# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_cd212568

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H14 F6 O3'
_chemical_formula_weight         500.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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)/n

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

_cell_length_a                   10.0834(8)
_cell_length_b                   13.2013(11)
_cell_length_c                   17.3962(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.352(2)
_cell_angle_gamma                90.00
_cell_volume                     2296.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2867
_cell_measurement_theta_min      4.722
_cell_measurement_theta_max      43.256

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.16372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  '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            13156
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4264
_reflns_number_gt                2895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0683P)^2^+0.1254P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4264
_refine_ls_number_parameters     380
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006

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 0.03965(14) 0.70866(11) 0.07525(8) 0.0831(4) Uani 1 1 d . . .
O2 O 0.18726(13) 0.63375(9) 0.16376(7) 0.0693(4) Uani 1 1 d . . .
O3 O 0.03135(11) 0.54166(9) 0.09304(7) 0.0646(3) Uani 1 1 d . . .
F1 F -0.3330(12) 0.1529(11) 0.1962(5) 0.199(6) Uani 0.50 1 d P A 1
F2 F -0.3628(11) 0.2528(7) 0.2830(10) 0.212(6) Uani 0.50 1 d P A 1
F3 F -0.2272(8) 0.1405(8) 0.3079(5) 0.149(3) Uani 0.50 1 d P A 1
F4 F 0.1700(15) 0.4508(15) 0.5448(4) 0.191(4) Uani 0.50 1 d P B 1
F5 F 0.281(2) 0.5894(9) 0.5551(7) 0.191(8) Uani 0.50 1 d P B 1
F6 F 0.3788(8) 0.4588(12) 0.5518(4) 0.175(3) Uani 0.55 1 d P B 1
F1' F -0.2261(6) 0.0984(4) 0.2504(8) 0.158(2) Uani 0.50 1 d P A 2
F2' F -0.2968(12) 0.2144(11) 0.3171(4) 0.197(6) Uani 0.50 1 d P A 2
F3' F -0.3684(6) 0.1968(8) 0.2071(5) 0.140(4) Uani 0.50 1 d P A 2
F4' F 0.285(2) 0.4115(6) 0.5470(3) 0.187(5) Uani 0.50 1 d P B 2
F5' F 0.1463(10) 0.5286(12) 0.5490(4) 0.159(3) Uani 0.50 1 d P B 2
F6' F 0.3377(15) 0.5646(14) 0.5578(7) 0.172(7) Uani 0.45 1 d P B 2
C1 C 0.08272(19) 0.63406(15) 0.10755(12) 0.0650(5) Uani 1 1 d . . .
C2 C 0.22083(16) 0.53189(13) 0.18975(10) 0.0597(5) Uani 1 1 d . . .
C3 C 0.11242(16) 0.46555(13) 0.13705(10) 0.0568(4) Uani 1 1 d . . .
C4 C 0.22744(16) 0.42681(13) 0.09703(10) 0.0591(4) Uani 1 1 d . . .
C5 C 0.32229(17) 0.48231(14) 0.14456(11) 0.0637(5) Uani 1 1 d . . .
C6 C 0.45522(18) 0.47920(17) 0.13823(12) 0.0742(6) Uani 1 1 d . . .
H6 H 0.5171 0.5173 0.1704 0.089 Uiso 1 1 calc R . .
C7 C 0.49416(19) 0.41514(17) 0.08028(12) 0.0742(6) Uani 1 1 d . . .
C8 C 0.3963(2) 0.35861(15) 0.03082(11) 0.0698(5) Uani 1 1 d . . .
C9 C 0.25913(19) 0.36577(14) 0.03952(11) 0.0655(5) Uani 1 1 d . . .
H9 H 0.1941 0.3304 0.0075 0.079 Uiso 1 1 calc R . .
C10 C 0.6305(2) 0.4053(2) 0.06932(14) 0.0988(8) Uani 1 1 d U . .
H10 H 0.6951 0.4428 0.1000 0.119 Uiso 1 1 calc R . .
C11 C 0.6678(3) 0.3422(3) 0.01476(18) 0.1132(9) Uani 1 1 d U . .
H11 H 0.7578 0.3357 0.0091 0.136 Uiso 1 1 calc R . .
C12 C 0.5736(3) 0.2870(2) -0.03273(17) 0.1087(8) Uani 1 1 d U . .
H12 H 0.6013 0.2442 -0.0700 0.130 Uiso 1 1 calc R . .
C13 C 0.4411(3) 0.29456(18) -0.02583(13) 0.0923(7) Uani 1 1 d U . .
H13 H 0.3794 0.2573 -0.0586 0.111 Uiso 1 1 calc R . .
C14 C 0.02140(16) 0.39377(13) 0.17189(10) 0.0561(4) Uani 1 1 d . . .
C15 C 0.0195(2) 0.29271(14) 0.15422(13) 0.0782(6) Uani 1 1 d . . .
H15 H 0.0798 0.2666 0.1231 0.094 Uiso 1 1 calc R . .
C16 C -0.0720(2) 0.22948(16) 0.18263(13) 0.0876(7) Uani 1 1 d . . .
H16 H -0.0732 0.1609 0.1704 0.105 Uiso 1 1 calc R . .
C17 C -0.16034(19) 0.26676(16) 0.22825(11) 0.0706(5) Uani 1 1 d . A .
C18 C -0.15570(19) 0.36679(16) 0.24862(12) 0.0746(5) Uani 1 1 d . . .
H18 H -0.2135 0.3920 0.2816 0.090 Uiso 1 1 calc R . .
C19 C -0.06536(18) 0.42976(15) 0.22023(12) 0.0707(5) Uani 1 1 d . . .
H19 H -0.0628 0.4979 0.2339 0.085 Uiso 1 1 calc R . .
C20 C -0.2670(3) 0.1991(2) 0.25185(17) 0.0964(8) Uani 1 1 d . . .
C21 C 0.23480(17) 0.52649(13) 0.27624(10) 0.0597(4) Uani 1 1 d . . .
C22 C 0.1772(2) 0.59804(15) 0.31911(12) 0.0753(6) Uani 1 1 d . . .
H22 H 0.1317 0.6526 0.2943 0.090 Uiso 1 1 calc R . .
C23 C 0.1865(2) 0.58948(17) 0.39825(13) 0.0861(6) Uani 1 1 d . . .
H23 H 0.1471 0.6382 0.4266 0.103 Uiso 1 1 calc R . .
C24 C 0.2532(2) 0.50976(16) 0.43573(12) 0.0793(6) Uani 1 1 d . B .
C25 C 0.3109(2) 0.43785(17) 0.39376(13) 0.0835(6) Uani 1 1 d . . .
H25 H 0.3562 0.3834 0.4189 0.100 Uiso 1 1 calc R . .
C26 C 0.3016(2) 0.44635(15) 0.31459(12) 0.0754(6) Uani 1 1 d . . .
H26 H 0.3410 0.3974 0.2864 0.091 Uiso 1 1 calc R . .
C27 C 0.2618(4) 0.5018(3) 0.52180(16) 0.1136(9) Uani 1 1 d . . .

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
O1 0.0837(10) 0.0638(9) 0.1027(11) 0.0208(7) 0.0147(8) 0.0035(7)
O2 0.0717(8) 0.0529(8) 0.0821(9) 0.0057(6) 0.0051(7) -0.0117(6)
O3 0.0550(7) 0.0587(8) 0.0790(8) 0.0052(6) 0.0042(6) -0.0011(6)
F1 0.221(11) 0.272(11) 0.115(5) -0.070(7) 0.064(6) -0.198(10)
F2 0.169(7) 0.137(4) 0.370(16) -0.002(8) 0.192(10) -0.035(5)
F3 0.149(5) 0.158(7) 0.132(5) 0.077(5) -0.010(4) -0.060(5)
F4 0.225(11) 0.251(12) 0.104(3) 0.021(8) 0.053(6) -0.085(10)
F5 0.35(2) 0.130(5) 0.081(3) -0.020(3) 0.000(8) 0.051(10)
F6 0.194(6) 0.228(9) 0.093(3) 0.040(5) -0.014(3) 0.045(6)
F1' 0.107(3) 0.102(4) 0.263(7) 0.075(4) 0.015(5) -0.035(2)
F2' 0.241(14) 0.256(16) 0.112(4) -0.004(6) 0.087(6) -0.130(11)
F3' 0.0530(19) 0.193(7) 0.165(8) 0.074(6) -0.018(3) -0.043(3)
F4' 0.340(15) 0.130(5) 0.088(3) 0.025(3) 0.021(8) 0.057(8)
F5' 0.175(6) 0.213(8) 0.097(3) 0.015(5) 0.051(3) 0.030(8)
F6' 0.173(7) 0.228(19) 0.103(4) -0.050(9) -0.031(4) -0.043(9)
C1 0.0590(11) 0.0585(12) 0.0794(13) 0.0074(9) 0.0162(10) -0.0028(9)
C2 0.0536(10) 0.0508(10) 0.0751(12) 0.0012(8) 0.0099(8) -0.0066(8)
C3 0.0487(9) 0.0527(10) 0.0692(11) 0.0016(8) 0.0081(8) -0.0003(8)
C4 0.0504(9) 0.0580(10) 0.0702(11) 0.0027(8) 0.0126(8) -0.0014(8)
C5 0.0530(10) 0.0663(11) 0.0725(12) 0.0055(9) 0.0105(8) -0.0046(9)
C6 0.0510(10) 0.0941(15) 0.0764(13) 0.0160(11) 0.0040(9) -0.0069(10)
C7 0.0556(11) 0.0947(15) 0.0747(13) 0.0350(11) 0.0172(10) 0.0134(10)
C8 0.0698(12) 0.0728(13) 0.0713(12) 0.0237(9) 0.0262(10) 0.0155(10)
C9 0.0642(11) 0.0633(11) 0.0706(12) 0.0057(9) 0.0147(9) 0.0014(9)
C10 0.0630(12) 0.146(2) 0.0918(16) 0.0529(15) 0.0247(11) 0.0263(13)
C11 0.0841(16) 0.156(2) 0.1084(19) 0.0615(17) 0.0465(14) 0.0493(16)
C12 0.1139(19) 0.123(2) 0.1016(17) 0.0396(14) 0.0603(15) 0.0487(16)
C13 0.1087(17) 0.0899(15) 0.0867(14) 0.0219(11) 0.0457(13) 0.0251(13)
C14 0.0461(9) 0.0532(10) 0.0688(11) -0.0019(8) 0.0067(8) -0.0025(7)
C15 0.0806(13) 0.0587(12) 0.1010(15) -0.0124(10) 0.0330(11) -0.0110(10)
C16 0.1038(17) 0.0578(12) 0.1053(17) -0.0092(11) 0.0291(14) -0.0223(12)
C17 0.0635(11) 0.0766(14) 0.0705(12) 0.0108(10) 0.0042(9) -0.0179(10)
C18 0.0650(12) 0.0791(14) 0.0834(13) 0.0000(10) 0.0237(10) -0.0057(10)
C19 0.0643(11) 0.0562(11) 0.0953(14) -0.0070(9) 0.0238(10) -0.0030(9)
C20 0.095(2) 0.104(2) 0.0910(19) 0.0241(16) 0.0132(16) -0.0308(16)
C21 0.0543(10) 0.0517(10) 0.0727(12) -0.0027(8) 0.0062(8) -0.0070(8)
C22 0.0844(14) 0.0621(12) 0.0781(14) -0.0023(9) 0.0046(10) 0.0116(10)
C23 0.1042(16) 0.0733(14) 0.0805(15) -0.0136(11) 0.0108(12) 0.0106(12)
C24 0.0930(15) 0.0708(14) 0.0719(14) -0.0027(10) 0.0023(11) -0.0002(12)
C25 0.0982(16) 0.0687(13) 0.0817(15) 0.0090(10) 0.0038(12) 0.0126(12)
C26 0.0843(14) 0.0614(12) 0.0809(15) -0.0013(9) 0.0119(10) 0.0107(10)
C27 0.156(3) 0.100(2) 0.0804(19) -0.0005(17) -0.002(2) 0.013(3)

_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 1.188(2) . ?
O2 C1 1.343(2) . ?
O2 C2 1.445(2) . ?
O3 C1 1.337(2) . ?
O3 C3 1.450(2) . ?
F1 C20 1.259(7) . ?
F2 C20 1.365(9) . ?
F3 C20 1.269(6) . ?
F4 C27 1.251(8) . ?
F5 C27 1.297(11) . ?
F6 C27 1.352(8) . ?
F1' C20 1.393(7) . ?
F2' C20 1.228(8) . ?
F3' C20 1.204(6) . ?
F4' C27 1.282(8) . ?
F5' C27 1.359(9) . ?
F6' C27 1.242(11) . ?
C2 C21 1.495(3) . ?
C2 C5 1.516(3) . ?
C2 C3 1.596(2) . ?
C3 C14 1.500(2) . ?
C3 C4 1.516(2) . ?
C4 C9 1.354(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.360(2) . ?
C6 C7 1.410(3) . ?
C6 H6 0.9300 . ?
C7 C10 1.418(3) . ?
C7 C8 1.433(3) . ?
C8 C9 1.414(3) . ?
C8 C13 1.416(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.352(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.369(2) . ?
C14 C19 1.374(2) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(3) . ?
C17 C20 1.496(3) . ?
C18 C19 1.371(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.377(3) . ?
C21 C26 1.380(3) . ?
C22 C23 1.373(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(3) . ?
C24 C27 1.492(4) . ?
C25 C26 1.373(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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 O2 C2 111.18(14) . . ?
C1 O3 C3 110.73(13) . . ?
O1 C1 O3 123.91(19) . . ?
O1 C1 O2 123.52(18) . . ?
O3 C1 O2 112.56(16) . . ?
O2 C2 C21 110.33(14) . . ?
O2 C2 C5 112.71(14) . . ?
C21 C2 C5 121.22(15) . . ?
O2 C2 C3 102.42(13) . . ?
C21 C2 C3 121.43(14) . . ?
C5 C2 C3 85.60(13) . . ?
O3 C3 C14 108.56(12) . . ?
O3 C3 C4 113.82(13) . . ?
C14 C3 C4 121.07(14) . . ?
O3 C3 C2 102.80(12) . . ?
C14 C3 C2 121.62(14) . . ?
C4 C3 C2 86.61(12) . . ?
C9 C4 C5 122.93(16) . . ?
C9 C4 C3 143.77(16) . . ?
C5 C4 C3 93.30(14) . . ?
C6 C5 C4 123.11(18) . . ?
C6 C5 C2 142.45(18) . . ?
C4 C5 C2 94.44(13) . . ?
C5 C6 C7 116.35(19) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C6 C7 C10 121.0(2) . . ?
C6 C7 C8 120.57(17) . . ?
C10 C7 C8 118.5(2) . . ?
C9 C8 C13 121.2(2) . . ?
C9 C8 C7 120.57(18) . . ?
C13 C8 C7 118.20(19) . . ?
C4 C9 C8 116.45(18) . . ?
C4 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C11 C10 C7 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C7 C10 H10 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 118.90(17) . . ?
C15 C14 C3 121.10(16) . . ?
C19 C14 C3 119.96(16) . . ?
C14 C15 C16 119.92(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.53(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.89(18) . . ?
C16 C17 C20 119.5(2) . . ?
C18 C17 C20 120.5(2) . . ?
C17 C18 C19 119.65(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 121.03(18) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
F3' C20 F2' 108.3(7) . . ?
F3' C20 F1 33.8(6) . . ?
F2' C20 F1 128.5(6) . . ?
F3' C20 F3 129.9(5) . . ?
F2' C20 F3 58.7(5) . . ?
F1 C20 F3 112.3(6) . . ?
F3' C20 F2 71.6(6) . . ?
F2' C20 F2 43.8(6) . . ?
F1 C20 F2 103.0(7) . . ?
F3 C20 F2 100.5(7) . . ?
F3' C20 F1' 101.2(5) . . ?
F2' C20 F1' 106.4(6) . . ?
F1 C20 F1' 69.7(6) . . ?
F3 C20 F1' 50.7(4) . . ?
F2 C20 F1' 136.9(4) . . ?
F3' C20 C17 114.7(4) . . ?
F2' C20 C17 115.1(5) . . ?
F1 C20 C17 113.9(4) . . ?
F3 C20 C17 114.1(4) . . ?
F2 C20 C17 111.6(4) . . ?
F1' C20 C17 109.9(3) . . ?
C22 C21 C26 118.55(18) . . ?
C22 C21 C2 121.36(17) . . ?
C26 C21 C2 120.04(16) . . ?
C23 C22 C21 120.49(19) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 C27 119.6(2) . . ?
C25 C24 C27 120.8(2) . . ?
C24 C25 C26 119.90(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.93(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
F6' C27 F4 129.1(8) . . ?
F6' C27 F4' 112.0(8) . . ?
F4 C27 F4' 60.1(6) . . ?
F6' C27 F5 29.6(9) . . ?
F4 C27 F5 114.4(9) . . ?
F4' C27 F5 131.8(7) . . ?
F6' C27 F6 68.6(7) . . ?
F4 C27 F6 107.2(7) . . ?
F4' C27 F6 50.5(6) . . ?
F5 C27 F6 97.3(7) . . ?
F6' C27 F5' 98.7(8) . . ?
F4 C27 F5' 47.6(6) . . ?
F4' C27 F5' 104.6(8) . . ?
F5 C27 F5' 72.6(7) . . ?
F6 C27 F5' 136.0(5) . . ?
F6' C27 C24 114.4(8) . . ?
F4 C27 C24 114.1(4) . . ?
F4' C27 C24 113.1(4) . . ?
F5 C27 C24 111.8(6) . . ?
F6 C27 C24 110.7(4) . . ?
F5' C27 C24 112.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 O3 C1 O1 175.24(18) . . . . ?
C3 O3 C1 O2 -5.9(2) . . . . ?
C2 O2 C1 O1 -177.40(17) . . . . ?
C2 O2 C1 O3 3.7(2) . . . . ?
C1 O2 C2 C21 -130.82(15) . . . . ?
C1 O2 C2 C5 90.21(17) . . . . ?
C1 O2 C2 C3 -0.20(17) . . . . ?
C1 O3 C3 C14 135.27(15) . . . . ?
C1 O3 C3 C4 -86.71(17) . . . . ?
C1 O3 C3 C2 5.24(16) . . . . ?
O2 C2 C3 O3 -2.92(15) . . . . ?
C21 C2 C3 O3 120.55(16) . . . . ?
C5 C2 C3 O3 -115.23(13) . . . . ?
O2 C2 C3 C14 -124.46(16) . . . . ?
C21 C2 C3 C14 -1.0(2) . . . . ?
C5 C2 C3 C14 123.23(16) . . . . ?
O2 C2 C3 C4 110.75(13) . . . . ?
C21 C2 C3 C4 -125.78(16) . . . . ?
C5 C2 C3 C4 -1.56(12) . . . . ?
O3 C3 C4 C9 -75.7(3) . . . . ?
C14 C3 C4 C9 56.5(3) . . . . ?
C2 C3 C4 C9 -178.2(3) . . . . ?
O3 C3 C4 C5 104.20(15) . . . . ?
C14 C3 C4 C5 -123.57(16) . . . . ?
C2 C3 C4 C5 1.70(13) . . . . ?
C9 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 C6 179.15(18) . . . . ?
C9 C4 C5 C2 178.15(17) . . . . ?
C3 C4 C5 C2 -1.79(14) . . . . ?
O2 C2 C5 C6 78.8(3) . . . . ?
C21 C2 C5 C6 -55.2(3) . . . . ?
C3 C2 C5 C6 -179.6(3) . . . . ?
O2 C2 C5 C4 -99.94(16) . . . . ?
C21 C2 C5 C4 126.11(16) . . . . ?
C3 C2 C5 C4 1.70(13) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C2 C5 C6 C7 -178.9(2) . . . . ?
C5 C6 C7 C10 -179.26(18) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C10 C7 C8 C9 179.95(17) . . . . ?
C6 C7 C8 C13 -179.30(18) . . . . ?
C10 C7 C8 C13 0.9(3) . . . . ?
C5 C4 C9 C8 1.6(3) . . . . ?
C3 C4 C9 C8 -178.5(2) . . . . ?
C13 C8 C9 C4 178.00(18) . . . . ?
C7 C8 C9 C4 -1.0(3) . . . . ?
C6 C7 C10 C11 178.6(2) . . . . ?
C8 C7 C10 C11 -1.7(3) . . . . ?
C7 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C9 C8 C13 C12 -178.88(19) . . . . ?
C7 C8 C13 C12 0.1(3) . . . . ?
O3 C3 C14 C15 119.66(19) . . . . ?
C4 C3 C14 C15 -14.7(3) . . . . ?
C2 C3 C14 C15 -121.6(2) . . . . ?
O3 C3 C14 C19 -58.0(2) . . . . ?
C4 C3 C14 C19 167.62(17) . . . . ?
C2 C3 C14 C19 60.8(2) . . . . ?
C19 C14 C15 C16 2.4(3) . . . . ?
C3 C14 C15 C16 -175.29(19) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -2.4(3) . . . . ?
C15 C16 C17 C20 174.0(2) . . . . ?
C16 C17 C18 C19 2.7(3) . . . . ?
C20 C17 C18 C19 -173.7(2) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C15 C14 C19 C18 -2.1(3) . . . . ?
C3 C14 C19 C18 175.59(17) . . . . ?
C16 C17 C20 F3' -88.1(7) . . . . ?
C18 C17 C20 F3' 88.3(7) . . . . ?
C16 C17 C20 F2' 145.2(9) . . . . ?
C18 C17 C20 F2' -38.4(10) . . . . ?
C16 C17 C20 F1 -50.9(9) . . . . ?
C18 C17 C20 F1 125.5(9) . . . . ?
C16 C17 C20 F3 79.9(8) . . . . ?
C18 C17 C20 F3 -103.7(8) . . . . ?
C16 C17 C20 F2 -167.0(9) . . . . ?
C18 C17 C20 F2 9.4(9) . . . . ?
C16 C17 C20 F1' 25.1(7) . . . . ?
C18 C17 C20 F1' -158.5(7) . . . . ?
O2 C2 C21 C22 20.9(2) . . . . ?
C5 C2 C21 C22 155.86(17) . . . . ?
C3 C2 C21 C22 -98.7(2) . . . . ?
O2 C2 C21 C26 -161.84(16) . . . . ?
C5 C2 C21 C26 -26.9(2) . . . . ?
C3 C2 C21 C26 78.5(2) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C2 C21 C22 C23 177.29(18) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C24 C27 -179.9(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C27 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
C2 C21 C26 C25 -177.34(18) . . . . ?
C23 C24 C27 F6' -72.1(11) . . . . ?
C25 C24 C27 F6' 108.2(11) . . . . ?
C23 C24 C27 F4 91.8(12) . . . . ?
C25 C24 C27 F4 -87.9(12) . . . . ?
C23 C24 C27 F4' 158.1(12) . . . . ?
C25 C24 C27 F4' -21.6(13) . . . . ?
C23 C24 C27 F5 -40.0(11) . . . . ?
C25 C24 C27 F5 140.3(11) . . . . ?
C23 C24 C27 F6 -147.2(8) . . . . ?
C25 C24 C27 F6 33.1(9) . . . . ?
C23 C24 C27 F5' 39.6(9) . . . . ?
C25 C24 C27 F5' -140.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.028
_database_code_depnum_ccdc_archive 'CCDC 943600'
#######################################################################
#
#                 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.
#
data_cd212304

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 F6 O6'
_chemical_formula_weight         742.64

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.115(2)
_cell_length_b                   13.020(3)
_cell_length_c                   13.881(3)
_cell_angle_alpha                63.642(4)
_cell_angle_beta                 67.412(4)
_cell_angle_gamma                70.127(4)
_cell_volume                     1773.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1718
_cell_measurement_theta_min      4.597
_cell_measurement_theta_max      42.808

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.33839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  '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            10807
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6947
_reflns_number_gt                3865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0830P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6947
_refine_ls_number_parameters     490
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.034
_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
F1 F 0.4384(2) 0.1387(2) -0.2310(2) 0.1249(9) Uani 1 1 d . . .
F2 F 0.5963(2) 0.2022(2) -0.34326(16) 0.1017(7) Uani 1 1 d . . .
F3 F 0.4292(2) 0.3206(2) -0.31279(17) 0.1095(8) Uani 1 1 d . . .
F4 F 0.2208(11) 0.4634(10) 0.5425(7) 0.130(4) Uani 0.50 1 d PDU A 1
F5 F 0.3744(11) 0.5327(10) 0.4705(9) 0.122(4) Uani 0.50 1 d PDU A 1
F6 F 0.2417(14) 0.6118(10) 0.3863(10) 0.131(6) Uani 0.50 1 d PDU A 1
F4' F 0.1673(8) 0.4973(9) 0.4973(8) 0.130(3) Uani 0.50 1 d PDU A 2
F5' F 0.3308(13) 0.5049(11) 0.5170(10) 0.159(7) Uani 0.50 1 d PDU A 2
F6' F 0.2695(12) 0.6137(7) 0.3756(10) 0.102(4) Uani 0.50 1 d PDU A 2
O1 O 0.43132(14) 0.13886(16) 0.20905(13) 0.0473(5) Uani 1 1 d . . .
O2 O 0.36762(17) 0.04413(18) 0.39564(16) 0.0642(6) Uani 1 1 d . . .
O3 O 0.27602(16) 0.06166(18) 0.27324(15) 0.0598(5) Uani 1 1 d . . .
O4 O 0.62622(15) 0.33651(16) 0.08486(14) 0.0514(5) Uani 1 1 d . . .
O5 O 0.80468(18) 0.3253(2) -0.04895(17) 0.0731(6) Uani 1 1 d . . .
O6 O 0.72809(17) 0.46909(18) 0.02123(17) 0.0694(6) Uani 1 1 d . . .
C1 C 0.6170(2) 0.2220(2) 0.10113(19) 0.0435(6) Uani 1 1 d . . .
C2 C 0.5232(2) 0.1743(2) 0.22243(19) 0.0421(6) Uani 1 1 d . . .
C3 C 0.6300(2) 0.0776(2) 0.2527(2) 0.0420(6) Uani 1 1 d . . .
C4 C 0.7122(2) 0.1227(2) 0.1493(2) 0.0457(6) Uani 1 1 d . . .
C5 C 0.8326(2) 0.0718(3) 0.1224(2) 0.0549(7) Uani 1 1 d . . .
H5 H 0.8860 0.1046 0.0536 0.066 Uiso 1 1 calc R . .
C6 C 0.8719(2) -0.0334(3) 0.2045(2) 0.0550(7) Uani 1 1 d . . .
C7 C 0.9950(3) -0.0959(3) 0.1842(3) 0.0748(10) Uani 1 1 d . . .
H7 H 1.0510 -0.0649 0.1166 0.090 Uiso 1 1 calc R . .
C8 C 1.0325(4) -0.1987(4) 0.2602(4) 0.0889(12) Uani 1 1 d . . .
H8 H 1.1133 -0.2382 0.2444 0.107 Uiso 1 1 calc R . .
C9 C 0.9502(4) -0.2457(3) 0.3624(4) 0.0895(11) Uani 1 1 d . . .
H9 H 0.9764 -0.3173 0.4141 0.107 Uiso 1 1 calc R . .
C10 C 0.8314(3) -0.1881(3) 0.3880(3) 0.0727(9) Uani 1 1 d . . .
H10 H 0.7787 -0.2200 0.4576 0.087 Uiso 1 1 calc R . .
C11 C 0.7879(3) -0.0817(3) 0.3109(2) 0.0539(7) Uani 1 1 d . . .
C12 C 0.6645(2) -0.0230(2) 0.3355(2) 0.0505(7) Uani 1 1 d . . .
H12 H 0.6094 -0.0513 0.4047 0.061 Uiso 1 1 calc R . .
C13 C 0.7285(3) 0.3728(3) 0.0119(2) 0.0545(7) Uani 1 1 d . . .
C14 C 0.8407(3) 0.5138(3) -0.0409(3) 0.0781(10) Uani 1 1 d . . .
H14A H 0.8442 0.5544 -0.1196 0.094 Uiso 1 1 calc R . .
H14B H 0.9111 0.4498 -0.0339 0.094 Uiso 1 1 calc R . .
C15 C 0.8403(2) 0.5945(2) 0.00636(19) 0.0621(8) Uani 1 1 d G . .
C16 C 0.8388(3) 0.7118(2) -0.06100(19) 0.1030(13) Uani 1 1 d G . .
H16 H 0.8351 0.7385 -0.1342 0.124 Uiso 1 1 calc R . .
C17 C 0.8427(3) 0.78917(19) -0.0190(3) 0.149(2) Uani 1 1 d GU . .
H17 H 0.8416 0.8676 -0.0641 0.179 Uiso 1 1 calc R . .
C18 C 0.8481(3) 0.7493(3) 0.0904(3) 0.136(2) Uani 1 1 d GU . .
H18 H 0.8507 0.8011 0.1185 0.163 Uiso 1 1 calc R . .
C19 C 0.8497(2) 0.6320(4) 0.1577(2) 0.1187(16) Uani 1 1 d GU . .
H19 H 0.8533 0.6053 0.2309 0.142 Uiso 1 1 calc R . .
C20 C 0.8458(2) 0.5546(2) 0.11573(19) 0.0864(11) Uani 1 1 d G . .
H20 H 0.8468 0.4762 0.1608 0.104 Uiso 1 1 calc R . .
C21 C 0.3580(2) 0.0775(2) 0.3037(2) 0.0472(6) Uani 1 1 d . . .
C22 C 0.1766(3) 0.0081(3) 0.3625(3) 0.0678(8) Uani 1 1 d U . .
H22A H 0.1943 -0.0230 0.4339 0.081 Uiso 1 1 calc R . .
H22B H 0.1682 -0.0560 0.3498 0.081 Uiso 1 1 calc R . .
C23 C 0.06160(14) 0.09733(17) 0.36456(17) 0.0552(7) Uani 1 1 d GU . .
C24 C 0.0431(2) 0.1876(2) 0.4003(2) 0.0899(12) Uani 1 1 d G . .
H24 H 0.1027 0.1915 0.4247 0.108 Uiso 1 1 calc R . .
C25 C -0.0644(3) 0.27208(19) 0.3997(2) 0.1168(16) Uani 1 1 d G . .
H25 H -0.0767 0.3325 0.4236 0.140 Uiso 1 1 calc R . .
C26 C -0.15339(19) 0.2663(2) 0.3633(2) 0.0981(13) Uani 1 1 d G . .
H26 H -0.2253 0.3228 0.3629 0.118 Uiso 1 1 calc R . .
C27 C -0.13492(16) 0.1760(2) 0.3275(2) 0.0941(12) Uani 1 1 d G . .
H27 H -0.1945 0.1721 0.3032 0.113 Uiso 1 1 calc R . .
C28 C -0.02742(18) 0.09153(19) 0.32816(18) 0.0733(9) Uani 1 1 d G . .
H28 H -0.0151 0.0311 0.3042 0.088 Uiso 1 1 calc R . .
C29 C 0.5870(2) 0.2237(2) 0.00446(19) 0.0427(6) Uani 1 1 d . . .
C30 C 0.6198(3) 0.1240(2) -0.0204(2) 0.0555(7) Uani 1 1 d . . .
H30 H 0.6630 0.0557 0.0218 0.067 Uiso 1 1 calc R . .
C31 C 0.5898(3) 0.1237(3) -0.1064(2) 0.0607(8) Uani 1 1 d . . .
H31 H 0.6124 0.0556 -0.1217 0.073 Uiso 1 1 calc R . .
C32 C 0.5267(3) 0.2236(3) -0.1691(2) 0.0542(7) Uani 1 1 d . . .
C33 C 0.4923(3) 0.3242(3) -0.1452(2) 0.0616(8) Uani 1 1 d . . .
H33 H 0.4489 0.3924 -0.1873 0.074 Uiso 1 1 calc R . .
C34 C 0.5226(2) 0.3232(3) -0.0584(2) 0.0546(7) Uani 1 1 d . . .
H34 H 0.4990 0.3910 -0.0423 0.066 Uiso 1 1 calc R . .
C35 C 0.4964(3) 0.2221(3) -0.2625(3) 0.0748(9) Uani 1 1 d . . .
C36 C 0.4640(2) 0.2596(2) 0.2832(2) 0.0444(6) Uani 1 1 d . . .
C37 C 0.3693(3) 0.3502(3) 0.2506(2) 0.0635(8) Uani 1 1 d . . .
H37 H 0.3430 0.3564 0.1932 0.076 Uiso 1 1 calc R . .
C38 C 0.3135(3) 0.4313(3) 0.3020(2) 0.0686(9) Uani 1 1 d . . .
H38 H 0.2493 0.4914 0.2800 0.082 Uiso 1 1 calc R . .
C39 C 0.3536(3) 0.4228(3) 0.3866(2) 0.0596(8) Uani 1 1 d . A .
C40 C 0.4472(3) 0.3344(3) 0.4190(2) 0.0641(8) Uani 1 1 d . . .
H40 H 0.4742 0.3290 0.4757 0.077 Uiso 1 1 calc R . .
C41 C 0.5025(2) 0.2519(3) 0.3672(2) 0.0540(7) Uani 1 1 d . . .
H41 H 0.5659 0.1913 0.3899 0.065 Uiso 1 1 calc R . .
C42 C 0.2899(4) 0.5081(3) 0.4457(3) 0.0830(11) Uani 1 1 d D . .

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
F1 0.177(2) 0.145(2) 0.1142(18) -0.0480(16) -0.0701(16) -0.069(2)
F2 0.1168(17) 0.1296(19) 0.0689(12) -0.0626(13) -0.0341(12) 0.0094(13)
F3 0.1301(18) 0.1217(19) 0.0914(15) -0.0551(14) -0.0748(14) 0.0307(15)
F4 0.169(10) 0.126(7) 0.081(5) -0.069(5) 0.032(5) -0.045(7)
F5 0.151(6) 0.120(6) 0.153(10) -0.102(7) -0.058(6) -0.005(4)
F6 0.158(9) 0.125(9) 0.111(8) -0.079(7) -0.088(7) 0.079(7)
F4' 0.113(6) 0.106(6) 0.140(8) -0.087(7) 0.036(5) -0.010(4)
F5' 0.243(16) 0.133(9) 0.109(8) -0.095(7) -0.117(10) 0.102(9)
F6' 0.131(7) 0.045(5) 0.109(6) -0.037(4) -0.008(4) -0.011(5)
O1 0.0417(10) 0.0663(13) 0.0423(10) -0.0245(9) -0.0093(8) -0.0171(9)
O2 0.0697(13) 0.0824(15) 0.0456(12) -0.0209(11) -0.0148(10) -0.0259(11)
O3 0.0468(11) 0.0822(15) 0.0566(12) -0.0225(10) -0.0133(9) -0.0250(10)
O4 0.0500(11) 0.0625(13) 0.0526(11) -0.0320(9) -0.0051(8) -0.0191(9)
O5 0.0614(13) 0.0905(17) 0.0752(14) -0.0487(13) 0.0065(11) -0.0279(12)
O6 0.0542(12) 0.0724(15) 0.0952(16) -0.0462(13) -0.0055(11) -0.0243(11)
C1 0.0422(14) 0.0539(17) 0.0407(14) -0.0238(12) -0.0082(11) -0.0119(12)
C2 0.0387(14) 0.0562(17) 0.0409(14) -0.0258(12) -0.0108(11) -0.0095(12)
C3 0.0434(14) 0.0518(17) 0.0402(14) -0.0255(13) -0.0114(11) -0.0086(12)
C4 0.0425(15) 0.0604(18) 0.0456(15) -0.0305(13) -0.0144(12) -0.0055(13)
C5 0.0459(16) 0.078(2) 0.0497(16) -0.0384(16) -0.0112(12) -0.0046(15)
C6 0.0520(17) 0.073(2) 0.0591(18) -0.0430(16) -0.0249(14) 0.0022(15)
C7 0.0562(19) 0.107(3) 0.078(2) -0.063(2) -0.0256(17) 0.0116(19)
C8 0.074(2) 0.103(3) 0.101(3) -0.061(3) -0.045(2) 0.025(2)
C9 0.094(3) 0.072(3) 0.114(3) -0.040(2) -0.064(3) 0.019(2)
C10 0.080(2) 0.066(2) 0.079(2) -0.0266(18) -0.0415(18) 0.0007(19)
C11 0.0620(18) 0.0558(19) 0.0599(18) -0.0308(15) -0.0296(15) -0.0026(15)
C12 0.0535(17) 0.0561(19) 0.0491(16) -0.0228(14) -0.0170(13) -0.0111(14)
C13 0.0483(17) 0.067(2) 0.0571(18) -0.0268(16) -0.0133(14) -0.0170(15)
C14 0.064(2) 0.093(3) 0.092(2) -0.042(2) -0.0051(17) -0.0396(19)
C15 0.0571(18) 0.068(2) 0.069(2) -0.0223(17) -0.0179(15) -0.0243(16)
C16 0.132(4) 0.080(3) 0.101(3) -0.023(2) -0.030(3) -0.042(3)
C17 0.178(5) 0.108(4) 0.178(5) -0.070(4) -0.019(4) -0.059(3)
C18 0.120(3) 0.175(5) 0.175(5) -0.123(4) -0.007(3) -0.060(3)
C19 0.090(3) 0.197(5) 0.104(3) -0.089(4) -0.019(2) -0.031(3)
C20 0.075(2) 0.104(3) 0.074(2) -0.026(2) -0.0214(18) -0.019(2)
C21 0.0433(15) 0.0568(18) 0.0452(16) -0.0238(14) -0.0113(12) -0.0081(13)
C22 0.0506(15) 0.072(2) 0.073(2) -0.0190(17) -0.0076(15) -0.0240(12)
C23 0.0502(14) 0.070(2) 0.0488(16) -0.0234(14) -0.0047(12) -0.0235(11)
C24 0.088(3) 0.111(3) 0.105(3) -0.073(3) -0.023(2) -0.018(2)
C25 0.107(3) 0.120(4) 0.147(4) -0.096(3) -0.018(3) -0.004(3)
C26 0.081(3) 0.092(3) 0.089(3) -0.034(2) -0.011(2) 0.006(2)
C27 0.065(2) 0.127(4) 0.094(3) -0.046(3) -0.0260(19) -0.010(2)
C28 0.0530(19) 0.097(3) 0.090(2) -0.054(2) -0.0164(16) -0.0153(18)
C29 0.0400(14) 0.0519(17) 0.0392(14) -0.0220(13) -0.0070(11) -0.0099(13)
C30 0.0710(19) 0.0530(18) 0.0498(16) -0.0226(14) -0.0285(14) -0.0021(15)
C31 0.081(2) 0.0548(19) 0.0598(18) -0.0312(15) -0.0314(16) -0.0013(16)
C32 0.0577(17) 0.068(2) 0.0448(16) -0.0291(15) -0.0160(13) -0.0084(15)
C33 0.073(2) 0.058(2) 0.0588(18) -0.0220(15) -0.0343(15) 0.0011(15)
C34 0.0609(18) 0.0543(19) 0.0577(17) -0.0303(15) -0.0222(14) -0.0019(14)
C35 0.090(2) 0.084(3) 0.065(2) -0.0370(19) -0.038(2) -0.002(2)
C36 0.0390(14) 0.0573(18) 0.0412(14) -0.0248(13) -0.0090(11) -0.0076(13)
C37 0.0662(19) 0.075(2) 0.0565(18) -0.0342(16) -0.0284(15) 0.0051(16)
C38 0.071(2) 0.064(2) 0.065(2) -0.0317(17) -0.0264(16) 0.0124(16)
C39 0.0677(19) 0.058(2) 0.0490(17) -0.0287(15) -0.0119(14) -0.0007(16)
C40 0.074(2) 0.073(2) 0.0564(18) -0.0391(16) -0.0253(15) 0.0019(17)
C41 0.0503(16) 0.066(2) 0.0511(16) -0.0328(15) -0.0202(13) 0.0044(14)
C42 0.104(3) 0.065(3) 0.070(3) -0.035(2) -0.018(3) 0.002(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
F1 C35 1.314(4) . ?
F2 C35 1.338(4) . ?
F3 C35 1.315(4) . ?
F4 C42 1.272(10) . ?
F5 C42 1.363(10) . ?
F6 C42 1.300(10) . ?
F4' C42 1.405(10) . ?
F5' C42 1.245(10) . ?
F6' C42 1.290(9) . ?
O1 C21 1.344(3) . ?
O1 C2 1.439(3) . ?
O2 C21 1.191(3) . ?
O3 C21 1.322(3) . ?
O3 C22 1.460(3) . ?
O4 C13 1.339(3) . ?
O4 C1 1.443(3) . ?
O5 C13 1.194(3) . ?
O6 C13 1.315(3) . ?
O6 C14 1.461(3) . ?
C1 C4 1.504(4) . ?
C1 C29 1.508(3) . ?
C1 C2 1.610(3) . ?
C2 C3 1.509(3) . ?
C2 C36 1.511(3) . ?
C3 C12 1.368(4) . ?
C3 C4 1.396(3) . ?
C4 C5 1.360(3) . ?
C5 C6 1.411(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(4) . ?
C6 C11 1.438(4) . ?
C7 C8 1.346(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.464(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.480(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.371(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(4) . ?
C32 C35 1.486(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 C41 1.366(3) . ?
C36 C37 1.385(4) . ?
C37 C38 1.375(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(4) . ?
C39 C42 1.497(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

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
C21 O1 C2 116.16(19) . . ?
C21 O3 C22 117.0(2) . . ?
C13 O4 C1 116.07(19) . . ?
C13 O6 C14 115.1(2) . . ?
O4 C1 C4 114.87(19) . . ?
O4 C1 C29 111.7(2) . . ?
C4 C1 C29 118.7(2) . . ?
O4 C1 C2 107.15(17) . . ?
C4 C1 C2 85.84(18) . . ?
C29 C1 C2 115.74(18) . . ?
O1 C2 C3 115.0(2) . . ?
O1 C2 C36 110.27(19) . . ?
C3 C2 C36 119.9(2) . . ?
O1 C2 C1 108.09(17) . . ?
C3 C2 C1 85.93(17) . . ?
C36 C2 C1 115.1(2) . . ?
C12 C3 C4 122.2(2) . . ?
C12 C3 C2 144.0(2) . . ?
C4 C3 C2 93.8(2) . . ?
C5 C4 C3 123.4(3) . . ?
C5 C4 C1 142.2(2) . . ?
C3 C4 C1 94.3(2) . . ?
C4 C5 C6 116.4(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 C11 120.9(2) . . ?
C7 C6 C11 117.9(3) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 C6 118.3(3) . . ?
C12 C11 C6 120.2(3) . . ?
C3 C12 C11 116.9(2) . . ?
C3 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
O5 C13 O6 127.4(3) . . ?
O5 C13 O4 125.8(3) . . ?
O6 C13 O4 106.8(2) . . ?
O6 C14 C15 107.4(2) . . ?
O6 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O6 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 119.0(2) . . ?
C20 C15 C14 121.0(2) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O2 C21 O3 128.0(3) . . ?
O2 C21 O1 125.8(2) . . ?
O3 C21 O1 106.2(2) . . ?
O3 C22 C23 109.2(2) . . ?
O3 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
O3 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 120.67(18) . . ?
C28 C23 C22 119.32(18) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 118.3(2) . . ?
C34 C29 C1 120.8(2) . . ?
C30 C29 C1 120.8(2) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 C35 119.2(3) . . ?
C33 C32 C35 121.1(3) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C29 C34 C33 121.0(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
F1 C35 F3 106.6(3) . . ?
F1 C35 F2 104.8(3) . . ?
F3 C35 F2 105.4(3) . . ?
F1 C35 C32 113.0(3) . . ?
F3 C35 C32 114.0(3) . . ?
F2 C35 C32 112.2(3) . . ?
C41 C36 C37 119.0(2) . . ?
C41 C36 C2 122.4(2) . . ?
C37 C36 C2 118.6(2) . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 C42 120.2(3) . . ?
C38 C39 C42 119.6(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.4(3) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
F5' C42 F4 71.2(8) . . ?
F5' C42 F6' 110.5(9) . . ?
F4 C42 F6' 126.9(8) . . ?
F5' C42 F6 115.4(8) . . ?
F4 C42 F6 114.7(9) . . ?
F6' C42 F6 14.0(12) . . ?
F5' C42 F5 30.6(10) . . ?
F4 C42 F5 101.8(8) . . ?
F6' C42 F5 91.3(8) . . ?
F6 C42 F5 101.5(9) . . ?
F5' C42 F4' 107.5(8) . . ?
F4 C42 F4' 40.6(6) . . ?
F6' C42 F4' 97.0(8) . . ?
F6 C42 F4' 83.0(8) . . ?
F5 C42 F4' 135.4(7) . . ?
F5' C42 C39 119.5(6) . . ?
F4 C42 C39 112.4(6) . . ?
F6' C42 C39 111.2(6) . . ?
F6 C42 C39 115.7(6) . . ?
F5 C42 C39 108.8(6) . . ?
F4' C42 C39 108.7(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
C13 O4 C1 C4 63.0(3) . . . . ?
C13 O4 C1 C29 -75.9(3) . . . . ?
C13 O4 C1 C2 156.4(2) . . . . ?
C21 O1 C2 C3 74.5(3) . . . . ?
C21 O1 C2 C36 -64.8(3) . . . . ?
C21 O1 C2 C1 168.5(2) . . . . ?
O4 C1 C2 O1 127.61(19) . . . . ?
C4 C1 C2 O1 -117.6(2) . . . . ?
C29 C1 C2 O1 2.3(3) . . . . ?
O4 C1 C2 C3 -117.37(19) . . . . ?
C4 C1 C2 C3 -2.61(16) . . . . ?
C29 C1 C2 C3 117.3(2) . . . . ?
O4 C1 C2 C36 3.8(3) . . . . ?
C4 C1 C2 C36 118.6(2) . . . . ?
C29 C1 C2 C36 -121.5(2) . . . . ?
O1 C2 C3 C12 -68.7(4) . . . . ?
C36 C2 C3 C12 66.4(4) . . . . ?
C1 C2 C3 C12 -176.8(3) . . . . ?
O1 C2 C3 C4 110.9(2) . . . . ?
C36 C2 C3 C4 -114.0(2) . . . . ?
C1 C2 C3 C4 2.81(17) . . . . ?
C12 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 179.8(2) . . . . ?
C12 C3 C4 C1 176.7(2) . . . . ?
C2 C3 C4 C1 -3.01(19) . . . . ?
O4 C1 C4 C5 -74.0(4) . . . . ?
C29 C1 C4 C5 61.9(4) . . . . ?
C2 C1 C4 C5 179.1(3) . . . . ?
O4 C1 C4 C3 109.8(2) . . . . ?
C29 C1 C4 C3 -114.3(2) . . . . ?
C2 C1 C4 C3 2.82(18) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C1 C4 C5 C6 -173.9(3) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C4 C5 C6 C11 -0.8(4) . . . . ?
C5 C6 C7 C8 -177.4(3) . . . . ?
C11 C6 C7 C8 1.7(4) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 C12 178.4(3) . . . . ?
C9 C10 C11 C6 -0.9(4) . . . . ?
C5 C6 C11 C10 178.3(2) . . . . ?
C7 C6 C11 C10 -0.8(4) . . . . ?
C5 C6 C11 C12 -1.1(4) . . . . ?
C7 C6 C11 C12 179.9(2) . . . . ?
C4 C3 C12 C11 -1.4(4) . . . . ?
C2 C3 C12 C11 178.1(3) . . . . ?
C10 C11 C12 C3 -177.2(2) . . . . ?
C6 C11 C12 C3 2.2(3) . . . . ?
C14 O6 C13 O5 -7.6(5) . . . . ?
C14 O6 C13 O4 172.0(2) . . . . ?
C1 O4 C13 O5 8.9(4) . . . . ?
C1 O4 C13 O6 -170.7(2) . . . . ?
C13 O6 C14 C15 -161.8(3) . . . . ?
O6 C14 C15 C16 -117.0(2) . . . . ?
O6 C14 C15 C20 65.2(3) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -177.8(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 177.8(2) . . . . ?
C22 O3 C21 O2 7.4(4) . . . . ?
C22 O3 C21 O1 -173.4(2) . . . . ?
C2 O1 C21 O2 -5.1(4) . . . . ?
C2 O1 C21 O3 175.55(19) . . . . ?
C21 O3 C22 C23 109.1(3) . . . . ?
O3 C22 C23 C24 -70.6(3) . . . . ?
O3 C22 C23 C28 108.1(2) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 178.7(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 -178.8(2) . . . . ?
O4 C1 C29 C34 -28.1(3) . . . . ?
C4 C1 C29 C34 -165.2(2) . . . . ?
C2 C1 C29 C34 94.9(3) . . . . ?
O4 C1 C29 C30 154.3(2) . . . . ?
C4 C1 C29 C30 17.2(3) . . . . ?
C2 C1 C29 C30 -82.7(3) . . . . ?
C34 C29 C30 C31 0.4(4) . . . . ?
C1 C29 C30 C31 178.1(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C31 C32 C35 179.3(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C35 C32 C33 C34 -179.5(3) . . . . ?
C30 C29 C34 C33 -0.7(4) . . . . ?
C1 C29 C34 C33 -178.3(2) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C31 C32 C35 F1 54.0(4) . . . . ?
C33 C32 C35 F1 -126.1(3) . . . . ?
C31 C32 C35 F3 176.0(3) . . . . ?
C33 C32 C35 F3 -4.1(5) . . . . ?
C31 C32 C35 F2 -64.2(4) . . . . ?
C33 C32 C35 F2 115.7(3) . . . . ?
O1 C2 C36 C41 136.0(2) . . . . ?
C3 C2 C36 C41 -1.0(4) . . . . ?
C1 C2 C36 C41 -101.3(3) . . . . ?
O1 C2 C36 C37 -45.5(3) . . . . ?
C3 C2 C36 C37 177.4(2) . . . . ?
C1 C2 C36 C37 77.1(3) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
C2 C36 C37 C38 -179.0(3) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C37 C38 C39 C42 -177.6(3) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C42 C39 C40 C41 177.0(3) . . . . ?
C37 C36 C41 C40 -0.1(4) . . . . ?
C2 C36 C41 C40 178.3(3) . . . . ?
C39 C40 C41 C36 0.5(5) . . . . ?
C40 C39 C42 F5' 7.2(11) . . . . ?
C38 C39 C42 F5' -175.5(10) . . . . ?
C40 C39 C42 F4 -73.3(8) . . . . ?
C38 C39 C42 F4 104.0(8) . . . . ?
C40 C39 C42 F6' 137.8(7) . . . . ?
C38 C39 C42 F6' -44.9(8) . . . . ?
C40 C39 C42 F6 152.2(8) . . . . ?
C38 C39 C42 F6 -30.5(9) . . . . ?
C40 C39 C42 F5 38.8(7) . . . . ?
C38 C39 C42 F5 -143.9(6) . . . . ?
C40 C39 C42 F4' -116.6(6) . . . . ?
C38 C39 C42 F4' 60.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 943601'