# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2008

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
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data_frank29
_database_code_depnum_ccdc_archive 'CCDC 697683'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H46 O2'
_chemical_formula_sum            'C27 H46 O2'
_chemical_formula_weight         402.64
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'


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

_cell_length_a                   34.899(7)
_cell_length_b                   9.3865(19)
_cell_length_c                   7.5000(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2456.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    331
_cell_measurement_theta_min      4.055
_cell_measurement_theta_max      15.368

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  KappaCCD
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35264
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.40
_reflns_number_total             2611
_reflns_number_gt                1947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0640P)^2^+0.3268P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_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   10(10)
_refine_ls_number_reflns         2611
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
O27 O 0.49652(6) 0.1564(2) 0.6056(4) 0.0709(8) Uani 1 1 d . . .
H27 H 0.5049 0.2268 0.6595 0.106 Uiso 1 1 d R . .
O31 O 0.02457(5) 0.1044(2) 0.2332(4) 0.0695(8) Uani 1 1 d . . .
H31 H 0.0139 0.0351 0.1867 0.104 Uiso 1 1 d R . .
C1 C 0.12114(8) 0.1306(4) 0.0090(4) 0.0561(9) Uani 1 1 d . . .
H1A H 0.1281 0.0296 0.0159 0.067 Uiso 1 1 calc R . .
H1B H 0.1286 0.1655 -0.1091 0.067 Uiso 1 1 calc R . .
C2 C 0.07731(8) 0.1448(4) 0.0293(5) 0.0617(10) Uani 1 1 d . . .
H2A H 0.0698 0.2447 0.0150 0.074 Uiso 1 1 calc R . .
H2B H 0.0645 0.0890 -0.0636 0.074 Uiso 1 1 calc R . .
C3 C 0.06513(8) 0.0923(3) 0.2100(5) 0.0519(9) Uani 1 1 d . . .
H3 H 0.0722 -0.0095 0.2199 0.062 Uiso 1 1 calc R . .
C4 C 0.08538(8) 0.1729(4) 0.3554(5) 0.0550(9) Uani 1 1 d . . .
H4A H 0.0781 0.1329 0.4713 0.066 Uiso 1 1 calc R . .
H4B H 0.0771 0.2727 0.3528 0.066 Uiso 1 1 calc R . .
C5 C 0.12881(8) 0.1663(3) 0.3358(4) 0.0448(8) Uani 1 1 d . . .
H5 H 0.1362 0.0650 0.3501 0.054 Uiso 1 1 calc R . .
C6 C 0.14893(9) 0.2484(5) 0.4845(4) 0.0657(10) Uani 1 1 d . . .
H6A H 0.1404 0.3478 0.4829 0.079 Uiso 1 1 calc R . .
H6B H 0.1419 0.2073 0.6001 0.079 Uiso 1 1 calc R . .
C7 C 0.19161(8) 0.2433(4) 0.4632(4) 0.0505(8) Uani 1 1 d . . .
H7 H 0.2070 0.2662 0.5619 0.061 Uiso 1 1 calc R . .
C8 C 0.20867(8) 0.2075(3) 0.3106(4) 0.0358(7) Uani 1 1 d . . .
C9 C 0.18688(7) 0.1712(3) 0.1421(4) 0.0386(6) Uani 1 1 d . . .
H9 H 0.1873 0.0660 0.1337 0.046 Uiso 1 1 calc R . .
C10 C 0.14365(8) 0.2135(3) 0.1522(4) 0.0407(7) Uani 1 1 d . . .
C11 C 0.20717(8) 0.2251(4) -0.0264(4) 0.0518(9) Uani 1 1 d . . .
H11A H 0.2022 0.3274 -0.0385 0.062 Uiso 1 1 calc R . .
H11B H 0.1958 0.1776 -0.1301 0.062 Uiso 1 1 calc R . .
C12 C 0.25066(8) 0.2011(3) -0.0306(4) 0.0440(8) Uani 1 1 d . . .
H12A H 0.2558 0.0988 -0.0413 0.053 Uiso 1 1 calc R . .
H12B H 0.2614 0.2482 -0.1360 0.053 Uiso 1 1 calc R . .
C13 C 0.27061(7) 0.2583(3) 0.1363(4) 0.0322(6) Uani 1 1 d . . .
C14 C 0.25115(7) 0.1847(3) 0.2963(3) 0.0325(6) Uani 1 1 d . . .
H14 H 0.2544 0.0813 0.2753 0.039 Uiso 1 1 calc R . .
C15 C 0.27689(8) 0.2192(3) 0.4540(4) 0.0419(7) Uani 1 1 d . . .
H15A H 0.2751 0.1454 0.5460 0.050 Uiso 1 1 calc R . .
H15B H 0.2702 0.3114 0.5065 0.050 Uiso 1 1 calc R . .
C16 C 0.31717(8) 0.2232(4) 0.3718(4) 0.0476(8) Uani 1 1 d . . .
H16A H 0.3326 0.1436 0.4167 0.057 Uiso 1 1 calc R . .
H16B H 0.3301 0.3125 0.4033 0.057 Uiso 1 1 calc R . .
C17 C 0.31262(7) 0.2119(3) 0.1665(3) 0.0351(6) Uani 1 1 d . . .
H17 H 0.3140 0.1093 0.1365 0.042 Uiso 1 1 calc R . .
C18 C 0.26690(8) 0.4208(3) 0.1472(4) 0.0445(7) Uani 1 1 d . . .
H18A H 0.2821 0.4560 0.2462 0.067 Uiso 1 1 calc R . .
H18B H 0.2402 0.4463 0.1652 0.067 Uiso 1 1 calc R . .
H18C H 0.2760 0.4631 0.0371 0.067 Uiso 1 1 calc R . .
C19 C 0.13850(9) 0.3740(3) 0.1275(6) 0.0665(10) Uani 1 1 d . . .
H19A H 0.1577 0.4243 0.1968 0.100 Uiso 1 1 calc R . .
H19B H 0.1131 0.4017 0.1676 0.100 Uiso 1 1 calc R . .
H19C H 0.1414 0.3980 0.0024 0.100 Uiso 1 1 calc R . .
C20 C 0.34542(7) 0.2850(3) 0.0651(4) 0.0413(7) Uani 1 1 d . . .
H20 H 0.3453 0.3870 0.0990 0.050 Uiso 1 1 calc R . .
C21 C 0.34071(8) 0.2770(4) -0.1375(4) 0.0530(8) Uani 1 1 d . . .
H21A H 0.3639 0.3112 -0.1947 0.080 Uiso 1 1 calc R . .
H21B H 0.3192 0.3356 -0.1738 0.080 Uiso 1 1 calc R . .
H21C H 0.3361 0.1790 -0.1725 0.080 Uiso 1 1 calc R . .
C22 C 0.38392(7) 0.2228(3) 0.1217(4) 0.0476(7) Uani 1 1 d . . .
H22A H 0.3864 0.1279 0.0685 0.057 Uiso 1 1 calc R . .
H22B H 0.3837 0.2106 0.2514 0.057 Uiso 1 1 calc R . .
C23 C 0.41937(8) 0.3094(4) 0.0719(5) 0.0651(10) Uani 1 1 d . . .
H23A H 0.4157 0.4081 0.1109 0.078 Uiso 1 1 calc R . .
H23B H 0.4220 0.3100 -0.0582 0.078 Uiso 1 1 calc R . .
C24 C 0.45631(8) 0.2521(4) 0.1540(5) 0.0650(10) Uani 1 1 d . . .
H24A H 0.4777 0.3117 0.1135 0.078 Uiso 1 1 calc R . .
H24B H 0.4607 0.1557 0.1083 0.078 Uiso 1 1 calc R . .
C25 C 0.45707(8) 0.2466(3) 0.3580(5) 0.0513(8) Uani 1 1 d . . .
H25 H 0.4366 0.1804 0.3969 0.062 Uiso 1 1 calc R . .
C26 C 0.49512(9) 0.1858(4) 0.4208(5) 0.0643(10) Uani 1 1 d . . .
H26A H 0.5003 0.0976 0.3551 0.077 Uiso 1 1 calc R . .
H26B H 0.5155 0.2536 0.3915 0.077 Uiso 1 1 calc R . .
C27 C 0.44944(11) 0.3901(4) 0.4455(6) 0.0827(12) Uani 1 1 d . . .
H27A H 0.4689 0.4576 0.4087 0.124 Uiso 1 1 calc R . .
H27B H 0.4501 0.3794 0.5741 0.124 Uiso 1 1 calc R . .
H27C H 0.4244 0.4247 0.4093 0.124 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O27 0.0676(15) 0.0556(14) 0.090(2) 0.0121(15) -0.0309(14) -0.0169(12)
O31 0.0400(11) 0.0620(15) 0.106(2) -0.0232(15) 0.0153(13) -0.0021(10)
C1 0.0488(18) 0.074(3) 0.0457(19) -0.0061(18) -0.0005(15) -0.0074(16)
C2 0.0432(17) 0.072(2) 0.070(3) -0.011(2) -0.0030(17) -0.0048(17)
C3 0.0415(16) 0.0410(18) 0.073(2) -0.0080(18) 0.0111(16) 0.0004(14)
C4 0.0475(17) 0.055(2) 0.062(2) -0.001(2) 0.0130(17) 0.0035(15)
C5 0.0457(16) 0.0430(17) 0.0457(19) 0.0009(15) 0.0075(14) 0.0026(13)
C6 0.058(2) 0.096(3) 0.0436(19) -0.015(2) 0.0119(15) -0.002(2)
C7 0.0521(17) 0.068(2) 0.0311(15) -0.0137(17) 0.0031(13) -0.0047(17)
C8 0.0471(16) 0.0303(15) 0.0299(15) 0.0025(13) 0.0016(12) -0.0024(12)
C9 0.0445(15) 0.0389(15) 0.0323(15) 0.0005(14) 0.0024(13) -0.0025(12)
C10 0.0434(15) 0.0384(16) 0.0404(18) 0.0035(15) 0.0011(13) -0.0015(13)
C11 0.0433(16) 0.080(2) 0.0324(16) 0.0041(18) -0.0048(13) -0.0129(17)
C12 0.0453(16) 0.056(2) 0.0304(15) -0.0020(15) 0.0033(13) -0.0120(15)
C13 0.0436(14) 0.0234(13) 0.0294(13) 0.0015(13) -0.0026(12) -0.0048(11)
C14 0.0487(16) 0.0238(14) 0.0249(13) 0.0019(11) 0.0002(12) -0.0003(12)
C15 0.0520(17) 0.0438(17) 0.0299(15) 0.0032(14) -0.0022(13) 0.0043(14)
C16 0.0496(17) 0.0553(19) 0.0380(16) 0.0075(17) -0.0088(14) 0.0047(15)
C17 0.0442(15) 0.0247(13) 0.0363(16) 0.0010(13) -0.0003(12) 0.0003(11)
C18 0.0512(17) 0.0307(15) 0.0517(18) 0.0081(15) -0.0038(15) 0.0000(12)
C19 0.059(2) 0.046(2) 0.094(3) 0.022(2) -0.002(2) 0.0033(15)
C20 0.0436(16) 0.0376(16) 0.0426(17) 0.0025(15) -0.0029(13) -0.0035(13)
C21 0.0497(17) 0.063(2) 0.0464(18) 0.0140(19) 0.0027(15) -0.0041(15)
C22 0.0416(15) 0.0506(18) 0.0506(17) -0.0008(18) -0.0036(15) -0.0046(14)
C23 0.0469(18) 0.091(3) 0.057(2) 0.014(2) -0.0023(15) -0.0126(18)
C24 0.0416(17) 0.085(3) 0.069(2) 0.000(2) 0.0033(16) -0.0087(17)
C25 0.0351(15) 0.0524(19) 0.066(2) 0.0011(18) -0.0007(15) -0.0029(13)
C26 0.0495(19) 0.058(2) 0.085(3) -0.008(2) -0.0110(19) -0.0003(16)
C27 0.087(3) 0.074(3) 0.087(3) -0.010(3) -0.009(2) 0.022(2)

_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
O27 C26 1.414(4) . ?
O27 H27 0.8283 . ?
O31 C3 1.430(3) . ?
O31 H31 0.8268 . ?
C1 C10 1.542(4) . ?
C1 C2 1.543(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.503(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.504(4) . ?
C3 H3 0.9900 . ?
C4 C5 1.524(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.527(4) . ?
C5 C10 1.537(4) . ?
C5 H5 0.9900 . ?
C6 C7 1.499(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.333(4) . ?
C7 H7 0.9400 . ?
C8 C14 1.502(4) . ?
C8 C9 1.514(4) . ?
C9 C11 1.534(4) . ?
C9 C10 1.562(4) . ?
C9 H9 0.9900 . ?
C10 C19 1.529(4) . ?
C11 C12 1.535(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.530(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C18 1.533(3) . ?
C13 C14 1.543(3) . ?
C13 C17 1.546(3) . ?
C14 C15 1.520(4) . ?
C14 H14 0.9900 . ?
C15 C16 1.535(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.552(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C20 1.536(4) . ?
C17 H17 0.9900 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C22 1.526(4) . ?
C20 C21 1.530(4) . ?
C20 H20 0.9900 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.527(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.531(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.520(4) . ?
C25 C27 1.521(5) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?

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
C26 O27 H27 109.6 . . ?
C3 O31 H31 109.4 . . ?
C10 C1 C2 113.1(3) . . ?
C10 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 110.0(3) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O31 C3 C2 111.3(3) . . ?
O31 C3 C4 109.7(3) . . ?
C2 C3 C4 110.9(3) . . ?
O31 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 H3 108.3 . . ?
C3 C4 C5 112.1(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 111.5(3) . . ?
C4 C5 C10 114.2(3) . . ?
C6 C5 C10 110.7(2) . . ?
C4 C5 H5 106.6 . . ?
C6 C5 H5 106.6 . . ?
C10 C5 H5 106.6 . . ?
C7 C6 C5 111.3(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C14 122.5(2) . . ?
C7 C8 C9 123.3(2) . . ?
C14 C8 C9 113.8(2) . . ?
C8 C9 C11 112.4(2) . . ?
C8 C9 C10 112.8(2) . . ?
C11 C9 C10 113.7(2) . . ?
C8 C9 H9 105.7 . . ?
C11 C9 H9 105.7 . . ?
C10 C9 H9 105.7 . . ?
C19 C10 C5 110.7(3) . . ?
C19 C10 C1 110.7(3) . . ?
C5 C10 C1 107.9(2) . . ?
C19 C10 C9 111.0(2) . . ?
C5 C10 C9 107.2(2) . . ?
C1 C10 C9 109.3(2) . . ?
C9 C11 C12 115.1(2) . . ?
C9 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C9 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 112.4(2) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C18 110.8(2) . . ?
C12 C13 C14 106.18(19) . . ?
C18 C13 C14 111.5(2) . . ?
C12 C13 C17 116.9(2) . . ?
C18 C13 C17 110.6(2) . . ?
C14 C13 C17 100.2(2) . . ?
C8 C14 C15 119.8(2) . . ?
C8 C14 C13 115.2(2) . . ?
C15 C14 C13 104.5(2) . . ?
C8 C14 H14 105.4 . . ?
C15 C14 H14 105.4 . . ?
C13 C14 H14 105.4 . . ?
C14 C15 C16 103.5(2) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 107.6(2) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C20 C17 C13 120.5(2) . . ?
C20 C17 C16 112.6(2) . . ?
C13 C17 C16 102.9(2) . . ?
C20 C17 H17 106.7 . . ?
C13 C17 H17 106.7 . . ?
C16 C17 H17 106.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.6(3) . . ?
C22 C20 C17 110.3(2) . . ?
C21 C20 C17 112.9(2) . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C17 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 116.2(3) . . ?
C20 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C20 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 113.4(3) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 115.5(3) . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C27 110.6(3) . . ?
C26 C25 C24 109.7(3) . . ?
C27 C25 C24 113.4(3) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C24 C25 H25 107.6 . . ?
O27 C26 C25 114.0(3) . . ?
O27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
O27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 -58.4(4) . . . . ?
C1 C2 C3 O31 179.9(3) . . . . ?
C1 C2 C3 C4 57.5(4) . . . . ?
O31 C3 C4 C5 -178.9(3) . . . . ?
C2 C3 C4 C5 -55.6(4) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C3 C4 C5 C10 53.6(4) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C10 C5 C6 C7 -50.9(4) . . . . ?
C5 C6 C7 C8 17.5(5) . . . . ?
C6 C7 C8 C14 -172.1(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C11 143.5(3) . . . . ?
C14 C8 C9 C11 -42.7(3) . . . . ?
C7 C8 C9 C10 13.3(4) . . . . ?
C14 C8 C9 C10 -172.9(2) . . . . ?
C4 C5 C10 C19 70.1(3) . . . . ?
C6 C5 C10 C19 -56.7(3) . . . . ?
C4 C5 C10 C1 -51.1(3) . . . . ?
C6 C5 C10 C1 -178.0(3) . . . . ?
C4 C5 C10 C9 -168.7(2) . . . . ?
C6 C5 C10 C9 64.5(3) . . . . ?
C2 C1 C10 C19 -67.6(4) . . . . ?
C2 C1 C10 C5 53.7(4) . . . . ?
C2 C1 C10 C9 169.9(3) . . . . ?
C8 C9 C10 C19 76.5(3) . . . . ?
C11 C9 C10 C19 -53.0(4) . . . . ?
C8 C9 C10 C5 -44.5(3) . . . . ?
C11 C9 C10 C5 -174.0(3) . . . . ?
C8 C9 C10 C1 -161.1(2) . . . . ?
C11 C9 C10 C1 69.3(3) . . . . ?
C8 C9 C11 C12 43.3(4) . . . . ?
C10 C9 C11 C12 173.0(3) . . . . ?
C9 C11 C12 C13 -52.4(4) . . . . ?
C11 C12 C13 C18 -64.9(3) . . . . ?
C11 C12 C13 C14 56.4(3) . . . . ?
C11 C12 C13 C17 167.1(2) . . . . ?
C7 C8 C14 C15 -7.2(4) . . . . ?
C9 C8 C14 C15 178.9(2) . . . . ?
C7 C8 C14 C13 -133.3(3) . . . . ?
C9 C8 C14 C13 52.9(3) . . . . ?
C12 C13 C14 C8 -58.1(3) . . . . ?
C18 C13 C14 C8 62.7(3) . . . . ?
C17 C13 C14 C8 179.9(2) . . . . ?
C12 C13 C14 C15 168.3(2) . . . . ?
C18 C13 C14 C15 -70.9(3) . . . . ?
C17 C13 C14 C15 46.3(2) . . . . ?
C8 C14 C15 C16 -164.4(2) . . . . ?
C13 C14 C15 C16 -33.5(3) . . . . ?
C14 C15 C16 C17 7.7(3) . . . . ?
C12 C13 C17 C20 79.6(3) . . . . ?
C18 C13 C17 C20 -48.5(3) . . . . ?
C14 C13 C17 C20 -166.3(2) . . . . ?
C12 C13 C17 C16 -154.0(2) . . . . ?
C18 C13 C17 C16 77.9(3) . . . . ?
C14 C13 C17 C16 -39.9(3) . . . . ?
C15 C16 C17 C20 151.8(2) . . . . ?
C15 C16 C17 C13 20.5(3) . . . . ?
C13 C17 C20 C22 178.6(2) . . . . ?
C16 C17 C20 C22 56.8(3) . . . . ?
C13 C17 C20 C21 -57.1(4) . . . . ?
C16 C17 C20 C21 -178.8(3) . . . . ?
C21 C20 C22 C23 70.2(4) . . . . ?
C17 C20 C22 C23 -164.2(3) . . . . ?
C20 C22 C23 C24 172.1(3) . . . . ?
C22 C23 C24 C25 -59.6(5) . . . . ?
C23 C24 C25 C26 179.2(3) . . . . ?
C23 C24 C25 C27 -56.5(4) . . . . ?
C27 C25 C26 O27 63.1(4) . . . . ?
C24 C25 C26 O27 -171.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.030