# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4ab
_database_code_depnum_ccdc_archive 'CCDC 1061733'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 O'
_chemical_formula_weight         362.45

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   8.7294(17)
_cell_length_b                   9.0226(18)
_cell_length_c                   13.246(3)
_cell_angle_alpha                89.48(3)
_cell_angle_beta                 79.49(3)
_cell_angle_gamma                89.81(3)
_cell_volume                     1025.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blockS
_exptl_crystal_colour            paleyellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'

_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            10733
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.06
_reflns_number_total             4022
_reflns_number_gt                3027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0746P)²+0.0953P] where P=(Fo²+2Fc²)/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_number_reflns         4022
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C10 C 0.14739(19) 0.30035(16) 0.74004(12) 0.0591(4) Uani 1 1 d . . .
C11 C 0.08661(17) 0.15976(15) 0.77845(11) 0.0531(4) Uani 1 1 d . . .
C19 C 0.36184(17) 0.66180(15) 0.81808(11) 0.0522(3) Uani 1 1 d . . .
C8 C 0.26747(17) 0.55176(15) 0.66230(11) 0.0533(4) Uani 1 1 d . . .
C4 C 0.28807(17) 0.72268(15) 0.50645(11) 0.0515(4) Uani 1 1 d . . .
C13 C -0.09261(18) -0.04133(17) 0.77798(12) 0.0611(4) Uani 1 1 d . . .
H13 H -0.1753 -0.0829 0.7528 0.073 Uiso 1 1 calc R . .
C9 C 0.20167(18) 0.41710(16) 0.70897(12) 0.0565(4) Uani 1 1 d . . .
C3 C 0.19031(19) 0.83974(16) 0.54164(12) 0.0614(4) Uani 1 1 d . . .
H3 H 0.1058 0.8240 0.5945 0.074 Uiso 1 1 calc R . .
C12 C -0.03748(19) 0.09539(16) 0.74233(12) 0.0607(4) Uani 1 1 d . . .
H12 H -0.0834 0.1453 0.6937 0.073 Uiso 1 1 calc R . .
C16 C 0.15203(19) 0.08281(17) 0.85102(12) 0.0614(4) Uani 1 1 d . . .
H16 H 0.2350 0.1241 0.8761 0.074 Uiso 1 1 calc R . .
C18 C 0.33964(17) 0.65335(15) 0.71212(11) 0.0543(4) Uani 1 1 d . . .
H18 H 0.3829 0.7321 0.6709 0.065 Uiso 1 1 calc R . .
C7 C 0.25821(18) 0.57204(15) 0.55234(11) 0.0545(4) Uani 1 1 d . . .
C14 C -0.02770(17) -0.11845(16) 0.85046(12) 0.0554(4) Uani 1 1 d . . .
C24 C 0.45920(18) 0.77191(17) 0.84363(12) 0.0611(4) Uani 1 1 d . . .
H24 H 0.5125 0.8324 0.7917 0.073 Uiso 1 1 calc R . .
C1 C 0.3425(2) 1.00418(18) 0.42212(12) 0.0650(4) Uani 1 1 d . . .
H1 H 0.3606 1.0987 0.3939 0.078 Uiso 1 1 calc R . .
C5 C 0.41369(19) 0.74962(18) 0.42821(11) 0.0600(4) Uani 1 1 d . . .
H5 H 0.4803 0.6723 0.4033 0.072 Uiso 1 1 calc R . .
C22 C 0.40289(19) 0.70734(18) 1.02269(12) 0.0606(4) Uani 1 1 d . . .
C20 C 0.2864(2) 0.57357(16) 0.89887(12) 0.0622(4) Uani 1 1 d . . .
H20 H 0.2215 0.4975 0.8856 0.075 Uiso 1 1 calc R . .
C6 C 0.4409(2) 0.89013(19) 0.38681(12) 0.0666(4) Uani 1 1 d . . .
H6 H 0.5263 0.9073 0.3348 0.080 Uiso 1 1 calc R . .
C23 C 0.47929(19) 0.79425(18) 0.94326(13) 0.0640(4) Uani 1 1 d . . .
H23 H 0.5454 0.8691 0.9570 0.077 Uiso 1 1 calc R . .
C15 C 0.09585(18) -0.05393(17) 0.88647(12) 0.0608(4) Uani 1 1 d . . .
H15 H 0.1413 -0.1038 0.9353 0.073 Uiso 1 1 calc R . .
C21 C 0.3069(2) 0.59757(18) 0.99813(13) 0.0673(4) Uani 1 1 d . . .
H21 H 0.2540 0.5375 1.0504 0.081 Uiso 1 1 calc R . .
C17 C -0.0872(2) -0.26891(18) 0.88760(15) 0.0741(5) Uani 1 1 d . . .
H17A H -0.0480 -0.3415 0.8368 0.111 Uiso 1 1 calc R . .
H17B H -0.1990 -0.2687 0.8991 0.111 Uiso 1 1 calc R . .
H17C H -0.0527 -0.2926 0.9506 0.111 Uiso 1 1 calc R . .
C26 C 0.2257(2) 0.45688(18) 0.49526(13) 0.0708(5) Uani 1 1 d . . .
H26 H 0.2147 0.3642 0.5270 0.085 Uiso 1 1 calc R . .
C2 C 0.2171(2) 0.97892(17) 0.49915(13) 0.0667(4) Uani 1 1 d . . .
H2 H 0.1499 1.0564 0.5228 0.080 Uiso 1 1 calc R . .
C27 C 0.2066(3) 0.4649(2) 0.38948(15) 0.0840(6) Uani 1 1 d . . .
H27 H 0.2033 0.5579 0.3591 0.101 Uiso 1 1 calc R . .
O1 O 0.1946(3) 0.35675(16) 0.33822(12) 0.1265(7) Uani 1 1 d . . .
C25 C 0.4217(2) 0.7318(2) 1.13238(14) 0.0832(5) Uani 1 1 d . . .
H25A H 0.3313 0.6954 1.1781 0.125 Uiso 1 1 calc R . .
H25B H 0.4334 0.8358 1.1435 0.125 Uiso 1 1 calc R . .
H25C H 0.5124 0.6797 1.1452 0.125 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
C10 C9 1.195(2) . ?
C10 C11 1.430(2) . ?
C11 C16 1.385(2) . ?
C11 C12 1.392(2) . ?
C19 C24 1.393(2) . ?
C19 C20 1.394(2) . ?
C19 C18 1.454(2) . ?
C8 C18 1.356(2) . ?
C8 C9 1.432(2) . ?
C8 C7 1.483(2) . ?
C4 C5 1.385(2) . ?
C4 C3 1.385(2) . ?
C4 C7 1.488(2) . ?
C13 C12 1.373(2) . ?
C13 C14 1.382(2) . ?
C3 C2 1.374(2) . ?
C16 C15 1.376(2) . ?
C7 C26 1.351(2) . ?
C14 C15 1.388(2) . ?
C14 C17 1.501(2) . ?
C24 C23 1.379(2) . ?
C1 C6 1.368(2) . ?
C1 C2 1.371(2) . ?
C5 C6 1.381(2) . ?
C22 C23 1.378(2) . ?
C22 C21 1.378(2) . ?
C22 C25 1.510(2) . ?
C20 C21 1.378(2) . ?
C26 C27 1.442(3) . ?
C27 O1 1.209(2) . ?

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
C9 C10 C11 178.27(18) . . ?
C16 C11 C12 118.36(14) . . ?
C16 C11 C10 120.72(14) . . ?
C12 C11 C10 120.91(14) . . ?
C24 C19 C20 116.29(14) . . ?
C24 C19 C18 118.25(13) . . ?
C20 C19 C18 125.36(14) . . ?
C18 C8 C9 123.52(14) . . ?
C18 C8 C7 120.89(13) . . ?
C9 C8 C7 115.55(13) . . ?
C5 C4 C3 118.43(14) . . ?
C5 C4 C7 121.15(14) . . ?
C3 C4 C7 120.42(13) . . ?
C12 C13 C14 121.38(15) . . ?
C10 C9 C8 174.66(16) . . ?
C2 C3 C4 120.59(15) . . ?
C13 C12 C11 120.44(15) . . ?
C15 C16 C11 120.81(15) . . ?
C8 C18 C19 131.85(14) . . ?
C26 C7 C8 121.03(14) . . ?
C26 C7 C4 121.04(14) . . ?
C8 C7 C4 117.92(12) . . ?
C13 C14 C15 118.07(14) . . ?
C13 C14 C17 120.91(15) . . ?
C15 C14 C17 121.01(15) . . ?
C23 C24 C19 122.25(15) . . ?
C6 C1 C2 119.90(15) . . ?
C6 C5 C4 120.63(15) . . ?
C23 C22 C21 117.23(15) . . ?
C23 C22 C25 121.64(16) . . ?
C21 C22 C25 121.13(16) . . ?
C21 C20 C19 120.88(15) . . ?
C1 C6 C5 120.10(15) . . ?
C22 C23 C24 120.97(15) . . ?
C16 C15 C14 120.95(15) . . ?
C20 C21 C22 122.38(15) . . ?
C7 C26 C27 125.81(16) . . ?
C1 C2 C3 120.35(16) . . ?
O1 C27 C26 123.32(19) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.042
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compd5aa
_database_code_depnum_ccdc_archive 'CCDC 1061734'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 O'
_chemical_formula_weight         336.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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)/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                   20.9391(5)
_cell_length_b                   19.6321(4)
_cell_length_c                   19.0212(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.008(2)
_cell_angle_gamma                90.00
_cell_volume                     7722.8(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91023
_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     1.54184
_diffrn_radiation_type           CuK\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         'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_decay_%        none
_diffrn_reflns_number            39574
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         71.74
_reflns_number_total             14836
_reflns_number_gt                10576
_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)+(0.0699P)²+1.9019P] where P=(Fo²+2Fc²)/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_number_reflns         14836
_refine_ls_number_parameters     945
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.013
_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 0.33207(8) 0.47782(9) 0.37284(12) 0.0780(5) Uani 1 1 d D . .
H2 H 0.3541(11) 0.477(2) 0.3938(15) 0.117 Uiso 1 1 d D . .
C8 C 0.69072(9) 0.71786(9) 0.46891(10) 0.0506(4) Uani 1 1 d . . .
C29 C 0.33290(9) 0.68694(9) 0.31408(10) 0.0497(4) Uani 1 1 d . . .
O1 O 0.55427(10) 0.53675(10) 0.52406(14) 0.0972(6) Uani 1 1 d D . .
H1 H 0.568(2) 0.528(2) 0.5501(13) 0.146 Uiso 1 1 d D . .
C9 C 0.73697(9) 0.66447(9) 0.46542(11) 0.0565(5) Uani 1 1 d . . .
C17 C 0.70272(9) 0.78384(9) 0.45556(11) 0.0548(5) Uani 1 1 d . . .
H17 H 0.6684 0.8132 0.4586 0.066 Uiso 1 1 calc R . .
C84 C 0.98044(9) 0.77742(10) 0.26458(11) 0.0552(5) Uani 1 1 d . . .
C4 C 0.58237(8) 0.74855(9) 0.50842(10) 0.0484(4) Uani 1 1 d . . .
C32 C 0.38582(9) 0.63766(9) 0.30644(10) 0.0500(4) Uani 1 1 d . . .
C42 C 0.45404(9) 0.73290(10) 0.27658(10) 0.0530(4) Uani 1 1 d . . .
H42 H 0.4177 0.7592 0.2800 0.064 Uiso 1 1 calc R . .
C83 C 0.93232(9) 0.72640(9) 0.24424(11) 0.0525(4) Uani 1 1 d . . .
C85 C 1.01898(9) 0.82181(10) 0.28078(12) 0.0599(5) Uani 1 1 d . . .
C82 C 0.86509(9) 0.75138(10) 0.22201(11) 0.0558(5) Uani 1 1 d . . .
C36 C 0.57619(9) 0.51898(10) 0.25414(12) 0.0587(5) Uani 1 1 d . . .
C43 C 0.51007(9) 0.77105(9) 0.26073(10) 0.0519(4) Uani 1 1 d . . .
C33 C 0.44685(9) 0.66549(9) 0.28704(10) 0.0501(4) Uani 1 1 d . . .
C34 C 0.49592(9) 0.61648(10) 0.27774(11) 0.0555(5) Uani 1 1 d . . .
C49 C 0.37777(10) 0.57117(10) 0.31677(12) 0.0606(5) Uani 1 1 d . . .
H49 H 0.4124 0.5426 0.3125 0.073 Uiso 1 1 calc R . .
C11 C 0.82113(10) 0.56542(10) 0.46300(13) 0.0606(5) Uani 1 1 d . . .
C10 C 0.77327(10) 0.61776(10) 0.46392(13) 0.0627(5) Uani 1 1 d . . .
C7 C 0.62671(9) 0.69612(9) 0.48596(10) 0.0517(4) Uani 1 1 d . . .
C93 C 1.00616(9) 0.62138(10) 0.25971(11) 0.0567(5) Uani 1 1 d . . .
C79 C 0.81254(9) 0.69993(9) 0.20754(11) 0.0550(5) Uani 1 1 d . . .
C35 C 0.53265(10) 0.57212(10) 0.26798(12) 0.0594(5) Uani 1 1 d . . .
C48 C 0.49891(10) 0.83361(10) 0.22641(12) 0.0611(5) Uani 1 1 d . . .
H48 H 0.4567 0.8494 0.2147 0.073 Uiso 1 1 calc R . .
C18 C 0.76046(10) 0.81690(10) 0.43720(12) 0.0587(5) Uani 1 1 d . . .
C92 C 0.94564(9) 0.65922(10) 0.24392(11) 0.0566(5) Uani 1 1 d . . .
H92 H 0.9094 0.6318 0.2312 0.068 Uiso 1 1 calc R . .
C24 C 0.60871(10) 0.63092(10) 0.48096(13) 0.0672(6) Uani 1 1 d . . .
H24 H 0.6379 0.6001 0.4667 0.081 Uiso 1 1 calc R . .
C86 C 1.06790(10) 0.87238(10) 0.30067(14) 0.0697(6) Uani 1 1 d . . .
C44 C 0.57372(10) 0.75032(11) 0.28019(13) 0.0658(5) Uani 1 1 d . . .
H44 H 0.5826 0.7091 0.3038 0.079 Uiso 1 1 calc R . .
C99 C 0.85081(10) 0.81722(11) 0.21506(15) 0.0785(7) Uani 1 1 d . . .
H99 H 0.8847 0.8482 0.2241 0.094 Uiso 1 1 calc R . .
O4 O 0.78043(10) 0.90205(11) 0.16379(18) 0.1413(11) Uani 1 1 d . . .
H4 H 0.7423 0.9120 0.1511 0.212 Uiso 1 1 calc R . .
C5 C 0.59622(11) 0.77892(11) 0.57479(12) 0.0634(5) Uani 1 1 d . . .
H5 H 0.6349 0.7689 0.6041 0.076 Uiso 1 1 calc R . .
C78 C 0.77843(10) 0.68044(11) 0.26092(13) 0.0679(6) Uani 1 1 d . . .
H78 H 0.7890 0.6992 0.3061 0.082 Uiso 1 1 calc R . .
C28 C 0.28429(11) 0.70052(12) 0.25797(13) 0.0694(6) Uani 1 1 d . . .
H28 H 0.2849 0.6796 0.2142 0.083 Uiso 1 1 calc R . .
C80 C 0.79545(11) 0.67194(12) 0.14056(13) 0.0710(6) Uani 1 1 d . . .
H80 H 0.8176 0.6844 0.1038 0.085 Uiso 1 1 calc R . .
C47 C 0.54894(12) 0.87233(11) 0.20962(14) 0.0741(6) Uani 1 1 d . . .
H47 H 0.5404 0.9132 0.1851 0.089 Uiso 1 1 calc R . .
C25 C 0.54628(11) 0.60317(11) 0.49613(16) 0.0793(7) Uani 1 1 d . . .
H25A H 0.5295 0.6325 0.5300 0.095 Uiso 1 1 calc R . .
H25B H 0.5152 0.6025 0.4526 0.095 Uiso 1 1 calc R . .
C3 C 0.52495(10) 0.76524(11) 0.46596(13) 0.0660(5) Uani 1 1 d . . .
H3 H 0.5147 0.7459 0.4210 0.079 Uiso 1 1 calc R . .
C30 C 0.33092(12) 0.71889(11) 0.37788(12) 0.0701(6) Uani 1 1 d . . .
H30 H 0.3636 0.7111 0.4161 0.084 Uiso 1 1 calc R . .
C98 C 1.00257(11) 0.55076(11) 0.25248(14) 0.0737(6) Uani 1 1 d . . .
H98 H 0.9624 0.5304 0.2393 0.088 Uiso 1 1 calc R . .
C19 C 0.82131(10) 0.78829(12) 0.44355(15) 0.0742(6) Uani 1 1 d . . .
H19 H 0.8277 0.7440 0.4606 0.089 Uiso 1 1 calc R . .
C45 C 0.62384(11) 0.79030(12) 0.26483(14) 0.0755(6) Uani 1 1 d . . .
H45 H 0.6663 0.7762 0.2789 0.091 Uiso 1 1 calc R . .
C94 C 1.06735(10) 0.64929(12) 0.28023(15) 0.0769(7) Uani 1 1 d . . .
H94 H 1.0719 0.6961 0.2863 0.092 Uiso 1 1 calc R . .
C50 C 0.31826(11) 0.53898(11) 0.33454(14) 0.0727(6) Uani 1 1 d . . .
H50A H 0.2970 0.5704 0.3627 0.087 Uiso 1 1 calc R . .
H50B H 0.2888 0.5296 0.2910 0.087 Uiso 1 1 calc R . .
C26 C 0.23273(12) 0.77480(13) 0.32998(17) 0.0828(8) Uani 1 1 d . . .
H26 H 0.1987 0.8036 0.3356 0.099 Uiso 1 1 calc R . .
C37 C 0.56946(11) 0.48886(12) 0.18780(14) 0.0748(6) Uani 1 1 d . . .
H37 H 0.5372 0.5036 0.1518 0.090 Uiso 1 1 calc R . .
C41 C 0.62483(12) 0.49629(13) 0.30606(14) 0.0768(6) Uani 1 1 d . . .
H41 H 0.6299 0.5156 0.3512 0.092 Uiso 1 1 calc R . .
C46 C 0.61164(12) 0.85079(12) 0.22898(15) 0.0801(7) Uani 1 1 d . . .
H46 H 0.6457 0.8770 0.2179 0.096 Uiso 1 1 calc R . .
C1 C 0.49679(13) 0.83971(12) 0.55585(17) 0.0828(8) Uani 1 1 d . . .
H1A H 0.4681 0.8701 0.5718 0.099 Uiso 1 1 calc R . .
C81 C 0.74528(12) 0.62539(13) 0.12816(16) 0.0839(8) Uani 1 1 d . . .
H81 H 0.7337 0.6069 0.0830 0.101 Uiso 1 1 calc R . .
C95 C 1.12140(11) 0.60801(13) 0.29173(18) 0.0913(9) Uani 1 1 d . . .
H95 H 1.1619 0.6275 0.3054 0.110 Uiso 1 1 calc R . .
C77 C 0.72903(12) 0.63371(13) 0.24795(17) 0.0833(7) Uani 1 1 d . . .
H77 H 0.7068 0.6208 0.2845 0.100 Uiso 1 1 calc R . .
C6 C 0.55354(13) 0.82372(12) 0.59790(14) 0.0790(7) Uani 1 1 d . . .
H6 H 0.5635 0.8433 0.6428 0.095 Uiso 1 1 calc R . .
C2 C 0.48231(11) 0.81072(13) 0.48988(17) 0.0845(8) Uani 1 1 d . . .
H2A H 0.4437 0.8215 0.4609 0.101 Uiso 1 1 calc R . .
C39 C 0.65845(15) 0.41558(13) 0.22647(19) 0.0933(9) Uani 1 1 d . . .
H39 H 0.6860 0.3807 0.2172 0.112 Uiso 1 1 calc R . .
C31 C 0.28056(14) 0.76264(12) 0.38574(14) 0.0844(8) Uani 1 1 d . . .
H31 H 0.2794 0.7838 0.4293 0.101 Uiso 1 1 calc R . .
C27 C 0.23485(12) 0.74468(14) 0.26600(17) 0.0851(7) Uani 1 1 d . . .
H27 H 0.2028 0.7539 0.2275 0.102 Uiso 1 1 calc R . .
C16 C 0.84497(12) 0.52937(13) 0.52334(15) 0.0813(7) Uani 1 1 d . . .
H16 H 0.8281 0.5369 0.5651 0.098 Uiso 1 1 calc R . .
C40 C 0.66616(14) 0.44493(15) 0.29155(18) 0.0930(9) Uani 1 1 d . . .
H40 H 0.6994 0.4306 0.3267 0.112 Uiso 1 1 calc R . .
C91 C 1.10794(11) 0.89188(14) 0.25312(19) 0.0941(9) Uani 1 1 d . . .
H91 H 1.1026 0.8730 0.2077 0.113 Uiso 1 1 calc R . .
C76 C 0.71263(11) 0.60641(12) 0.18214(18) 0.0844(8) Uani 1 1 d . . .
H76 H 0.6792 0.5748 0.1736 0.101 Uiso 1 1 calc R . .
C23 C 0.75408(13) 0.88338(12) 0.41248(19) 0.0975(10) Uani 1 1 d . . .
H23 H 0.7138 0.9044 0.4079 0.117 Uiso 1 1 calc R . .
C97 C 1.05684(13) 0.51051(13) 0.26424(17) 0.0904(8) Uani 1 1 d . . .
H97 H 1.0529 0.4635 0.2592 0.108 Uiso 1 1 calc R . .
C96 C 1.11636(13) 0.53882(14) 0.28328(17) 0.0922(8) Uani 1 1 d . . .
H96 H 1.1531 0.5116 0.2905 0.111 Uiso 1 1 calc R . .
C99A C 0.78404(12) 0.84484(13) 0.1937(2) 0.1185(13) Uani 1 1 d . . .
H99A H 0.7594 0.8124 0.1618 0.142 Uiso 1 1 calc R . .
H99B H 0.7635 0.8480 0.2359 0.142 Uiso 1 1 calc R . .
C38 C 0.61054(15) 0.43686(14) 0.17466(18) 0.0919(9) Uani 1 1 d . . .
H38 H 0.6053 0.4163 0.1301 0.110 Uiso 1 1 calc R . .
C20 C 0.87287(12) 0.82431(14) 0.42493(19) 0.0986(9) Uani 1 1 d . . .
H20 H 0.9133 0.8037 0.4289 0.118 Uiso 1 1 calc R . .
C15 C 0.89364(14) 0.48211(14) 0.52281(18) 0.0942(8) Uani 1 1 d . . .
H15 H 0.9093 0.4581 0.5641 0.113 Uiso 1 1 calc R . .
C89 C 1.1637(2) 0.9658(2) 0.3399(3) 0.159(2) Uani 1 1 d . . .
H89 H 1.1966 0.9971 0.3537 0.191 Uiso 1 1 calc R . .
C14 C 0.91842(14) 0.47064(15) 0.46316(19) 0.0977(9) Uani 1 1 d . . .
H14 H 0.9508 0.4383 0.4629 0.117 Uiso 1 1 calc R . .
C12 C 0.84720(14) 0.55293(15) 0.40277(15) 0.0955(9) Uani 1 1 d . . .
H12 H 0.8318 0.5762 0.3610 0.115 Uiso 1 1 calc R . .
C21 C 0.86526(15) 0.88940(16) 0.4010(2) 0.1152(12) Uani 1 1 d . . .
H21 H 0.9002 0.9136 0.3890 0.138 Uiso 1 1 calc R . .
C87 C 1.07664(16) 0.90063(14) 0.36733(18) 0.1051(10) Uani 1 1 d . . .
H87 H 1.0498 0.8878 0.3996 0.126 Uiso 1 1 calc R . .
C22 C 0.80564(16) 0.91888(15) 0.3946(2) 0.1288(14) Uani 1 1 d . . .
H22 H 0.7999 0.9634 0.3781 0.155 Uiso 1 1 calc R . .
C90 C 1.15617(15) 0.93965(19) 0.2732(3) 0.1331(17) Uani 1 1 d . . .
H90 H 1.1830 0.9535 0.2413 0.160 Uiso 1 1 calc R . .
C13 C 0.89644(16) 0.50587(18) 0.40366(18) 0.1130(11) Uani 1 1 d . . .
H13 H 0.9145 0.4985 0.3627 0.136 Uiso 1 1 calc R . .
C88 C 1.1246(2) 0.94766(19) 0.3869(3) 0.1515(18) Uani 1 1 d . . .
H88 H 1.1301 0.9669 0.4322 0.182 Uiso 1 1 calc R . .
C61 C 0.32104(9) 0.56007(10) 0.05997(11) 0.0560(5) Uani 1 1 d . . .
C58 C 0.18815(10) 0.71132(10) 0.05693(10) 0.0555(5) Uani 1 1 d . . .
C59 C 0.23625(10) 0.65891(10) 0.05822(11) 0.0589(5) Uani 1 1 d . . .
C60 C 0.27373(10) 0.61329(10) 0.05784(11) 0.0601(5) Uani 1 1 d . . .
C57 C 0.12055(10) 0.68785(10) 0.05639(11) 0.0591(5) Uani 1 1 d . . .
C67 C 0.20289(10) 0.77804(10) 0.05511(11) 0.0605(5) Uani 1 1 d . . .
H67 H 0.1678 0.8071 0.0550 0.073 Uiso 1 1 calc R . .
C54 C 0.06753(9) 0.73795(10) 0.03844(11) 0.0570(5) Uani 1 1 d . . .
C68 C 0.26435(10) 0.81269(11) 0.05331(11) 0.0606(5) Uani 1 1 d . . .
C66 C 0.35440(11) 0.53820(12) 0.12444(13) 0.0700(6) Uani 1 1 d . . .
H66 H 0.3463 0.5581 0.1665 0.084 Uiso 1 1 calc R . .
C55 C 0.05383(11) 0.76596(11) -0.02909(12) 0.0679(5) Uani 1 1 d . . .
H55 H 0.0792 0.7545 -0.0633 0.082 Uiso 1 1 calc R . .
C69 C 0.32522(11) 0.78468(12) 0.07462(12) 0.0687(6) Uani 1 1 d . . .
H69 H 0.3288 0.7406 0.0926 0.082 Uiso 1 1 calc R . .
C70 C 0.38052(11) 0.82144(14) 0.06948(14) 0.0780(7) Uani 1 1 d . . .
H70 H 0.4209 0.8018 0.0836 0.094 Uiso 1 1 calc R . .
C53 C 0.02991(12) 0.75728(13) 0.08839(14) 0.0781(7) Uani 1 1 d . . .
H53 H 0.0389 0.7398 0.1343 0.094 Uiso 1 1 calc R . .
C74 C 0.10706(12) 0.62323(12) 0.07132(14) 0.0761(6) Uani 1 1 d . . .
H74 H 0.1420 0.5940 0.0838 0.091 Uiso 1 1 calc R . .
C62 C 0.33405(12) 0.52973(14) -0.00195(14) 0.0790(7) Uani 1 1 d . . .
H62 H 0.3119 0.5437 -0.0458 0.095 Uiso 1 1 calc R . .
C73 C 0.26167(12) 0.87923(12) 0.02816(14) 0.0754(6) Uani 1 1 d . . .
H73 H 0.2216 0.8996 0.0145 0.090 Uiso 1 1 calc R . .
C56 C 0.00303(13) 0.81062(13) -0.04606(15) 0.0832(7) Uani 1 1 d . . .
H56 H -0.0062 0.8287 -0.0917 0.100 Uiso 1 1 calc R . .
C52 C -0.02051(14) 0.80176(15) 0.07144(19) 0.0967(9) Uani 1 1 d . . .
H52 H -0.0456 0.8138 0.1057 0.116 Uiso 1 1 calc R . .
C64 C 0.41200(12) 0.45759(13) 0.06514(19) 0.0894(8) Uani 1 1 d . . .
H64 H 0.4425 0.4230 0.0670 0.107 Uiso 1 1 calc R . .
C65 C 0.39942(12) 0.48718(14) 0.12656(16) 0.0851(7) Uani 1 1 d . . .
H65 H 0.4216 0.4726 0.1702 0.102 Uiso 1 1 calc R . .
C63 C 0.37974(13) 0.47888(15) 0.00121(17) 0.0933(9) Uani 1 1 d . . .
H63 H 0.3886 0.4590 -0.0406 0.112 Uiso 1 1 calc R . .
C51 C -0.03409(12) 0.82842(13) 0.00492(19) 0.0904(8) Uani 1 1 d . . .
H51 H -0.0684 0.8586 -0.0063 0.109 Uiso 1 1 calc R . .
C75 C 0.04107(15) 0.59387(14) 0.06970(19) 0.1010(9) Uani 1 1 d . . .
H75A H 0.0255 0.6055 0.1136 0.121 Uiso 1 1 calc R . .
H75B H 0.0119 0.6142 0.0307 0.121 Uiso 1 1 calc R . .
C72 C 0.31687(14) 0.91576(14) 0.02301(15) 0.0869(7) Uani 1 1 d . . .
H72 H 0.3137 0.9601 0.0055 0.104 Uiso 1 1 calc R . .
C71 C 0.37624(14) 0.88690(15) 0.04356(15) 0.0869(8) Uani 1 1 d . . .
H71 H 0.4136 0.9114 0.0400 0.104 Uiso 1 1 calc R . .
O3 O 0.03989(19) 0.52615(12) 0.0619(3) 0.2001(17) Uani 1 1 d . . .
H3A H 0.0479 0.5163 0.0223 0.300 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 C50 1.411(3) . ?
O2 H2 0.5601(11) . ?
C8 C17 1.351(2) . ?
C8 C9 1.436(3) . ?
C8 C7 1.490(3) . ?
C29 C30 1.373(3) . ?
C29 C28 1.381(3) . ?
C29 C32 1.495(2) . ?
O1 C25 1.408(3) . ?
O1 H1 0.5601(11) . ?
C9 C10 1.194(3) . ?
C17 C18 1.462(3) . ?
C17 H17 0.9300 . ?
C84 C85 1.195(3) . ?
C84 C83 1.430(3) . ?
C4 C3 1.379(3) . ?
C4 C5 1.385(3) . ?
C4 C7 1.493(2) . ?
C32 C49 1.335(3) . ?
C32 C33 1.488(2) . ?
C42 C33 1.350(3) . ?
C42 C43 1.463(3) . ?
C42 H42 0.9300 . ?
C83 C92 1.348(3) . ?
C83 C82 1.488(3) . ?
C85 C86 1.434(3) . ?
C82 C99 1.329(3) . ?
C82 C79 1.487(3) . ?
C36 C41 1.377(3) . ?
C36 C37 1.380(3) . ?
C36 C35 1.437(3) . ?
C43 C44 1.387(3) . ?
C43 C48 1.393(3) . ?
C33 C34 1.439(3) . ?
C34 C35 1.195(3) . ?
C49 C50 1.483(3) . ?
C49 H49 0.9300 . ?
C11 C12 1.366(3) . ?
C11 C16 1.374(3) . ?
C11 C10 1.438(3) . ?
C7 C24 1.334(3) . ?
C93 C94 1.392(3) . ?
C93 C98 1.394(3) . ?
C93 C92 1.459(3) . ?
C79 C80 1.382(3) . ?
C79 C78 1.384(3) . ?
C48 C47 1.372(3) . ?
C48 H48 0.9300 . ?
C18 C19 1.380(3) . ?
C18 C23 1.386(3) . ?
C92 H92 0.9300 . ?
C24 C25 1.486(3) . ?
C24 H24 0.9300 . ?
C86 C87 1.370(4) . ?
C86 C91 1.380(4) . ?
C44 C45 1.378(3) . ?
C44 H44 0.9300 . ?
C99 C99A 1.495(3) . ?
C99 H99 0.9300 . ?
O4 C99A 1.256(3) . ?
O4 H4 0.8200 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C78 C77 1.376(3) . ?
C78 H78 0.9300 . ?
C28 C27 1.377(3) . ?
C28 H28 0.9300 . ?
C80 C81 1.385(3) . ?
C80 H80 0.9300 . ?
C47 C46 1.374(3) . ?
C47 H47 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C3 C2 1.389(3) . ?
C3 H3 0.9300 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9300 . ?
C98 C97 1.373(3) . ?
C98 H98 0.9300 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C45 C46 1.373(3) . ?
C45 H45 0.9300 . ?
C94 C95 1.381(3) . ?
C94 H94 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C26 C27 1.360(4) . ?
C26 C31 1.361(4) . ?
C26 H26 0.9300 . ?
C37 C38 1.383(3) . ?
C37 H37 0.9300 . ?
C41 C40 1.384(3) . ?
C41 H41 0.9300 . ?
C46 H46 0.9300 . ?
C1 C6 1.361(4) . ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
C81 C76 1.371(4) . ?
C81 H81 0.9300 . ?
C95 C96 1.370(4) . ?
C95 H95 0.9300 . ?
C77 C76 1.356(4) . ?
C77 H77 0.9300 . ?
C6 H6 0.9300 . ?
C2 H2A 0.9300 . ?
C39 C40 1.352(4) . ?
C39 C38 1.357(4) . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C16 C15 1.379(3) . ?
C16 H16 0.9300 . ?
C40 H40 0.9300 . ?
C91 C90 1.387(4) . ?
C91 H91 0.9300 . ?
C76 H76 0.9300 . ?
C23 C22 1.372(4) . ?
C23 H23 0.9300 . ?
C97 C96 1.361(4) . ?
C97 H97 0.9300 . ?
C96 H96 0.9300 . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C38 H38 0.9300 . ?
C20 C21 1.358(4) . ?
C20 H20 0.9300 . ?
C15 C14 1.339(4) . ?
C15 H15 0.9300 . ?
C89 C88 1.351(7) . ?
C89 C90 1.356(7) . ?
C89 H89 0.9300 . ?
C14 C13 1.345(4) . ?
C14 H14 0.9300 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C21 C22 1.364(4) . ?
C21 H21 0.9300 . ?
C87 C88 1.372(4) . ?
C87 H87 0.9300 . ?
C22 H22 0.9300 . ?
C90 H90 0.9300 . ?
C13 H13 0.9300 . ?
C88 H88 0.9300 . ?
C61 C66 1.381(3) . ?
C61 C62 1.385(3) . ?
C61 C60 1.436(3) . ?
C58 C67 1.347(3) . ?
C58 C59 1.437(3) . ?
C58 C57 1.487(3) . ?
C59 C60 1.192(3) . ?
C57 C74 1.340(3) . ?
C57 C54 1.483(3) . ?
C67 C68 1.461(3) . ?
C67 H67 0.9300 . ?
C54 C53 1.379(3) . ?
C54 C55 1.385(3) . ?
C68 C69 1.389(3) . ?
C68 C73 1.389(3) . ?
C66 C65 1.372(3) . ?
C66 H66 0.9300 . ?
C55 C56 1.377(3) . ?
C55 H55 0.9300 . ?
C69 C70 1.381(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.374(4) . ?
C70 H70 0.9300 . ?
C53 C52 1.369(4) . ?
C53 H53 0.9300 . ?
C74 C75 1.493(4) . ?
C74 H74 0.9300 . ?
C62 C63 1.378(3) . ?
C62 H62 0.9300 . ?
C73 C72 1.377(3) . ?
C73 H73 0.9300 . ?
C56 C51 1.379(4) . ?
C56 H56 0.9300 . ?
C52 C51 1.358(4) . ?
C52 H52 0.9300 . ?
C64 C63 1.361(4) . ?
C64 C65 1.367(4) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C63 H63 0.9300 . ?
C51 H51 0.9300 . ?
C75 O3 1.338(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C72 C71 1.367(4) . ?
C72 H72 0.9300 . ?
C71 H71 0.9300 . ?
O3 H3A 0.8200 . ?

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
C50 O2 H2 118(4) . . ?
C17 C8 C9 123.00(17) . . ?
C17 C8 C7 121.05(17) . . ?
C9 C8 C7 115.93(16) . . ?
C30 C29 C28 118.33(19) . . ?
C30 C29 C32 120.47(18) . . ?
C28 C29 C32 121.18(18) . . ?
C25 O1 H1 130(5) . . ?
C10 C9 C8 176.5(2) . . ?
C8 C17 C18 130.97(18) . . ?
C8 C17 H17 114.5 . . ?
C18 C17 H17 114.5 . . ?
C85 C84 C83 177.6(2) . . ?
C3 C4 C5 118.06(19) . . ?
C3 C4 C7 121.37(18) . . ?
C5 C4 C7 120.45(17) . . ?
C49 C32 C33 121.92(17) . . ?
C49 C32 C29 120.39(17) . . ?
C33 C32 C29 117.69(16) . . ?
C33 C42 C43 130.07(17) . . ?
C33 C42 H42 115.0 . . ?
C43 C42 H42 115.0 . . ?
C92 C83 C84 123.29(17) . . ?
C92 C83 C82 120.54(17) . . ?
C84 C83 C82 116.17(16) . . ?
C84 C85 C86 176.9(2) . . ?
C99 C82 C79 119.59(18) . . ?
C99 C82 C83 122.48(18) . . ?
C79 C82 C83 117.93(16) . . ?
C41 C36 C37 118.4(2) . . ?
C41 C36 C35 121.5(2) . . ?
C37 C36 C35 120.1(2) . . ?
C44 C43 C48 117.86(18) . . ?
C44 C43 C42 124.26(18) . . ?
C48 C43 C42 117.83(17) . . ?
C42 C33 C34 122.63(17) . . ?
C42 C33 C32 121.07(17) . . ?
C34 C33 C32 116.26(16) . . ?
C35 C34 C33 174.6(2) . . ?
C32 C49 C50 125.48(19) . . ?
C32 C49 H49 117.3 . . ?
C50 C49 H49 117.3 . . ?
C12 C11 C16 117.9(2) . . ?
C12 C11 C10 120.6(2) . . ?
C16 C11 C10 121.4(2) . . ?
C9 C10 C11 175.4(2) . . ?
C24 C7 C8 120.88(18) . . ?
C24 C7 C4 120.06(17) . . ?
C8 C7 C4 119.06(15) . . ?
C94 C93 C98 116.88(19) . . ?
C94 C93 C92 126.09(19) . . ?
C98 C93 C92 117.02(18) . . ?
C80 C79 C78 118.5(2) . . ?
C80 C79 C82 121.19(19) . . ?
C78 C79 C82 120.3(2) . . ?
C34 C35 C36 178.4(2) . . ?
C47 C48 C43 121.3(2) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C19 C18 C23 116.8(2) . . ?
C19 C18 C17 125.80(19) . . ?
C23 C18 C17 117.36(19) . . ?
C83 C92 C93 132.12(18) . . ?
C83 C92 H92 113.9 . . ?
C93 C92 H92 113.9 . . ?
C7 C24 C25 125.8(2) . . ?
C7 C24 H24 117.1 . . ?
C25 C24 H24 117.1 . . ?
C87 C86 C91 119.2(3) . . ?
C87 C86 C85 120.7(2) . . ?
C91 C86 C85 120.1(3) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C82 C99 C99A 124.5(2) . . ?
C82 C99 H99 117.8 . . ?
C99A C99 H99 117.8 . . ?
C99A O4 H4 109.5 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C77 C78 C79 120.9(2) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C27 C28 C29 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C79 C80 C81 120.0(2) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
O1 C25 C24 110.9(2) . . ?
O1 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C97 C98 C93 121.7(2) . . ?
C97 C98 H98 119.1 . . ?
C93 C98 H98 119.1 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C95 C94 C93 120.6(2) . . ?
C95 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
O2 C50 C49 111.64(19) . . ?
O2 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
O2 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C27 C26 C31 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C31 C26 H26 120.1 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C41 C40 120.5(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C45 C46 C47 119.7(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C76 C81 C80 120.4(3) . . ?
C76 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C96 C95 C94 121.1(2) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C76 C77 C78 120.3(2) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C26 C31 C30 120.3(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C86 C91 C90 119.8(4) . . ?
C86 C91 H91 120.1 . . ?
C90 C91 H91 120.1 . . ?
C77 C76 C81 120.0(2) . . ?
C77 C76 H76 120.0 . . ?
C81 C76 H76 120.0 . . ?
C22 C23 C18 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C96 C97 C98 120.5(2) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 H97 119.7 . . ?
C97 C96 C95 119.1(2) . . ?
C97 C96 H96 120.4 . . ?
C95 C96 H96 120.4 . . ?
O4 C99A C99 115.8(2) . . ?
O4 C99A H99A 108.3 . . ?
C99 C99A H99A 108.3 . . ?
O4 C99A H99B 108.3 . . ?
C99 C99A H99B 108.3 . . ?
H99A C99A H99B 107.4 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C88 C89 C90 121.7(4) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C86 C87 C88 120.7(4) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C89 C90 C91 119.1(4) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C89 C88 C87 119.4(4) . . ?
C89 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C66 C61 C62 118.8(2) . . ?
C66 C61 C60 120.13(19) . . ?
C62 C61 C60 121.0(2) . . ?
C67 C58 C59 122.26(19) . . ?
C67 C58 C57 121.51(18) . . ?
C59 C58 C57 116.23(18) . . ?
C60 C59 C58 176.7(2) . . ?
C59 C60 C61 177.2(2) . . ?
C74 C57 C54 120.1(2) . . ?
C74 C57 C58 121.6(2) . . ?
C54 C57 C58 118.26(17) . . ?
C58 C67 C68 131.3(2) . . ?
C58 C67 H67 114.4 . . ?
C68 C67 H67 114.4 . . ?
C53 C54 C55 118.2(2) . . ?
C53 C54 C57 120.8(2) . . ?
C55 C54 C57 121.05(19) . . ?
C69 C68 C73 117.3(2) . . ?
C69 C68 C67 125.5(2) . . ?
C73 C68 C67 117.2(2) . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C56 C55 C54 120.7(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C70 C69 C68 120.9(2) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C71 C70 C69 120.4(2) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C52 C53 C54 121.1(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C57 C74 C75 125.9(2) . . ?
C57 C74 H74 117.0 . . ?
C75 C74 H74 117.0 . . ?
C63 C62 C61 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C72 C73 C68 121.7(2) . . ?
C72 C73 H73 119.2 . . ?
C68 C73 H73 119.2 . . ?
C55 C56 C51 119.7(3) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C52 C51 C56 119.9(2) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
O3 C75 C74 112.8(3) . . ?
O3 C75 H75A 109.0 . . ?
C74 C75 H75A 109.0 . . ?
O3 C75 H75B 109.0 . . ?
C74 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C71 C72 C73 120.0(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C71 C70 119.7(2) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C75 O3 H3A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.5601(11) 2.294(5) 2.851(3) 174(5) 3_666

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        71.74
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.043
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compd15
_database_code_depnum_ccdc_archive 'CCDC 1061735'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   40.6890(12)
_cell_length_b                   7.9939(2)
_cell_length_c                   15.8777(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.669(3)
_cell_angle_gamma                90.00
_cell_volume                     5057.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5778
_cell_measurement_theta_min      4.4140
_cell_measurement_theta_max      71.4950

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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         'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14773
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         62.48
_reflns_number_total             4029
_reflns_number_gt                3309
_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)+(0.1232P)²+3.5107P] where P=(Fo²+2Fc²)/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_number_reflns         4029
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2091
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
O1 O 0.07503(5) 0.4827(2) 0.16614(15) 0.0854(6) Uani 1 1 d . . .
O2 O 0.03075(4) 0.6396(2) 0.17507(14) 0.0769(6) Uani 1 1 d . . .
O3 O 0.07821(5) 0.5849(2) 0.37519(14) 0.0787(6) Uani 1 1 d . . .
O4 O 0.11926(5) 0.7555(2) 0.44120(12) 0.0766(5) Uani 1 1 d . . .
C1 C 0.18841(11) 0.5561(5) -0.1818(3) 0.1047(12) Uani 1 1 d . . .
H1 H 0.1959 0.5085 -0.2280 0.126 Uiso 1 1 calc R . .
C2 C 0.21115(10) 0.5969(6) -0.1082(3) 0.1120(13) Uani 1 1 d . . .
H2 H 0.2339 0.5761 -0.1048 0.134 Uiso 1 1 calc R . .
C3 C 0.20036(8) 0.6686(5) -0.0395(3) 0.0959(10) Uani 1 1 d . . .
H3 H 0.2158 0.6974 0.0100 0.115 Uiso 1 1 calc R . .
C4 C 0.16612(7) 0.6976(3) -0.0447(2) 0.0731(7) Uani 1 1 d . . .
C5 C 0.14383(7) 0.6553(3) -0.1196(2) 0.0772(8) Uani 1 1 d . . .
H5 H 0.1210 0.6745 -0.1241 0.093 Uiso 1 1 calc R . .
C6 C 0.15522(9) 0.5850(4) -0.1875(2) 0.0903(9) Uani 1 1 d . . .
H6 H 0.1400 0.5572 -0.2375 0.108 Uiso 1 1 calc R . .
C7 C 0.15443(7) 0.7659(3) 0.0274(2) 0.0769(8) Uani 1 1 d . . .
C8 C 0.14451(7) 0.8159(3) 0.0889(2) 0.0700(7) Uani 1 1 d . . .
C9 C 0.13180(7) 0.8725(3) 0.16014(18) 0.0673(7) Uani 1 1 d . . .
C10 C 0.09334(6) 0.8997(3) 0.15632(17) 0.0635(6) Uani 1 1 d . . .
C11 C 0.08361(6) 0.7618(3) 0.21584(17) 0.0615(6) Uani 1 1 d . . .
C12 C 0.09942(7) 0.7959(3) 0.29565(18) 0.0651(7) Uani 1 1 d . . .
C13 C 0.12074(8) 0.9527(3) 0.29103(19) 0.0753(8) Uani 1 1 d . . .
H13 H 0.1283 1.0132 0.3452 0.090 Uiso 1 1 calc R . .
C14 C 0.14809(7) 0.9043(3) 0.2413(2) 0.0741(8) Uani 1 1 d . . .
C15 C 0.18387(8) 0.8868(4) 0.2803(2) 0.0840(9) Uani 1 1 d . . .
C16 C 0.20763(9) 0.8317(7) 0.2324(3) 0.1192(15) Uani 1 1 d . . .
H16 H 0.2007 0.8140 0.1736 0.143 Uiso 1 1 calc R . .
C17 C 0.24088(10) 0.8035(7) 0.2708(3) 0.1241(16) Uani 1 1 d . . .
H17 H 0.2555 0.7626 0.2377 0.149 Uiso 1 1 calc R . .
C18 C 0.25243(10) 0.8339(6) 0.3546(3) 0.1149(13) Uani 1 1 d . . .
C19 C 0.22993(13) 0.8884(6) 0.4020(3) 0.1314(17) Uani 1 1 d . . .
H19 H 0.2376 0.9112 0.4601 0.158 Uiso 1 1 calc R . .
C20 C 0.19546(11) 0.9113(5) 0.3659(3) 0.1113(13) Uani 1 1 d . . .
H20 H 0.1807 0.9431 0.4008 0.134 Uiso 1 1 calc R . .
C21 C 0.28920(14) 0.7988(10) 0.3917(4) 0.177(3) Uani 1 1 d . . .
H21A H 0.2934 0.6810 0.3885 0.265 Uiso 1 1 calc R . .
H21B H 0.2945 0.8341 0.4507 0.265 Uiso 1 1 calc R . .
H21C H 0.3029 0.8590 0.3595 0.265 Uiso 1 1 calc R . .
C22 C 0.07135(6) 0.9197(3) 0.06836(18) 0.0638(6) Uani 1 1 d . . .
C23 C 0.05335(7) 1.0646(4) 0.0465(2) 0.0746(7) Uani 1 1 d . . .
H23 H 0.0542 1.1494 0.0870 0.090 Uiso 1 1 calc R . .
C24 C 0.03413(8) 1.0851(4) -0.0351(2) 0.0896(10) Uani 1 1 d . . .
H24 H 0.0219 1.1832 -0.0488 0.108 Uiso 1 1 calc R . .
C25 C 0.03280(8) 0.9624(5) -0.0961(2) 0.0902(9) Uani 1 1 d . . .
H25 H 0.0200 0.9776 -0.1511 0.108 Uiso 1 1 calc R . .
C26 C 0.05060(7) 0.8159(4) -0.0749(2) 0.0817(8) Uani 1 1 d . . .
H26 H 0.0499 0.7322 -0.1158 0.098 Uiso 1 1 calc R . .
C27 C 0.06920(7) 0.7940(4) 0.00625(19) 0.0716(7) Uani 1 1 d . . .
H27 H 0.0806 0.6939 0.0204 0.086 Uiso 1 1 calc R . .
C28 C 0.06326(6) 0.6114(3) 0.18361(17) 0.0603(6) Uani 1 1 d . . .
C29 C 0.00906(8) 0.5018(4) 0.1417(3) 0.0972(10) Uani 1 1 d . . .
H29A H 0.0111 0.4787 0.0837 0.146 Uiso 1 1 calc R . .
H29B H -0.0138 0.5306 0.1427 0.146 Uiso 1 1 calc R . .
H29C H 0.0154 0.4046 0.1767 0.146 Uiso 1 1 calc R . .
C30 C 0.09717(7) 0.6994(3) 0.37311(18) 0.0653(6) Uani 1 1 d . . .
C31 C 0.11988(9) 0.6725(4) 0.5222(2) 0.0871(9) Uani 1 1 d . . .
H31A H 0.0973 0.6525 0.5291 0.131 Uiso 1 1 calc R . .
H31B H 0.1312 0.7420 0.5684 0.131 Uiso 1 1 calc R . .
H31C H 0.1315 0.5679 0.5231 0.131 Uiso 1 1 calc R . .
C32 C 0.09636(8) 1.0463(3) 0.22066(19) 0.0747(7) Uani 1 1 d . . .
H32A H 0.1061 1.1458 0.2008 0.090 Uiso 1 1 calc R . .
H32B H 0.0753 1.0733 0.2371 0.090 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
O1 C28 1.191(3) . ?
O2 C28 1.322(3) . ?
O2 C29 1.443(3) . ?
O3 C30 1.202(3) . ?
O4 C30 1.336(3) . ?
O4 C31 1.443(4) . ?
C1 C6 1.355(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C7 1.434(5) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.199(4) . ?
C8 C9 1.410(5) . ?
C9 C14 1.348(4) . ?
C9 C10 1.569(4) . ?
C10 C22 1.507(4) . ?
C10 C32 1.543(4) . ?
C10 C11 1.554(4) . ?
C11 C12 1.328(4) . ?
C11 C28 1.490(3) . ?
C12 C30 1.470(4) . ?
C12 C13 1.535(4) . ?
C13 C32 1.531(4) . ?
C13 C14 1.539(5) . ?
C13 H13 0.9800 . ?
C14 C15 1.469(4) . ?
C15 C20 1.360(5) . ?
C15 C16 1.416(6) . ?
C16 C17 1.385(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 C21 1.519(7) . ?
C19 C20 1.415(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.377(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O2 C29 115.6(2) . . ?
C30 O4 C31 117.1(2) . . ?
C6 C1 C2 120.4(4) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C7 120.9(3) . . ?
C3 C4 C7 120.2(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C4 177.1(3) . . ?
C7 C8 C9 178.1(3) . . ?
C14 C9 C8 129.6(3) . . ?
C14 C9 C10 107.7(3) . . ?
C8 C9 C10 122.6(2) . . ?
C22 C10 C32 119.1(2) . . ?
C22 C10 C11 117.5(2) . . ?
C32 C10 C11 97.6(2) . . ?
C22 C10 C9 116.8(2) . . ?
C32 C10 C9 97.7(2) . . ?
C11 C10 C9 104.63(19) . . ?
C12 C11 C28 128.4(2) . . ?
C12 C11 C10 107.5(2) . . ?
C28 C11 C10 123.7(2) . . ?
C11 C12 C30 126.2(2) . . ?
C11 C12 C13 106.9(2) . . ?
C30 C12 C13 126.9(2) . . ?
C32 C13 C12 98.3(2) . . ?
C32 C13 C14 100.2(2) . . ?
C12 C13 C14 107.1(2) . . ?
C32 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C9 C14 C15 129.7(3) . . ?
C9 C14 C13 105.7(2) . . ?
C15 C14 C13 124.4(3) . . ?
C20 C15 C16 116.5(3) . . ?
C20 C15 C14 121.5(4) . . ?
C16 C15 C14 121.9(3) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C21 118.2(5) . . ?
C19 C18 C21 124.1(5) . . ?
C18 C19 C20 122.5(4) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 120.0(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 C10 120.6(2) . . ?
C27 C22 C10 121.2(2) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O1 C28 O2 124.4(2) . . ?
O1 C28 C11 123.7(2) . . ?
O2 C28 C11 111.9(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O4 124.3(3) . . ?
O3 C30 C12 124.9(3) . . ?
O4 C30 C12 110.8(2) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C32 C10 93.7(2) . . ?
C13 C32 H32A 113.0 . . ?
C10 C32 H32A 113.0 . . ?
C13 C32 H32B 113.0 . . ?
C10 C32 H32B 113.0 . . ?
H32A C32 H32B 110.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        62.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compd24
_database_code_depnum_ccdc_archive 'CCDC 1061736'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 O4'
_chemical_formula_weight         490.57

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.648(4)
_cell_length_b                   12.704(5)
_cell_length_c                   13.199(5)
_cell_angle_alpha                118.354(5)
_cell_angle_beta                 94.509(6)
_cell_angle_gamma                101.854(6)
_cell_volume                     1363.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13167
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4785
_reflns_number_gt                3044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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. There is some residual 
 electron density close to C(19), the reason for which is not clear. 
;

_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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4785
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.3477
_refine_ls_wR_factor_gt          0.3182
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_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
O2 O 0.2034(3) 0.4902(3) 0.4672(2) 0.0791(8) Uani 1 1 d . . .
O1 O 0.3798(3) 0.6421(3) 0.6126(3) 0.0992(11) Uani 1 1 d . . .
C28 C 0.2586(4) 0.5761(4) 0.5794(3) 0.0680(10) Uani 1 1 d . . .
O3 O 0.2952(4) 0.9006(3) 0.7684(3) 0.1057(11) Uani 1 1 d . . .
C5 C 0.1512(4) 0.5816(3) 0.6556(3) 0.0691(11) Uani 1 1 d . . .
H5 H 0.0593 0.5190 0.6083 0.083 Uiso 1 1 calc R . .
C1 C 0.0768(4) 0.5454(4) 0.8147(3) 0.0730(11) Uani 1 1 d . . .
C6 C 0.2100(4) 0.5591(3) 0.7578(3) 0.0709(11) Uani 1 1 d . . .
O4 O 0.1511(4) 0.7776(3) 0.5899(3) 0.1067(11) Uani 1 1 d . . .
C8 C -0.0023(5) 0.4281(4) 0.7955(3) 0.0765(12) Uani 1 1 d . . .
C10 C -0.1219(5) 0.2100(4) 0.7698(3) 0.0721(11) Uani 1 1 d . . .
C30 C 0.2015(5) 0.8068(4) 0.7001(4) 0.0810(12) Uani 1 1 d . . .
C2 C 0.0532(5) 0.6580(4) 0.8742(3) 0.0746(11) Uani 1 1 d . . .
C22 C 0.2815(5) 0.4564(4) 0.7200(3) 0.0722(11) Uani 1 1 d . . .
C3 C 0.1688(5) 0.7461(4) 0.8556(4) 0.0762(12) Uani 1 1 d . . .
H3 H 0.1886 0.8348 0.9134 0.091 Uiso 1 1 calc R . .
C16 C -0.0629(5) 0.6944(4) 0.9354(3) 0.0774(12) Uani 1 1 d . . .
C4 C 0.1255(4) 0.7101(4) 0.7254(3) 0.0716(11) Uani 1 1 d . . .
H4 H 0.0214 0.6999 0.7081 0.086 Uiso 1 1 calc R . .
C9 C -0.0592(5) 0.3288(4) 0.7827(3) 0.0780(12) Uani 1 1 d . . .
C23 C 0.4197(5) 0.4744(4) 0.7746(4) 0.0813(12) Uani 1 1 d . . .
H23 H 0.4708 0.5527 0.8368 0.098 Uiso 1 1 calc R . .
C7 C 0.2941(5) 0.6918(4) 0.8509(4) 0.0767(12) Uani 1 1 d . . .
H7A H 0.3304 0.6988 0.9251 0.092 Uiso 1 1 calc R . .
H7B H 0.3725 0.7269 0.8246 0.092 Uiso 1 1 calc R . .
C11 C -0.0499(5) 0.1190(4) 0.7282(4) 0.0855(13) Uani 1 1 d . . .
H11 H 0.0385 0.1350 0.7072 0.103 Uiso 1 1 calc R . .
C15 C -0.2513(5) 0.1847(4) 0.8023(5) 0.0897(13) Uani 1 1 d . . .
H15 H -0.3010 0.2449 0.8318 0.108 Uiso 1 1 calc R . .
C17 C -0.1468(5) 0.6193(4) 0.9703(4) 0.0845(13) Uani 1 1 d . . .
H17 H -0.1293 0.5441 0.9541 0.101 Uiso 1 1 calc R . .
C13 C -0.2386(6) -0.0221(4) 0.7485(5) 0.0928(15) Uani 1 1 d . . .
C19 C -0.2841(6) 0.7656(6) 1.0511(4) 0.1050(17) Uani 1 1 d . . .
H19 H -0.3585 0.7898 1.0893 0.126 Uiso 1 1 calc R . .
C18 C -0.2548(6) 0.6555(6) 1.0282(5) 0.1024(16) Uani 1 1 d . . .
H18 H -0.3090 0.6053 1.0524 0.123 Uiso 1 1 calc R . .
C29 C 0.2981(6) 0.4848(5) 0.3864(4) 0.1013(16) Uani 1 1 d . . .
H29A H 0.3249 0.5637 0.3899 0.152 Uiso 1 1 calc R . .
H29B H 0.2489 0.4211 0.3080 0.152 Uiso 1 1 calc R . .
H29C H 0.3835 0.4660 0.4077 0.152 Uiso 1 1 calc R . .
C24 C 0.4810(6) 0.3794(5) 0.7385(5) 0.1029(16) Uani 1 1 d . . .
H24 H 0.5728 0.3927 0.7778 0.123 Uiso 1 1 calc R . .
C21 C -0.0907(6) 0.8042(5) 0.9599(4) 0.0915(14) Uani 1 1 d . . .
H21 H -0.0349 0.8564 0.9385 0.110 Uiso 1 1 calc R . .
C14 C -0.3071(5) 0.0695(5) 0.7909(5) 0.0984(15) Uani 1 1 d . . .
H14 H -0.3948 0.0539 0.8130 0.118 Uiso 1 1 calc R . .
C27 C 0.2114(6) 0.3388(4) 0.6265(4) 0.0954(14) Uani 1 1 d . . .
H27 H 0.1192 0.3239 0.5868 0.114 Uiso 1 1 calc R . .
C26 C 0.2761(9) 0.2434(5) 0.5914(5) 0.1134(19) Uani 1 1 d . . .
H26 H 0.2260 0.1643 0.5300 0.136 Uiso 1 1 calc R . .
C12 C -0.1076(6) 0.0056(4) 0.7176(5) 0.1007(16) Uani 1 1 d . . .
H12 H -0.0576 -0.0545 0.6889 0.121 Uiso 1 1 calc R . .
C20 C -0.2012(7) 0.8375(6) 1.0164(5) 0.1096(16) Uani 1 1 d . . .
H20 H -0.2200 0.9120 1.0314 0.132 Uiso 1 1 calc R . .
C25 C 0.4105(8) 0.2636(5) 0.6448(6) 0.1065(18) Uani 1 1 d . . .
C31 C 0.2237(10) 0.8636(7) 0.5553(7) 0.171(3) Uani 1 1 d . . .
H31A H 0.2805 0.9391 0.6240 0.257 Uiso 1 1 calc R . .
H31B H 0.1529 0.8821 0.5157 0.257 Uiso 1 1 calc R . .
H31C H 0.2856 0.8267 0.5034 0.257 Uiso 1 1 calc R . .
C32 C -0.3038(7) -0.1496(5) 0.7323(7) 0.141(3) Uani 1 1 d . . .
H32A H -0.2281 -0.1808 0.7497 0.211 Uiso 1 1 calc R . .
H32B H -0.3549 -0.2054 0.6524 0.211 Uiso 1 1 calc R . .
H32C H -0.3696 -0.1435 0.7844 0.211 Uiso 1 1 calc R . .
C33 C 0.4630(11) 0.1674(10) 0.5970(11) 0.212(4) Uani 1 1 d . . .
H33A H 0.5482 0.1813 0.6495 0.317 Uiso 1 1 calc R . .
H33B H 0.4873 0.1563 0.5241 0.317 Uiso 1 1 calc R . .
H33C H 0.3919 0.0941 0.5825 0.317 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 C28 1.331(4) . ?
O2 C29 1.445(5) . ?
O1 C28 1.196(4) . ?
C28 C5 1.489(5) . ?
O3 C30 1.208(5) . ?
C5 C4 1.533(6) . ?
C5 C6 1.592(5) . ?
C5 H5 0.9800 . ?
C1 C2 1.345(6) . ?
C1 C8 1.418(5) . ?
C1 C6 1.559(6) . ?
C6 C22 1.494(6) . ?
C6 C7 1.524(5) . ?
O4 C30 1.339(5) . ?
O4 C31 1.450(6) . ?
C8 C9 1.191(5) . ?
C10 C15 1.378(6) . ?
C10 C11 1.381(6) . ?
C10 C9 1.428(6) . ?
C30 C4 1.489(5) . ?
C2 C16 1.456(6) . ?
C2 C3 1.532(5) . ?
C22 C27 1.383(6) . ?
C22 C23 1.385(6) . ?
C3 C7 1.502(6) . ?
C3 C4 1.550(6) . ?
C3 H3 0.9800 . ?
C16 C21 1.364(6) . ?
C16 C17 1.392(6) . ?
C4 H4 0.9800 . ?
C23 C24 1.351(7) . ?
C23 H23 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C15 C14 1.380(6) . ?
C15 H15 0.9300 . ?
C17 C18 1.367(7) . ?
C17 H17 0.9300 . ?
C13 C14 1.364(7) . ?
C13 C12 1.386(8) . ?
C13 C32 1.515(7) . ?
C19 C20 1.356(7) . ?
C19 C18 1.379(8) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C21 C20 1.372(7) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C27 C26 1.376(8) . ?
C27 H27 0.9300 . ?
C26 C25 1.339(9) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C25 C33 1.312(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O2 C29 115.4(3) . . ?
O1 C28 O2 122.7(4) . . ?
O1 C28 C5 125.1(4) . . ?
O2 C28 C5 112.2(3) . . ?
C28 C5 C4 114.1(3) . . ?
C28 C5 C6 110.7(3) . . ?
C4 C5 C6 102.0(3) . . ?
C28 C5 H5 109.9 . . ?
C4 C5 H5 109.9 . . ?
C6 C5 H5 109.9 . . ?
C2 C1 C8 130.2(4) . . ?
C2 C1 C6 108.1(3) . . ?
C8 C1 C6 121.7(4) . . ?
C22 C6 C7 120.3(4) . . ?
C22 C6 C1 116.0(3) . . ?
C7 C6 C1 98.8(3) . . ?
C22 C6 C5 114.8(3) . . ?
C7 C6 C5 100.3(3) . . ?
C1 C6 C5 103.9(3) . . ?
C30 O4 C31 114.9(4) . . ?
C9 C8 C1 175.0(5) . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 C9 121.5(4) . . ?
C11 C10 C9 120.0(4) . . ?
O3 C30 O4 123.2(4) . . ?
O3 C30 C4 125.9(4) . . ?
O4 C30 C4 110.9(4) . . ?
C1 C2 C16 130.2(4) . . ?
C1 C2 C3 105.6(4) . . ?
C16 C2 C3 123.9(4) . . ?
C27 C22 C23 117.3(5) . . ?
C27 C22 C6 120.6(4) . . ?
C23 C22 C6 122.1(4) . . ?
C7 C3 C2 101.4(3) . . ?
C7 C3 C4 101.0(3) . . ?
C2 C3 C4 105.9(3) . . ?
C7 C3 H3 115.6 . . ?
C2 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
C21 C16 C17 118.7(5) . . ?
C21 C16 C2 120.1(4) . . ?
C17 C16 C2 121.2(4) . . ?
C30 C4 C5 115.8(3) . . ?
C30 C4 C3 112.9(3) . . ?
C5 C4 C3 104.1(3) . . ?
C30 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C3 C4 H4 107.9 . . ?
C8 C9 C10 177.6(5) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C3 C7 C6 95.6(3) . . ?
C3 C7 H7A 112.6 . . ?
C6 C7 H7A 112.6 . . ?
C3 C7 H7B 112.6 . . ?
C6 C7 H7B 112.6 . . ?
H7A C7 H7B 110.1 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C14 C13 C12 116.8(4) . . ?
C14 C13 C32 122.0(5) . . ?
C12 C13 C32 121.2(5) . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C16 C21 C20 119.8(5) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C13 C14 C15 122.6(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C26 C27 C22 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C19 C20 C21 122.3(6) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C33 C25 C26 114.2(8) . . ?
C33 C25 C24 126.6(9) . . ?
C26 C25 C24 119.2(6) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C32 H32A 109.5 . . ?
C13 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C13 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound28
_database_code_depnum_ccdc_archive 'CCDC 1061737'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 O4'
_chemical_formula_weight         504.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.0941(5)
_cell_length_b                   12.7419(5)
_cell_length_c                   13.2345(8)
_cell_angle_alpha                117.981(5)
_cell_angle_beta                 94.366(5)
_cell_angle_gamma                104.498(4)
_cell_volume                     1417.55(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4122
_cell_measurement_theta_min      3.8980
_cell_measurement_theta_max      71.5170

_exptl_crystal_description       blocks
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.33907
_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     1.54184
_diffrn_radiation_type           CuK\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         'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10094
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         71.91
_reflns_number_total             5417
_reflns_number_gt                4224
_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)+(0.0844P)²+0.1011P] where P=(Fo²+2Fc²)/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_number_reflns         5417
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C10 C 0.92661(17) 0.45467(15) 0.18760(14) 0.0673(4) Uani 1 1 d . . .
C15 C 0.95044(18) 0.34375(15) 0.12649(14) 0.0686(4) Uani 1 1 d . . .
C14 C 0.84160(18) 0.24883(16) 0.14098(15) 0.0727(4) Uani 1 1 d . . .
H14 H 0.8233 0.1607 0.0813 0.087 Uiso 1 1 calc R . .
C13 C 0.88637(17) 0.28186(15) 0.26982(14) 0.0693(4) Uani 1 1 d . . .
H13 H 0.9876 0.2969 0.2879 0.083 Uiso 1 1 calc R . .
C12 C 0.85878(16) 0.40995(15) 0.34209(14) 0.0649(4) Uani 1 1 d . . .
H12 H 0.9475 0.4768 0.3914 0.078 Uiso 1 1 calc R . .
C11 C 0.80000(16) 0.43206(15) 0.24179(14) 0.0663(4) Uani 1 1 d . . .
C34 C 0.71652(18) 0.29649(16) 0.14525(15) 0.0753(4) Uani 1 1 d . . .
H34A H 0.6413 0.2562 0.1696 0.090 Uiso 1 1 calc R . .
H34B H 0.6804 0.2902 0.0719 0.090 Uiso 1 1 calc R . .
C9 C 1.00360(18) 0.57460(16) 0.20844(14) 0.0684(4) Uani 1 1 d . . .
C8 C 1.06114(19) 0.67640(17) 0.22175(15) 0.0720(4) Uani 1 1 d . . .
C5 C 1.12358(17) 0.79513(15) 0.23165(14) 0.0678(4) Uani 1 1 d . . .
C4 C 1.2528(2) 0.8254(2) 0.20451(19) 0.0857(5) Uani 1 1 d . . .
H4 H 1.3011 0.7676 0.1805 0.103 Uiso 1 1 calc R . .
C3 C 1.3097(2) 0.9392(2) 0.2126(2) 0.0985(6) Uani 1 1 d . . .
H3 H 1.3969 0.9577 0.1949 0.118 Uiso 1 1 calc R . .
C2 C 1.2412(2) 1.0268(2) 0.2464(2) 0.0928(6) Uani 1 1 d . . .
C7 C 1.1121(2) 0.99577(19) 0.2719(2) 0.0914(6) Uani 1 1 d . . .
H7 H 1.0632 1.0531 0.2940 0.110 Uiso 1 1 calc R . .
C6 C 1.05413(19) 0.88315(17) 0.26573(17) 0.0806(5) Uani 1 1 d . . .
H6 H 0.9675 0.8655 0.2845 0.097 Uiso 1 1 calc R . .
C1 C 1.3060(3) 1.1542(3) 0.2591(3) 0.1465(13) Uani 1 1 d . . .
H1A H 1.2428 1.2019 0.2833 0.220 Uiso 1 1 calc R . .
H1B H 1.3233 1.1436 0.1851 0.220 Uiso 1 1 calc R . .
H1C H 1.3931 1.1980 0.3170 0.220 Uiso 1 1 calc R . .
C16 C 1.06513(18) 0.31640(15) 0.06756(13) 0.0682(4) Uani 1 1 d . . .
C22 C 1.14549(19) 0.39640(17) 0.03413(15) 0.0758(4) Uani 1 1 d . . .
H22 H 1.1264 0.4695 0.0494 0.091 Uiso 1 1 calc R . .
C21 C 1.2527(2) 0.36821(18) -0.02127(16) 0.0789(5) Uani 1 1 d . . .
H21 H 1.3037 0.4224 -0.0436 0.095 Uiso 1 1 calc R . .
C19 C 1.28612(19) 0.26168(18) -0.04439(15) 0.0755(4) Uani 1 1 d . . .
C18 C 1.2066(2) 0.18224(19) -0.01250(17) 0.0838(5) Uani 1 1 d . . .
H18 H 1.2263 0.1093 -0.0278 0.101 Uiso 1 1 calc R . .
C17 C 1.0979(2) 0.20889(18) 0.04202(17) 0.0809(5) Uani 1 1 d . . .
H17 H 1.0456 0.1530 0.0620 0.097 Uiso 1 1 calc R . .
C20 C 1.4033(2) 0.2320(2) -0.10541(19) 0.0946(6) Uani 1 1 d . . .
H20A H 1.4115 0.1550 -0.1140 0.142 Uiso 1 1 calc R . .
H20B H 1.4900 0.2990 -0.0595 0.142 Uiso 1 1 calc R . .
H20C H 1.3829 0.2233 -0.1815 0.142 Uiso 1 1 calc R . .
C32 C 0.8116(2) 0.17929(17) 0.29257(18) 0.0787(5) Uani 1 1 d . . .
C33 C 0.7959(3) 0.1189(3) 0.4355(3) 0.1184(8) Uani 1 1 d . . .
H33A H 0.8392 0.1482 0.5152 0.178 Uiso 1 1 calc R . .
H33B H 0.8068 0.0392 0.3847 0.178 Uiso 1 1 calc R . .
H33C H 0.6978 0.1096 0.4289 0.178 Uiso 1 1 calc R . .
C30 C 0.75358(17) 0.40621(15) 0.41638(15) 0.0694(4) Uani 1 1 d . . .
C31 C 0.7087(3) 0.5034(2) 0.6044(2) 0.1139(9) Uani 1 1 d . . .
H31A H 0.7524 0.5744 0.6816 0.171 Uiso 1 1 calc R . .
H31B H 0.6889 0.4275 0.6078 0.171 Uiso 1 1 calc R . .
H31C H 0.6227 0.5099 0.5756 0.171 Uiso 1 1 calc R . .
C23 C 0.72915(17) 0.53134(16) 0.28345(14) 0.0678(4) Uani 1 1 d . . .
C24 C 0.59269(18) 0.50692(18) 0.23092(16) 0.0760(4) Uani 1 1 d . . .
H24 H 0.5431 0.4277 0.1671 0.091 Uiso 1 1 calc R . .
C25 C 0.5289(2) 0.5993(2) 0.27237(18) 0.0835(5) Uani 1 1 d . . .
H25 H 0.4373 0.5809 0.2355 0.100 Uiso 1 1 calc R . .
C26 C 0.5985(2) 0.7178(2) 0.36705(18) 0.0833(5) Uani 1 1 d . . .
C28 C 0.7346(2) 0.74197(19) 0.41792(18) 0.0864(5) Uani 1 1 d . . .
H28 H 0.7845 0.8216 0.4810 0.104 Uiso 1 1 calc R . .
C29 C 0.7991(2) 0.65065(17) 0.37749(17) 0.0804(5) Uani 1 1 d . . .
H29 H 0.8912 0.6698 0.4142 0.097 Uiso 1 1 calc R . .
C27 C 0.5275(3) 0.8174(3) 0.4153(2) 0.1150(8) Uani 1 1 d . . .
H27A H 0.4333 0.7843 0.3694 0.172 Uiso 1 1 calc R . .
H27B H 0.5791 0.8894 0.4118 0.172 Uiso 1 1 calc R . .
H27C H 0.5250 0.8415 0.4955 0.172 Uiso 1 1 calc R . .
O1 O 0.72242(18) 0.08279(13) 0.22217(14) 0.1064(5) Uani 1 1 d . . .
O2 O 0.86213(16) 0.20847(14) 0.40204(13) 0.0941(4) Uani 1 1 d . . .
O3 O 0.64018(14) 0.32867(14) 0.38249(13) 0.1014(5) Uani 1 1 d . . .
O4 O 0.80233(13) 0.50081(11) 0.52639(10) 0.0798(3) 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
C10 C15 1.355(2) . ?
C10 C9 1.411(2) . ?
C10 C11 1.543(2) . ?
C15 C16 1.468(2) . ?
C15 C14 1.514(2) . ?
C14 C34 1.526(3) . ?
C14 C13 1.550(2) . ?
C13 C32 1.510(2) . ?
C13 C12 1.568(2) . ?
C12 C30 1.508(2) . ?
C12 C11 1.584(2) . ?
C11 C23 1.508(2) . ?
C11 C34 1.537(2) . ?
C9 C8 1.202(2) . ?
C8 C5 1.424(2) . ?
C5 C6 1.386(2) . ?
C5 C4 1.388(2) . ?
C4 C3 1.368(3) . ?
C3 C2 1.375(3) . ?
C2 C7 1.379(3) . ?
C2 C1 1.512(3) . ?
C7 C6 1.368(3) . ?
C16 C17 1.382(2) . ?
C16 C22 1.399(2) . ?
C22 C21 1.381(2) . ?
C21 C19 1.380(3) . ?
C19 C18 1.376(3) . ?
C19 C20 1.509(2) . ?
C18 C17 1.385(3) . ?
C32 O1 1.197(2) . ?
C32 O2 1.336(2) . ?
C33 O2 1.444(2) . ?
C30 O3 1.1947(19) . ?
C30 O4 1.327(2) . ?
C31 O4 1.447(2) . ?
C23 C29 1.383(2) . ?
C23 C24 1.384(2) . ?
C24 C25 1.389(3) . ?
C25 C26 1.379(3) . ?
C26 C28 1.375(3) . ?
C26 C27 1.515(3) . ?
C28 C29 1.383(3) . ?

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
C15 C10 C9 129.14(15) . . ?
C15 C10 C11 107.84(14) . . ?
C9 C10 C11 122.91(14) . . ?
C10 C15 C16 129.62(15) . . ?
C10 C15 C14 106.17(14) . . ?
C16 C15 C14 123.89(15) . . ?
C15 C14 C34 101.20(14) . . ?
C15 C14 C13 105.82(13) . . ?
C34 C14 C13 101.94(13) . . ?
C32 C13 C14 113.23(14) . . ?
C32 C13 C12 114.99(13) . . ?
C14 C13 C12 102.96(13) . . ?
C30 C12 C13 113.83(13) . . ?
C30 C12 C11 110.68(13) . . ?
C13 C12 C11 102.15(12) . . ?
C23 C11 C34 119.98(14) . . ?
C23 C11 C10 116.55(14) . . ?
C34 C11 C10 99.10(12) . . ?
C23 C11 C12 113.56(13) . . ?
C34 C11 C12 100.95(13) . . ?
C10 C11 C12 104.18(13) . . ?
C14 C34 C11 94.51(13) . . ?
C8 C9 C10 175.50(19) . . ?
C9 C8 C5 176.67(19) . . ?
C6 C5 C4 117.86(17) . . ?
C6 C5 C8 120.42(16) . . ?
C4 C5 C8 121.70(16) . . ?
C3 C4 C5 120.74(19) . . ?
C4 C3 C2 121.6(2) . . ?
C3 C2 C7 117.46(19) . . ?
C3 C2 C1 121.7(2) . . ?
C7 C2 C1 120.9(2) . . ?
C6 C7 C2 121.9(2) . . ?
C7 C6 C5 120.47(18) . . ?
C17 C16 C22 116.93(16) . . ?
C17 C16 C15 120.94(16) . . ?
C22 C16 C15 122.13(16) . . ?
C21 C22 C16 120.86(17) . . ?
C19 C21 C22 121.68(17) . . ?
C18 C19 C21 117.64(16) . . ?
C18 C19 C20 121.34(18) . . ?
C21 C19 C20 121.00(18) . . ?
C19 C18 C17 121.19(18) . . ?
C16 C17 C18 121.69(18) . . ?
O1 C32 O2 123.89(18) . . ?
O1 C32 C13 125.47(19) . . ?
O2 C32 C13 110.60(16) . . ?
O3 C30 O4 123.17(15) . . ?
O3 C30 C12 125.28(15) . . ?
O4 C30 C12 111.55(13) . . ?
C29 C23 C24 117.60(16) . . ?
C29 C23 C11 120.51(15) . . ?
C24 C23 C11 121.88(15) . . ?
C23 C24 C25 120.75(18) . . ?
C26 C25 C24 121.50(18) . . ?
C28 C26 C25 117.47(17) . . ?
C28 C26 C27 120.9(2) . . ?
C25 C26 C27 121.6(2) . . ?
C26 C28 C29 121.53(19) . . ?
C23 C29 C28 121.13(18) . . ?
C32 O2 C33 115.81(18) . . ?
C30 O4 C31 115.23(14) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        71.91
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.040
