# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
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#  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
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data_130619_pyj0614_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H24 O4'
_chemical_formula_sum            'C33 H24 O4'
_chemical_formula_weight         484.52

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   'P 21 21 21'
_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                   10.5563(6)
_cell_length_b                   13.0186(6)
_cell_length_c                   18.3454(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2521.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4331
_cell_measurement_theta_min      3.3142
_cell_measurement_theta_max      29.3858

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15921
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2613
_reflns_number_gt                2274
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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^)+(0.0269P)^2^+0.4623P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(12)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2613
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37439(14) 0.44871(12) 0.07926(9) 0.0472(4) Uani 1 1 d . . .
O2 O 0.35703(18) 0.51574(12) 0.23995(10) 0.0587(5) Uani 1 1 d . . .
O3 O 0.10220(13) 0.57524(10) 0.12418(7) 0.0312(3) Uani 1 1 d . . .
O4 O -0.00449(14) 0.45735(10) 0.18913(8) 0.0410(4) Uani 1 1 d . . .
C1 C 0.1800(2) 0.40026(14) 0.02557(11) 0.0303(5) Uani 1 1 d . . .
C2 C 0.0557(2) 0.42589(17) 0.00804(11) 0.0342(5) Uani 1 1 d . . .
H2 H 0.0167 0.4838 0.0301 0.041 Uiso 1 1 calc R . .
C3 C -0.0112(2) 0.36676(18) -0.04172(11) 0.0422(6) Uani 1 1 d . . .
H3 H -0.0958 0.3848 -0.0539 0.051 Uiso 1 1 calc R . .
C4 C 0.0441(3) 0.28224(19) -0.07353(12) 0.0476(6) Uani 1 1 d . . .
H4 H -0.0031 0.2406 -0.1062 0.057 Uiso 1 1 calc R . .
C5 C 0.1683(3) 0.25824(19) -0.05771(14) 0.0527(7) Uani 1 1 d . . .
H5 H 0.2071 0.2008 -0.0806 0.063 Uiso 1 1 calc R . .
C6 C 0.2365(2) 0.31667(17) -0.00921(12) 0.0412(5) Uani 1 1 d . . .
H6 H 0.3224 0.3001 0.0007 0.049 Uiso 1 1 calc R . .
C7 C 0.2592(2) 0.45285(15) 0.08201(11) 0.0318(5) Uani 1 1 d . . .
C8 C 0.3319(2) 0.67272(16) 0.17679(12) 0.0352(5) Uani 1 1 d . . .
C9 C 0.3108(2) 0.72008(17) 0.11004(13) 0.0386(5) Uani 1 1 d . . .
H9 H 0.2722 0.6829 0.0714 0.046 Uiso 1 1 calc R . .
C10 C 0.3461(2) 0.82165(18) 0.09976(15) 0.0468(6) Uani 1 1 d . . .
H10 H 0.3329 0.8535 0.0538 0.056 Uiso 1 1 calc R . .
C11 C 0.4002(2) 0.87664(18) 0.15612(15) 0.0526(7) Uani 1 1 d . . .
H11 H 0.4242 0.9462 0.1489 0.063 Uiso 1 1 calc R . .
C12 C 0.4194(3) 0.83053(18) 0.22264(16) 0.0565(7) Uani 1 1 d . . .
H12 H 0.4552 0.8688 0.2616 0.068 Uiso 1 1 calc R . .
C13 C 0.3869(2) 0.72875(18) 0.23295(14) 0.0479(6) Uani 1 1 d . . .
H13 H 0.4021 0.6969 0.2787 0.058 Uiso 1 1 calc R . .
C14 C 0.3025(2) 0.56232(16) 0.19189(12) 0.0383(5) Uani 1 1 d . . .
C15 C 0.1417(2) 0.31502(15) 0.18520(11) 0.0352(5) Uani 1 1 d . . .
C16 C 0.0509(2) 0.25781(16) 0.14853(13) 0.0421(6) Uani 1 1 d . . .
H16 H -0.0253 0.2895 0.1325 0.051 Uiso 1 1 calc R . .
C17 C 0.0717(3) 0.15419(17) 0.13529(14) 0.0492(6) Uani 1 1 d . . .
H17 H 0.0102 0.1152 0.1095 0.059 Uiso 1 1 calc R . .
C18 C 0.1811(3) 0.10762(18) 0.15935(14) 0.0506(7) Uani 1 1 d . . .
H18 H 0.1953 0.0369 0.1497 0.061 Uiso 1 1 calc R . .
C19 C 0.2699(2) 0.16348(18) 0.19740(13) 0.0477(6) Uani 1 1 d . . .
H19 H 0.3444 0.1309 0.2150 0.057 Uiso 1 1 calc R . .
C20 C 0.2505(2) 0.26739(17) 0.21009(12) 0.0416(6) Uani 1 1 d . . .
H20 H 0.3122 0.3060 0.2360 0.050 Uiso 1 1 calc R . .
C21 C 0.1240(2) 0.42889(16) 0.19950(12) 0.0366(5) Uani 1 1 d . . .
H21 H 0.1480 0.4436 0.2512 0.044 Uiso 1 1 calc R . .
C22 C 0.19834(19) 0.50602(15) 0.14792(11) 0.0321(5) Uani 1 1 d . . .
C23 C -0.0025(2) 0.56320(15) 0.17347(12) 0.0362(5) Uani 1 1 d . . .
H23 H 0.0134 0.6032 0.2191 0.043 Uiso 1 1 calc R . .
C24 C -0.1230(2) 0.59829(16) 0.13882(12) 0.0370(5) Uani 1 1 d . . .
C25 C -0.2208(2) 0.53179(19) 0.12704(16) 0.0544(7) Uani 1 1 d . . .
H25 H -0.2110 0.4614 0.1394 0.065 Uiso 1 1 calc R . .
C26 C -0.3359(2) 0.5659(2) 0.09690(19) 0.0692(9) Uani 1 1 d . . .
H26 H -0.4023 0.5182 0.0880 0.083 Uiso 1 1 calc R . .
C27 C -0.3525(2) 0.6665(2) 0.08050(17) 0.0619(8) Uani 1 1 d . . .
H27 H -0.4311 0.6888 0.0609 0.074 Uiso 1 1 calc R . .
C28 C -0.2546(2) 0.73895(19) 0.09216(13) 0.0444(6) Uani 1 1 d . . .
C29 C -0.1365(2) 0.70469(16) 0.12069(12) 0.0358(5) Uani 1 1 d . . .
C30 C -0.0394(2) 0.77774(16) 0.13099(12) 0.0392(5) Uani 1 1 d . . .
H30 H 0.0406 0.7562 0.1492 0.047 Uiso 1 1 calc R . .
C31 C -0.0587(3) 0.87882(18) 0.11512(14) 0.0502(6) Uani 1 1 d . . .
H31 H 0.0082 0.9267 0.1219 0.060 Uiso 1 1 calc R . .
C32 C -0.1759(3) 0.9130(2) 0.08894(13) 0.0539(7) Uani 1 1 d . . .
H32 H -0.1889 0.9839 0.0793 0.065 Uiso 1 1 calc R . .
C33 C -0.2705(3) 0.8450(2) 0.07731(13) 0.0530(7) Uani 1 1 d . . .
H33 H -0.3493 0.8688 0.0588 0.064 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
O1 0.0276(9) 0.0452(9) 0.0689(11) -0.0087(8) -0.0006(8) -0.0005(8)
O2 0.0660(12) 0.0423(10) 0.0677(11) 0.0074(9) -0.0338(10) -0.0012(9)
O3 0.0263(8) 0.0261(7) 0.0411(8) 0.0012(6) -0.0012(6) 0.0011(6)
O4 0.0389(9) 0.0280(7) 0.0562(9) 0.0023(7) 0.0122(8) 0.0009(7)
C1 0.0316(11) 0.0262(10) 0.0333(11) 0.0028(8) 0.0053(9) -0.0043(9)
C2 0.0325(12) 0.0335(11) 0.0367(11) 0.0023(10) 0.0006(9) -0.0026(10)
C3 0.0389(13) 0.0518(14) 0.0361(12) 0.0046(11) -0.0028(11) -0.0094(12)
C4 0.0568(17) 0.0494(14) 0.0366(12) -0.0073(12) 0.0002(12) -0.0180(13)
C5 0.0630(19) 0.0431(14) 0.0520(15) -0.0142(12) 0.0078(14) -0.0022(13)
C6 0.0399(14) 0.0369(12) 0.0467(13) -0.0036(10) 0.0027(11) -0.0001(10)
C7 0.0278(11) 0.0228(10) 0.0450(12) 0.0046(9) -0.0003(10) -0.0019(9)
C8 0.0270(12) 0.0320(11) 0.0465(12) -0.0051(10) -0.0070(10) 0.0007(10)
C9 0.0322(12) 0.0351(12) 0.0485(13) -0.0036(10) -0.0049(10) -0.0013(10)
C10 0.0384(14) 0.0388(13) 0.0631(16) 0.0076(12) 0.0012(12) -0.0010(11)
C11 0.0403(15) 0.0301(12) 0.087(2) -0.0044(13) -0.0037(14) -0.0030(11)
C12 0.0526(17) 0.0386(14) 0.0782(19) -0.0176(13) -0.0179(15) -0.0026(12)
C13 0.0468(15) 0.0417(13) 0.0554(14) -0.0076(11) -0.0158(13) -0.0009(12)
C14 0.0360(13) 0.0340(12) 0.0449(13) -0.0040(10) -0.0081(11) 0.0034(10)
C15 0.0415(13) 0.0296(11) 0.0344(11) 0.0071(9) 0.0048(10) -0.0003(10)
C16 0.0432(13) 0.0315(12) 0.0517(14) 0.0075(10) 0.0012(12) -0.0007(10)
C17 0.0547(16) 0.0298(12) 0.0629(16) 0.0033(11) 0.0050(14) -0.0076(11)
C18 0.0544(16) 0.0288(12) 0.0687(17) 0.0068(11) 0.0168(14) 0.0041(12)
C19 0.0423(14) 0.0418(13) 0.0590(15) 0.0135(12) 0.0105(13) 0.0084(12)
C20 0.0443(14) 0.0398(13) 0.0408(12) 0.0069(10) 0.0036(11) 0.0021(11)
C21 0.0415(13) 0.0323(11) 0.0362(11) 0.0017(9) 0.0020(10) 0.0021(11)
C22 0.0313(11) 0.0249(10) 0.0401(11) 0.0019(9) -0.0058(10) 0.0011(9)
C23 0.0374(13) 0.0274(11) 0.0437(12) -0.0031(9) 0.0078(10) 0.0001(10)
C24 0.0294(12) 0.0351(12) 0.0464(13) -0.0083(10) 0.0079(10) 0.0020(10)
C25 0.0345(14) 0.0402(14) 0.089(2) -0.0075(14) 0.0088(14) -0.0026(11)
C26 0.0289(15) 0.0640(19) 0.115(3) -0.0152(18) 0.0018(15) -0.0099(14)
C27 0.0279(13) 0.0686(19) 0.089(2) -0.0072(16) 0.0001(14) 0.0095(13)
C28 0.0347(13) 0.0520(15) 0.0465(13) -0.0059(11) 0.0050(11) 0.0105(12)
C29 0.0327(12) 0.0376(12) 0.0372(11) -0.0085(10) 0.0073(10) 0.0048(10)
C30 0.0426(14) 0.0346(12) 0.0403(12) -0.0052(10) -0.0009(11) 0.0034(11)
C31 0.0632(17) 0.0340(12) 0.0535(14) 0.0008(12) -0.0047(13) 0.0014(12)
C32 0.0713(19) 0.0401(14) 0.0504(15) 0.0052(11) -0.0036(14) 0.0157(15)
C33 0.0518(16) 0.0574(16) 0.0498(14) 0.0015(12) -0.0004(13) 0.0233(14)

_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 C7 1.218(2) . ?
O2 C14 1.215(3) . ?
O3 C22 1.425(2) . ?
O3 C23 1.437(2) . ?
O4 C23 1.408(2) . ?
O4 C21 1.419(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.395(3) . ?
C1 C7 1.497(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C22 1.534(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.389(3) . ?
C8 C14 1.496(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C22 1.548(3) . ?
C15 C20 1.383(3) . ?
C15 C16 1.388(3) . ?
C15 C21 1.517(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.587(3) . ?
C21 H21 1.0000 . ?
C23 C24 1.493(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.365(3) . ?
C24 C29 1.432(3) . ?
C25 C26 1.407(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.355(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.417(3) . ?
C28 C29 1.424(3) . ?
C29 C30 1.411(3) . ?
C30 C31 1.363(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.351(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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
C22 O3 C23 106.65(15) . . ?
C23 O4 C21 105.59(16) . . ?
C2 C1 C6 119.0(2) . . ?
C2 C1 C7 125.24(19) . . ?
C6 C1 C7 115.7(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 C1 120.6(2) . . ?
O1 C7 C22 118.09(19) . . ?
C1 C7 C22 121.16(18) . . ?
C9 C8 C13 119.2(2) . . ?
C9 C8 C14 123.8(2) . . ?
C13 C8 C14 117.0(2) . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 C8 121.0(2) . . ?
O2 C14 C22 118.57(19) . . ?
C8 C14 C22 120.38(19) . . ?
C20 C15 C16 119.5(2) . . ?
C20 C15 C21 118.9(2) . . ?
C16 C15 C21 121.6(2) . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.3(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O4 C21 C15 110.45(18) . . ?
O4 C21 C22 103.14(16) . . ?
C15 C21 C22 117.03(18) . . ?
O4 C21 H21 108.6 . . ?
C15 C21 H21 108.6 . . ?
C22 C21 H21 108.6 . . ?
O3 C22 C7 110.04(16) . . ?
O3 C22 C14 111.45(16) . . ?
C7 C22 C14 109.06(17) . . ?
O3 C22 C21 103.31(16) . . ?
C7 C22 C21 113.04(16) . . ?
C14 C22 C21 109.87(17) . . ?
O4 C23 O3 104.28(15) . . ?
O4 C23 C24 111.94(18) . . ?
O3 C23 C24 110.73(17) . . ?
O4 C23 H23 109.9 . . ?
O3 C23 H23 109.9 . . ?
C24 C23 H23 109.9 . . ?
C25 C24 C29 120.1(2) . . ?
C25 C24 C23 121.2(2) . . ?
C29 C24 C23 118.67(19) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C33 122.3(2) . . ?
C27 C28 C29 119.1(2) . . ?
C33 C28 C29 118.6(2) . . ?
C30 C29 C28 118.3(2) . . ?
C30 C29 C24 123.3(2) . . ?
C28 C29 C24 118.4(2) . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.028
_database_code_depnum_ccdc_archive 'CCDC 970252'