177.7(4) . . . . ?
C1 C2 C3 C4 56.5(6) . . . . ?
O1 C3 C4 C24 -50.8(5) . . . . ?
C2 C3 C4 C24 73.3(5) . . . . ?
O1 C3 C4 C23 66.3(5) . . . . ?
C2 C3 C4 C23 -169.6(4) . . . . ?
O1 C3 C4 C5 -176.6(4) . . . . ?
C2 C3 C4 C5 -52.4(5) . . . . ?
C3 C4 C5 C6 -175.7(4) . . . . ?
C24 C4 C5 C6 61.1(5) . . . . ?
C23 C4 C5 C6 -59.2(5) . . . . ?
C3 C4 C5 C10 52.1(5) . . . . ?
C24 C4 C5 C10 -71.1(5) . . . . ?
C23 C4 C5 C10 168.6(4) . . . . ?
C4 C5 C6 C7 161.1(4) . . . . ?
C10 C5 C6 C7 -63.3(5) . . . . ?
C5 C6 C7 C8 58.2(5) . . . . ?
C6 C7 C8 C26 74.7(5) . . . . ?
C6 C7 C8 C9 -47.3(5) . . . . ?
C6 C7 C8 C14 -166.5(4) . . . . ?
C26 C8 C9 C11 59.3(5) . . . . ?
C7 C8 C9 C11 179.8(4) . . . . ?
C14 C8 C9 C11 -60.5(4) . . . . ?
C26 C8 C9 C10 -73.5(5) . . . . ?
C7 C8 C9 C10 46.9(5) . . . . ?
C14 C8 C9 C10 166.6(3) . . . . ?
C2 C1 C10 C25 -70.4(5) . . . . ?
C2 C1 C10 C9 166.5(4) . . . . ?
C2 C1 C10 C5 52.9(5) . . . . ?
C11 C9 C10 C1 62.7(5) . . . . ?
C8 C9 C10 C1 -166.5(3) . . . . ?
C11 C9 C10 C25 -58.4(5) . . . . ?
C8 C9 C10 C25 72.5(5) . . . . ?
C11 C9 C10 C5 176.9(4) . . . . ?
C8 C9 C10 C5 -52.2(4) . . . . ?
C6 C5 C10 C1 172.1(4) . . . . ?
C4 C5 C10 C1 -53.0(5) . . . . ?
C6 C5 C10 C25 -66.9(5) . . . . ?
C4 C5 C10 C25 68.0(5) . . . . ?
C6 C5 C10 C9 57.3(4) . . . . ?
C4 C5 C10 C9 -167.8(4) . . . . ?
C8 C9 C11 C12 59.3(5) . . . . ?
C10 C9 C11 C12 -165.7(4) . . . . ?
C9 C11 C12 C13 -55.1(6) . . . . ?
C11 C12 C13 C18 -133.5(5) . . . . ?
C11 C12 C13 C14 51.5(5) . . . . ?
C18 C13 C14 C15 11.1(6) . . . . ?
C12 C13 C14 C15 -173.9(4) . . . . ?
C18 C13 C14 C27 -104.8(5) . . . . ?
C12 C13 C14 C27 70.2(5) . . . . ?
C18 C13 C14 C8 133.5(4) . . . . ?
C12 C13 C14 C8 -51.5(5) . . . . ?
C26 C8 C14 C13 -64.3(4) . . . . ?
C7 C8 C14 C13 176.6(4) . . . . ?
C9 C8 C14 C13 57.3(4) . . . . ?
C26 C8 C14 C15 57.7(4) . . . . ?
C7 C8 C14 C15 -61.4(4) . . . . ?
C9 C8 C14 C15 179.3(3) . . . . ?
C26 C8 C14 C27 176.2(4) . . . . ?
C7 C8 C14 C27 57.2(4) . . . . ?
C9 C8 C14 C27 -62.1(4) . . . . ?
C13 C14 C15 C16 -44.6(5) . . . . ?
C27 C14 C15 C16 71.7(5) . . . . ?
C8 C14 C15 C16 -167.0(4) . . . . ?
C14 C15 C16 C17 63.3(5) . . . . ?
C15 C16 C17 C18 -44.9(5) . . . . ?
C15 C16 C17 C22 -165.3(4) . . . . ?
C15 C16 C17 C28 79.9(5) . . . . ?
C14 C13 C18 C17 5.1(7) . . . . ?
C12 C13 C18 C17 -169.2(4) . . . . ?
C14 C13 C18 C19 -177.5(4) . . . . ?
C12 C13 C18 C19 8.1(8) . . . . ?
C22 C17 C18 C13 131.0(5) . . . . ?
C28 C17 C18 C13 -109.3(5) . . . . ?
C16 C17 C18 C13 12.0(6) . . . . ?
C22 C17 C18 C19 -46.7(5) . . . . ?
C28 C17 C18 C19 73.1(5) . . . . ?
C16 C17 C18 C19 -165.6(4) . . . . ?
C13 C18 C19 C20 -121.7(5) . . . . ?
C17 C18 C19 C20 55.9(6) . . . . ?
C18 C19 C20 C30 64.9(7) . . . . ?
C18 C19 C20 C21 -58.3(6) . . . . ?
C18 C19 C20 C29 -173.7(5) . . . . ?
C19 C20 C21 C22 56.1(6) . . . . ?
C30 C20 C21 C22 -67.2(6) . . . . ?
C29 C20 C21 C22 171.2(5) . . . . ?
C18 C17 C22 C21 48.1(6) . . . . ?
C28 C17 C22 C21 -75.5(5) . . . . ?
C16 C17 C22 C21 169.6(4) . . . . ?
C20 C21 C22 C17 -54.4(6) . . . . ?
C18 C17 C28 O3 176.9(5) . . . . ?
C22 C17 C28 O3 -61.8(7) . . . . ?
C16 C17 C28 O3 53.3(6) . . . . ?
C18 C17 C28 O2 -3.5(7) . . . . ?
C22 C17 C28 O2 117.8(6) . . . . ?
C16 C17 C28 O2 -127.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.046
