# Electronic Supplementary Material (ESI) for RSC Advances.
# 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.
#
#  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_compd_3a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 O'
_chemical_formula_sum            'C28 H24 O'
_chemical_formula_weight         376.47

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   8.8110(8)
_cell_length_b                   20.9480(13)
_cell_length_c                   10.5926(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.386(7)
_cell_angle_gamma                90.00
_cell_volume                     1955.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    924
_cell_measurement_theta_min      2.7294
_cell_measurement_theta_max      28.9374

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             825
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'

_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5335
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3176
_reflns_number_gt                1852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_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)+(0.0334P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3176
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.004

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
C17 C -0.1350(3) 0.22979(12) 0.5750(2) 0.0318(7) Uani 1 1 d . . .
C23 C -0.2412(4) 0.28452(14) 0.5425(2) 0.0374(7) Uani 1 1 d . . .
C11 C 0.1789(3) 0.17185(13) 0.6854(2) 0.0359(7) Uani 1 1 d . . .
C10 C 0.2314(4) 0.35048(13) 0.7070(2) 0.0382(7) Uani 1 1 d . . .
C18 C -0.0958(4) 0.18924(13) 0.4571(2) 0.0411(8) Uani 1 1 d . . .
H18A H -0.0686 0.2177 0.3888 0.049 Uiso 1 1 calc R . .
H18B H -0.0077 0.1632 0.4764 0.049 Uiso 1 1 calc R . .
C5 C 0.0922(4) 0.37521(13) 0.6609(2) 0.0359(7) Uani 1 1 d . . .
C22 C -0.2000(3) 0.18530(13) 0.6785(2) 0.0412(8) Uani 1 1 d . . .
H22A H -0.1181 0.1594 0.7124 0.049 Uiso 1 1 calc R . .
H22B H -0.2384 0.2114 0.7468 0.049 Uiso 1 1 calc R . .
C24 C -0.1715(4) 0.34358(13) 0.5637(2) 0.0366(7) Uani 1 1 d . . .
C28 C -0.3894(4) 0.28291(15) 0.4972(2) 0.0484(8) Uani 1 1 d . . .
H28 H -0.4371 0.2439 0.4834 0.058 Uiso 1 1 calc R . .
C15 C 0.1997(4) 0.07953(15) 0.8199(3) 0.0550(9) Uani 1 1 d . . .
H15 H 0.1854 0.0606 0.8983 0.066 Uiso 1 1 calc R . .
C21 C -0.3255(4) 0.14166(13) 0.6330(2) 0.0459(8) Uani 1 1 d . . .
H21A H -0.4143 0.1671 0.6122 0.055 Uiso 1 1 calc R . .
H21B H -0.3528 0.1127 0.7005 0.055 Uiso 1 1 calc R . .
C20 C -0.2798(4) 0.10318(13) 0.5181(2) 0.0549(9) Uani 1 1 d . . .
H20A H -0.3662 0.0786 0.4882 0.066 Uiso 1 1 calc R . .
H20B H -0.2001 0.0734 0.5416 0.066 Uiso 1 1 calc R . .
C6 C 0.0735(4) 0.44259(13) 0.6663(2) 0.0514(9) Uani 1 1 d . . .
H6 H -0.0174 0.4605 0.6387 0.062 Uiso 1 1 calc R . .
C12 C 0.2438(4) 0.13625(14) 0.5892(2) 0.0457(8) Uani 1 1 d . . .
H12 H 0.2618 0.1553 0.5114 0.055 Uiso 1 1 calc R . .
C14 C 0.2605(4) 0.04461(15) 0.7227(3) 0.0593(10) Uani 1 1 d . . .
H14 H 0.2870 0.0021 0.7348 0.071 Uiso 1 1 calc R . .
C19 C -0.2240(4) 0.14595(13) 0.4125(2) 0.0491(9) Uani 1 1 d . . .
H19A H -0.3075 0.1719 0.3815 0.059 Uiso 1 1 calc R . .
H19B H -0.1886 0.1197 0.3432 0.059 Uiso 1 1 calc R . .
C9 C 0.3468(4) 0.39237(14) 0.7506(2) 0.0503(9) Uani 1 1 d . . .
H9 H 0.4390 0.3759 0.7788 0.060 Uiso 1 1 calc R . .
C7 C 0.1846(4) 0.48139(15) 0.7107(3) 0.0611(10) Uani 1 1 d . . .
H7 H 0.1679 0.5252 0.7139 0.073 Uiso 1 1 calc R . .
C16 C 0.1601(4) 0.14209(13) 0.8018(2) 0.0443(8) Uani 1 1 d . . .
H16 H 0.1199 0.1652 0.8686 0.053 Uiso 1 1 calc R . .
C13 C 0.2819(4) 0.07318(15) 0.6075(3) 0.0573(9) Uani 1 1 d . . .
H13 H 0.3224 0.0497 0.5412 0.069 Uiso 1 1 calc R . .
C25 C -0.2484(4) 0.39957(14) 0.5343(2) 0.0517(9) Uani 1 1 d . . .
H25 H -0.2006 0.4388 0.5449 0.062 Uiso 1 1 calc R . .
C8 C 0.3233(4) 0.45700(15) 0.7514(3) 0.0597(10) Uani 1 1 d . . .
H8 H 0.3996 0.4844 0.7791 0.072 Uiso 1 1 calc R . .
C27 C -0.4665(4) 0.33925(16) 0.4726(2) 0.0563(9) Uani 1 1 d . . .
H27 H -0.5667 0.3379 0.4445 0.068 Uiso 1 1 calc R . .
C26 C -0.3959(4) 0.39712(16) 0.4894(2) 0.0582(10) Uani 1 1 d . . .
H26 H -0.4474 0.4347 0.4705 0.070 Uiso 1 1 calc R . .
O1 O 0.3880(2) 0.26392(9) 0.75994(19) 0.0565(6) Uani 1 1 d . . .
H1 H 0.3903 0.2248 0.7623 0.085 Uiso 1 1 calc R . .
C4 C -0.0196(4) 0.33160(12) 0.6163(2) 0.0350(7) Uani 1 1 d . . .
C3 C 0.0045(3) 0.26613(12) 0.6223(2) 0.0315(7) Uani 1 1 d . . .
C2 C 0.1430(3) 0.24068(12) 0.6702(2) 0.0335(7) Uani 1 1 d . . .
C1 C 0.2515(4) 0.28357(14) 0.7104(2) 0.0390(8) Uani 1 1 d . . .


_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
C17 C23 1.518(4) . ?
C17 C3 1.527(4) . ?
C17 C18 1.551(3) . ?
C17 C22 1.551(3) . ?
C23 C28 1.389(4) . ?
C23 C24 1.398(4) . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C11 C2 1.485(3) . ?
C10 C1 1.413(4) . ?
C10 C5 1.415(4) . ?
C10 C9 1.418(4) . ?
C18 C19 1.521(4) . ?
C5 C4 1.422(4) . ?
C5 C6 1.422(4) . ?
C22 C21 1.512(4) . ?
C24 C25 1.389(4) . ?
C24 C4 1.468(4) . ?
C28 C27 1.386(4) . ?
C15 C16 1.369(4) . ?
C15 C14 1.375(4) . ?
C21 C20 1.517(3) . ?
C20 C19 1.517(3) . ?
C6 C7 1.354(4) . ?
C12 C13 1.377(4) . ?
C14 C13 1.373(4) . ?
C9 C8 1.370(4) . ?
C7 C8 1.390(4) . ?
C25 C26 1.382(4) . ?
C27 C26 1.374(4) . ?
O1 C1 1.372(3) . ?
C4 C3 1.389(3) . ?
C3 C2 1.422(4) . ?
C2 C1 1.377(4) . ?

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
C23 C17 C3 101.0(2) . . ?
C23 C17 C18 111.79(19) . . ?
C3 C17 C18 110.7(2) . . ?
C23 C17 C22 112.6(2) . . ?
C3 C17 C22 111.58(19) . . ?
C18 C17 C22 109.0(2) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 C17 129.6(3) . . ?
C24 C23 C17 111.2(3) . . ?
C12 C11 C16 117.5(3) . . ?
C12 C11 C2 122.0(2) . . ?
C16 C11 C2 120.3(2) . . ?
C1 C10 C5 118.7(3) . . ?
C1 C10 C9 121.1(3) . . ?
C5 C10 C9 120.2(3) . . ?
C19 C18 C17 114.1(2) . . ?
C10 C5 C4 118.4(3) . . ?
C10 C5 C6 116.7(3) . . ?
C4 C5 C6 124.8(3) . . ?
C21 C22 C17 114.2(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C4 132.2(3) . . ?
C23 C24 C4 107.9(2) . . ?
C27 C28 C23 120.2(3) . . ?
C16 C15 C14 120.3(3) . . ?
C22 C21 C20 112.3(3) . . ?
C21 C20 C19 111.5(2) . . ?
C7 C6 C5 121.7(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C14 C15 119.3(3) . . ?
C20 C19 C18 111.5(2) . . ?
C8 C9 C10 120.4(3) . . ?
C6 C7 C8 121.3(3) . . ?
C15 C16 C11 121.4(3) . . ?
C14 C13 C12 120.6(3) . . ?
C26 C25 C24 120.1(3) . . ?
C9 C8 C7 119.6(3) . . ?
C26 C27 C28 120.4(3) . . ?
C27 C26 C25 120.1(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 C24 108.9(3) . . ?
C5 C4 C24 130.1(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 C17 110.8(3) . . ?
C2 C3 C17 128.1(2) . . ?
C1 C2 C3 117.3(2) . . ?
C1 C2 C11 116.9(3) . . ?
C3 C2 C11 125.8(3) . . ?
O1 C1 C2 121.8(3) . . ?
O1 C1 C10 114.6(3) . . ?
C2 C1 C10 123.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full ?
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 952109'
#######################################################################
#
#                 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_compd_4l

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H28 O4'
_chemical_formula_weight         536.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   10.5694(14)
_cell_length_b                   16.183(4)
_cell_length_c                   16.088(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.002(16)
_cell_angle_gamma                90.00
_cell_volume                     2751.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1307
_cell_measurement_theta_min      3.4040
_cell_measurement_theta_max      24.8640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'

_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7007
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.8179
_diffrn_reflns_theta_max         28.9800
_reflns_number_total             4417
_reflns_number_gt                2462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_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)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4417
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_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
O2 O 0.48887(12) 0.08167(11) 0.16449(10) 0.0470(5) Uani 1 1 d . . .
O3 O 0.53554(14) -0.05335(13) 0.15385(12) 0.0706(6) Uani 1 1 d . . .
C31 C 0.5655(2) 0.01484(19) 0.17388(16) 0.0475(7) Uani 1 1 d . . .
C1 C 0.1876(2) 0.10754(16) 0.04296(16) 0.0427(7) Uani 1 1 d . . .
C7 C 0.31816(19) 0.10097(16) 0.07443(15) 0.0444(7) Uani 1 1 d . . .
H7 H 0.3797 0.1238 0.0408 0.053 Uiso 1 1 calc R . .
C8 C 0.35977(19) 0.06691(16) 0.14429(16) 0.0414(6) Uani 1 1 d . . .
C17 C 0.39035(19) 0.08009(16) 0.33207(14) 0.0390(6) Uani 1 1 d . . .
C3 C -0.0390(2) 0.10204(17) 0.05641(17) 0.0512(7) Uani 1 1 d . . .
H3 H -0.1088 0.0911 0.0890 0.061 Uiso 1 1 calc R . .
C9 C 0.29096(19) 0.01954(16) 0.20474(16) 0.0415(6) Uani 1 1 d . . .
H9 H 0.2303 -0.0168 0.1836 0.050 Uiso 1 1 calc R . .
O1 O -0.17139(15) 0.13473(14) -0.06314(11) 0.0769(7) Uani 1 1 d . . .
O4 O 0.16291(14) 0.19063(13) 0.30475(12) 0.0731(6) Uani 1 1 d . . .
C11 C 0.23711(19) -0.03809(17) 0.34005(16) 0.0412(6) Uani 1 1 d . . .
C10 C 0.30423(18) 0.02191(15) 0.28694(16) 0.0371(6) Uani 1 1 d . . .
C24 C 0.2937(2) 0.25872(16) 0.21067(16) 0.0450(7) Uani 1 1 d . . .
C23 C 0.2700(2) 0.20457(17) 0.28184(17) 0.0481(7) Uani 1 1 d . . .
C12 C 0.2259(2) -0.12006(18) 0.31812(18) 0.0593(8) Uani 1 1 d . . .
H12 H 0.2572 -0.1379 0.2675 0.071 Uiso 1 1 calc R . .
C18 C 0.48831(19) 0.04727(18) 0.37972(15) 0.0515(7) Uani 1 1 d . . .
H18 H 0.4964 -0.0098 0.3841 0.062 Uiso 1 1 calc R . .
C22 C 0.3789(2) 0.16561(17) 0.32745(15) 0.0431(7) Uani 1 1 d . . .
C16 C 0.18803(19) -0.01366(18) 0.41479(16) 0.0504(7) Uani 1 1 d . . .
H16 H 0.1936 0.0415 0.4305 0.060 Uiso 1 1 calc R . .
C32 C 0.6885(2) 0.03816(19) 0.21237(15) 0.0470(7) Uani 1 1 d . . .
C37 C 0.7176(2) 0.1186(2) 0.23409(16) 0.0585(8) Uani 1 1 d . . .
H37 H 0.6600 0.1607 0.2226 0.070 Uiso 1 1 calc R . .
C29 C 0.4146(2) 0.27664(17) 0.18446(17) 0.0514(7) Uani 1 1 d . . .
H29 H 0.4840 0.2571 0.2148 0.062 Uiso 1 1 calc R . .
C2 C 0.0820(2) 0.09443(17) 0.08962(16) 0.0494(7) Uani 1 1 d . . .
H2 H 0.0922 0.0800 0.1453 0.059 Uiso 1 1 calc R . .
C28 C 0.4333(2) 0.32259(19) 0.11458(18) 0.0628(9) Uani 1 1 d . . .
H28 H 0.5152 0.3347 0.0982 0.075 Uiso 1 1 calc R . .
C6 C 0.1678(2) 0.1331(2) -0.03774(17) 0.0667(9) Uani 1 1 d . . .
H6 H 0.2371 0.1448 -0.0705 0.080 Uiso 1 1 calc R . .
C4 C -0.0554(2) 0.12567(18) -0.02423(18) 0.0538(7) Uani 1 1 d . . .
C15 C 0.1308(2) -0.0695(2) 0.46681(18) 0.0616(9) Uani 1 1 d . . .
H15 H 0.0979 -0.0519 0.5170 0.074 Uiso 1 1 calc R . .
C25 C 0.1923(2) 0.28842(19) 0.16371(19) 0.0600(8) Uani 1 1 d . . .
H25 H 0.1101 0.2771 0.1800 0.072 Uiso 1 1 calc R . .
C19 C 0.5741(2) 0.0973(2) 0.42083(17) 0.0631(9) Uani 1 1 d . . .
H19 H 0.6396 0.0742 0.4524 0.076 Uiso 1 1 calc R . .
C14 C 0.1225(2) -0.1508(2) 0.4443(2) 0.0746(11) Uani 1 1 d . . .
H14 H 0.0851 -0.1888 0.4796 0.090 Uiso 1 1 calc R . .
C33 C 0.7736(2) -0.0227(2) 0.23069(17) 0.0662(9) Uani 1 1 d . . .
H33 H 0.7545 -0.0773 0.2174 0.079 Uiso 1 1 calc R . .
C30 C -0.2802(2) 0.1160(2) -0.01693(19) 0.0755(10) Uani 1 1 d . . .
H30A H -0.2731 0.0610 0.0050 0.113 Uiso 1 1 calc R . .
H30B H -0.3539 0.1197 -0.0525 0.113 Uiso 1 1 calc R . .
H30C H -0.2875 0.1547 0.0280 0.113 Uiso 1 1 calc R . .
C21 C 0.4659(2) 0.21576(19) 0.36904(17) 0.0569(8) Uani 1 1 d . . .
H21 H 0.4587 0.2729 0.3657 0.068 Uiso 1 1 calc R . .
C36 C 0.8317(2) 0.1368(2) 0.27284(17) 0.0698(9) Uani 1 1 d . . .
H36 H 0.8508 0.1910 0.2873 0.084 Uiso 1 1 calc R . .
C13 C 0.1688(2) -0.1762(2) 0.3703(2) 0.0719(9) Uani 1 1 d . . .
H13 H 0.1622 -0.2314 0.3547 0.086 Uiso 1 1 calc R . .
C27 C 0.3326(3) 0.3509(2) 0.06859(18) 0.0723(9) Uani 1 1 d . . .
H27 H 0.3456 0.3813 0.0204 0.087 Uiso 1 1 calc R . .
C20 C 0.5624(3) 0.1808(2) 0.41495(17) 0.0655(9) Uani 1 1 d . . .
H20 H 0.6207 0.2146 0.4424 0.079 Uiso 1 1 calc R . .
C5 C 0.0476(2) 0.1419(2) -0.07123(17) 0.0739(10) Uani 1 1 d . . .
H5 H 0.0368 0.1590 -0.1261 0.089 Uiso 1 1 calc R . .
C35 C 0.9163(2) 0.0755(2) 0.28994(18) 0.0705(10) Uani 1 1 d . . .
H35 H 0.9932 0.0878 0.3160 0.085 Uiso 1 1 calc R . .
C26 C 0.2119(3) 0.3339(2) 0.0941(2) 0.0753(10) Uani 1 1 d . . .
H26 H 0.1430 0.3538 0.0634 0.090 Uiso 1 1 calc R . .
C34 C 0.8882(2) -0.0039(2) 0.26890(19) 0.0784(11) Uani 1 1 d . . .
H34 H 0.9463 -0.0457 0.2803 0.094 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
O2 C31 1.358(3) . ?
O2 C8 1.417(2) . ?
O3 C31 1.191(3) . ?
C31 C32 1.479(3) . ?
C1 C2 1.372(3) . ?
C1 C6 1.375(3) . ?
C1 C7 1.465(3) . ?
C7 C8 1.320(3) . ?
C8 C9 1.445(3) . ?
C17 C18 1.383(3) . ?
C17 C22 1.391(3) . ?
C17 C10 1.490(3) . ?
C3 C4 1.361(3) . ?
C3 C2 1.383(3) . ?
C9 C10 1.328(3) . ?
O1 C4 1.374(3) . ?
O1 C30 1.413(3) . ?
O4 C23 1.218(2) . ?
C11 C16 1.376(3) . ?
C11 C12 1.377(4) . ?
C11 C10 1.482(3) . ?
C24 C29 1.383(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.467(3) . ?
C23 C22 1.494(3) . ?
C12 C13 1.383(4) . ?
C18 C19 1.376(3) . ?
C22 C21 1.390(3) . ?
C16 C15 1.379(3) . ?
C32 C33 1.363(3) . ?
C32 C37 1.381(4) . ?
C37 C36 1.379(3) . ?
C29 C28 1.365(3) . ?
C28 C27 1.364(3) . ?
C6 C5 1.378(3) . ?
C4 C5 1.362(3) . ?
C15 C14 1.367(4) . ?
C25 C26 1.360(4) . ?
C19 C20 1.360(4) . ?
C14 C13 1.359(4) . ?
C33 C34 1.382(3) . ?
C21 C20 1.371(3) . ?
C36 C35 1.360(4) . ?
C27 C26 1.374(3) . ?
C35 C34 1.360(4) . ?

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
C31 O2 C8 117.5(2) . . ?
O3 C31 O2 123.5(2) . . ?
O3 C31 C32 125.3(3) . . ?
O2 C31 C32 111.2(2) . . ?
C2 C1 C6 116.8(2) . . ?
C2 C1 C7 124.7(2) . . ?
C6 C1 C7 118.4(2) . . ?
C8 C7 C1 128.5(2) . . ?
C7 C8 O2 115.5(2) . . ?
C7 C8 C9 129.1(2) . . ?
O2 C8 C9 115.4(2) . . ?
C18 C17 C22 118.4(2) . . ?
C18 C17 C10 118.2(2) . . ?
C22 C17 C10 123.4(2) . . ?
C4 C3 C2 119.7(2) . . ?
C10 C9 C8 127.5(2) . . ?
C4 O1 C30 117.7(2) . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C10 120.5(3) . . ?
C12 C11 C10 121.5(3) . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 C17 123.8(2) . . ?
C11 C10 C17 115.3(2) . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C23 122.3(2) . . ?
C25 C24 C23 119.4(2) . . ?
O4 C23 C24 121.3(2) . . ?
O4 C23 C22 119.0(2) . . ?
C24 C23 C22 119.7(2) . . ?
C11 C12 C13 120.9(3) . . ?
C19 C18 C17 121.4(3) . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 C23 119.2(2) . . ?
C17 C22 C23 120.8(2) . . ?
C11 C16 C15 121.2(3) . . ?
C33 C32 C37 118.9(2) . . ?
C33 C32 C31 118.6(3) . . ?
C37 C32 C31 122.4(3) . . ?
C36 C37 C32 120.3(3) . . ?
C28 C29 C24 120.9(2) . . ?
C1 C2 C3 122.0(2) . . ?
C27 C28 C29 120.4(3) . . ?
C1 C6 C5 121.6(2) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 O1 124.2(3) . . ?
C5 C4 O1 116.2(3) . . ?
C14 C15 C16 119.8(3) . . ?
C26 C25 C24 120.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C13 C14 C15 120.0(3) . . ?
C32 C33 C34 120.4(3) . . ?
C20 C21 C22 119.9(3) . . ?
C35 C36 C37 120.2(3) . . ?
C14 C13 C12 120.1(3) . . ?
C28 C27 C26 119.4(3) . . ?
C19 C20 C21 120.9(3) . . ?
C4 C5 C6 120.2(3) . . ?
C34 C35 C36 119.9(3) . . ?
C25 C26 C27 120.6(3) . . ?
C35 C34 C33 120.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.8934
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.031


_database_code_depnum_ccdc_archive 'CCDC 952110'
