# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_m-P4A
_database_code_depnum_ccdc_archive 'CCDC 1468361'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        m-P4A
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 O'
_chemical_formula_weight         360.43

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)

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

_cell_length_a                   10.298
_cell_length_b                   9.153
_cell_length_c                   10.795
_cell_angle_alpha                90.00
_cell_angle_beta                 104.69
_cell_angle_gamma                90.00
_cell_volume                     984.4
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1754
_cell_measurement_theta_min      4.2250
_cell_measurement_theta_max      60.2990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3233
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         61.09
_reflns_number_total             2043
_reflns_number_gt                1910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0850P)²+0.0987P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(7)
_refine_ls_number_reflns         2043
_refine_ls_number_parameters     253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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
C25 C 0.6024(3) 0.4030(4) 1.1415(3) 0.0492(8) Uani 1 1 d . . .
C22 C 0.3528(3) 0.5100(4) 1.0153(3) 0.0483(7) Uani 1 1 d . . .
H22 H 0.2690 0.5470 0.9736 0.058 Uiso 1 1 calc R . .
C7 C 0.2533(3) 0.3856(3) 0.7436(2) 0.0373(6) Uani 1 1 d . . .
C26 C 0.5552(3) 0.3877(4) 1.0083(3) 0.0432(7) Uani 1 1 d . . .
H26 H 0.6092 0.3427 0.9623 0.052 Uiso 1 1 calc R . .
C3 C 0.1160(3) 0.2901(4) 0.5343(3) 0.0447(7) Uani 1 1 d . . .
H3 H 0.0998 0.2061 0.5764 0.054 Uiso 1 1 calc R . .
C16 C 0.5022(3) 0.3553(4) 0.6361(2) 0.0406(7) Uani 1 1 d . . .
H16 H 0.4502 0.2711 0.6199 0.049 Uiso 1 1 calc R . .
C8 C 0.1601(3) 0.3241(3) 0.8171(3) 0.0405(7) Uani 1 1 d . . .
C21 C 0.4299(3) 0.4386(3) 0.9443(2) 0.0385(6) Uani 1 1 d . . .
C4 C 0.1955(3) 0.4003(4) 0.6030(3) 0.0408(7) Uani 1 1 d . . .
C14 C 0.3810(3) 0.4242(3) 0.8019(2) 0.0379(7) Uani 1 1 d . . .
C17 C 0.5976(3) 0.3812(4) 0.5681(3) 0.0486(8) Uani 1 1 d . . .
H17 H 0.6099 0.3139 0.5075 0.058 Uiso 1 1 calc R . .
C5 C 0.2153(3) 0.5266(4) 0.5380(3) 0.0466(7) Uani 1 1 d . . .
H5 H 0.2666 0.6024 0.5828 0.056 Uiso 1 1 calc R . .
O1 O 0.8058(3) 0.2746(4) 1.1591(3) 0.0800(9) Uani 1 1 d . . .
C6 C 0.1591(3) 0.5408(4) 0.4064(3) 0.0537(9) Uani 1 1 d . . .
H6 H 0.1733 0.6256 0.3642 0.064 Uiso 1 1 calc R . .
C2 C 0.0599(3) 0.3042(4) 0.4020(3) 0.0513(8) Uani 1 1 d . . .
H2 H 0.0075 0.2293 0.3568 0.062 Uiso 1 1 calc R . .
C15 C 0.4835(3) 0.4537(3) 0.7281(2) 0.0373(6) Uani 1 1 d . . .
C23 C 0.3992(4) 0.5266(4) 1.1472(3) 0.0572(9) Uani 1 1 d . . .
H23 H 0.3460 0.5731 1.1931 0.069 Uiso 1 1 calc R . .
C24 C 0.5217(4) 0.4751(4) 1.2089(3) 0.0563(9) Uani 1 1 d . . .
H24 H 0.5527 0.4877 1.2970 0.068 Uiso 1 1 calc R . .
C20 C 0.5635(3) 0.5778(4) 0.7517(3) 0.0448(7) Uani 1 1 d . . .
H20 H 0.5545 0.6432 0.8149 0.054 Uiso 1 1 calc R . .
C10 C -0.0578(4) 0.3136(4) 0.8623(3) 0.0589(10) Uani 1 1 d . . .
H10 H -0.1455 0.3473 0.8478 0.071 Uiso 1 1 calc R . .
C9 C 0.0267(3) 0.3721(4) 0.7934(3) 0.0472(7) Uani 1 1 d . . .
H9 H -0.0051 0.4431 0.7316 0.057 Uiso 1 1 calc R . .
C19 C 0.6575(3) 0.6051(4) 0.6812(3) 0.0524(8) Uani 1 1 d . . .
H19 H 0.7087 0.6900 0.6956 0.063 Uiso 1 1 calc R . .
C11 C -0.0123(4) 0.2056(5) 0.9520(3) 0.0634(11) Uani 1 1 d . . .
H11 H -0.0693 0.1672 0.9983 0.076 Uiso 1 1 calc R . .
C13 C 0.2023(3) 0.2134(4) 0.9060(3) 0.0479(7) Uani 1 1 d . . .
H13 H 0.2895 0.1780 0.9206 0.058 Uiso 1 1 calc R . .
C18 C 0.6743(3) 0.5067(4) 0.5904(3) 0.0517(8) Uani 1 1 d . . .
H18 H 0.7374 0.5246 0.5440 0.062 Uiso 1 1 calc R . .
C1 C 0.0824(3) 0.4291(5) 0.3390(3) 0.0541(9) Uani 1 1 d . . .
H1 H 0.0460 0.4381 0.2513 0.065 Uiso 1 1 calc R . .
C27 C 0.7320(4) 0.3469(5) 1.2077(3) 0.0615(9) Uani 1 1 d . . .
H27 H 0.7621 0.3674 1.2947 0.074 Uiso 1 1 calc R . .
C12 C 0.1169(4) 0.1548(5) 0.9732(3) 0.0643(10) Uani 1 1 d . . .
H12 H 0.1470 0.0810 1.0327 0.077 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
C25 C24 1.401(5) . ?
C25 C27 1.440(5) . ?
C25 C26 1.404(4) . ?
C22 C23 1.391(5) . ?
C22 C21 1.397(4) . ?
C22 H22 0.9300 . ?
C7 C14 1.353(4) . ?
C7 C8 1.501(4) . ?
C7 C4 1.489(4) . ?
C26 C21 1.381(4) . ?
C26 H26 0.9300 . ?
C3 C4 1.389(5) . ?
C3 C2 1.404(4) . ?
C3 H3 0.9300 . ?
C16 C17 1.387(4) . ?
C16 C15 1.390(4) . ?
C16 H16 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C13 1.388(5) . ?
C21 C14 1.497(4) . ?
C4 C5 1.394(5) . ?
C14 C15 1.500(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
O1 C27 1.222(5) . ?
C6 C1 1.381(6) . ?
C6 H6 0.9300 . ?
C2 C1 1.379(6) . ?
C2 H2 0.9300 . ?
C15 C20 1.388(5) . ?
C23 C24 1.353(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C20 C19 1.398(5) . ?
C20 H20 0.9300 . ?
C10 C9 1.387(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C19 C18 1.374(5) . ?
C19 H19 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C13 C12 1.382(5) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C25 C27 120.5(3) . . ?
C24 C25 C26 118.8(3) . . ?
C27 C25 C26 120.7(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C14 C7 C8 121.8(2) . . ?
C14 C7 C4 122.8(2) . . ?
C8 C7 C4 115.4(2) . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C7 120.9(3) . . ?
C13 C8 C7 120.6(3) . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 C14 120.8(2) . . ?
C22 C21 C14 120.9(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 121.0(3) . . ?
C3 C4 C7 120.5(3) . . ?
C15 C14 C7 122.1(2) . . ?
C15 C14 C21 115.6(2) . . ?
C7 C14 C21 122.3(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C14 C15 C20 121.0(3) . . ?
C14 C15 C16 120.5(3) . . ?
C20 C15 C16 118.5(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
O1 C27 C25 125.4(3) . . ?
O1 C27 H27 117.3 . . ?
C25 C27 H27 117.3 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        61.09
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_p-FP2A
_database_code_depnum_ccdc_archive 'CCDC 1468362'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-FP2A
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 O'
_chemical_formula_weight         358.41

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                   11.475
_cell_length_b                   8.270
_cell_length_c                   20.338
_cell_angle_alpha                90.00
_cell_angle_beta                 103.70
_cell_angle_gamma                90.00
_cell_volume                     1875.3
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7203
_cell_measurement_theta_min      3.9580
_cell_measurement_theta_max      73.6060

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10283
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         73.74
_reflns_number_total             3667
_reflns_number_gt                3405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0507P)²+0.5077P] 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         3667
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.16954(9) 0.50964(13) 0.01767(5) 0.0500(3) Uani 1 1 d . . .
C21 C 0.10901(10) 0.71703(13) 0.23180(5) 0.0275(2) Uani 1 1 d . . .
C3 C 0.42176(9) 1.11188(14) 0.29268(5) 0.0279(2) Uani 1 1 d . . .
C14 C 0.21289(9) 0.77413(14) 0.28589(5) 0.0270(2) Uani 1 1 d . . .
C12 C 0.24979(9) 1.01647(13) 0.21643(5) 0.0259(2) Uani 1 1 d . . .
C7 C 0.33984(9) 1.13568(13) 0.22605(5) 0.0274(2) Uani 1 1 d . . .
C25 C -0.10125(10) 0.72239(16) 0.17678(6) 0.0349(3) Uani 1 1 d . . .
H25 H -0.1790 0.7555 0.1759 0.042 Uiso 1 1 calc R . .
C22 C 0.12997(10) 0.61915(14) 0.17983(6) 0.0315(3) Uani 1 1 d . . .
H22 H 0.2072 0.5821 0.1816 0.038 Uiso 1 1 calc R . .
C13 C 0.27300(9) 0.90961(13) 0.27730(5) 0.0259(2) Uani 1 1 d . . .
C5 C 0.44014(10) 0.94155(15) 0.39104(5) 0.0304(2) Uani 1 1 d . . .
H5 H 0.4123 0.8583 0.4140 0.036 Uiso 1 1 calc R . .
C9 C 0.25054(11) 1.25537(15) 0.11925(6) 0.0344(3) Uani 1 1 d . . .
H9 H 0.2500 1.3340 0.0865 0.041 Uiso 1 1 calc R . .
C8 C 0.34104(11) 1.25425(15) 0.17819(6) 0.0330(3) Uani 1 1 d . . .
H8 H 0.4014 1.3318 0.1854 0.040 Uiso 1 1 calc R . .
C6 C 0.54214(10) 1.02907(16) 0.42209(6) 0.0336(3) Uani 1 1 d . . .
H6 H 0.5824 1.0032 0.4661 0.040 Uiso 1 1 calc R . .
C24 C -0.07924(10) 0.62997(14) 0.12400(6) 0.0320(3) Uani 1 1 d . . .
C26 C -0.00781(10) 0.76558(15) 0.23073(6) 0.0329(3) Uani 1 1 d . . .
H26 H -0.0230 0.8268 0.2661 0.039 Uiso 1 1 calc R . .
C11 C 0.15903(10) 1.01963(14) 0.15689(5) 0.0297(2) Uani 1 1 d . . .
H11 H 0.0982 0.9426 0.1493 0.036 Uiso 1 1 calc R . .
C10 C 0.16074(10) 1.13911(15) 0.10917(6) 0.0327(3) Uani 1 1 d . . .
H10 H 0.1004 1.1413 0.0696 0.039 Uiso 1 1 calc R . .
C27 C -0.17903(11) 0.58995(16) 0.06587(6) 0.0389(3) Uani 1 1 d . . .
H27 H -0.2548 0.6293 0.0663 0.047 Uiso 1 1 calc R . .
C4 C 0.38034(9) 0.98098(13) 0.32482(5) 0.0265(2) Uani 1 1 d . . .
C15 C 0.24557(10) 0.66994(14) 0.34739(5) 0.0292(2) Uani 1 1 d . . .
C23 C 0.03707(11) 0.57695(15) 0.12583(6) 0.0337(3) Uani 1 1 d . . .
H23 H 0.0519 0.5136 0.0909 0.040 Uiso 1 1 calc R . .
C20 C 0.17625(11) 0.67335(15) 0.39499(6) 0.0346(3) Uani 1 1 d . . .
H20 H 0.1073 0.7364 0.3872 0.042 Uiso 1 1 calc R . .
C16 C 0.34524(11) 0.56857(16) 0.35844(6) 0.0389(3) Uani 1 1 d . . .
H16 H 0.3906 0.5619 0.3262 0.047 Uiso 1 1 calc R . .
C1 C 0.58494(10) 1.15383(16) 0.38877(6) 0.0355(3) Uani 1 1 d . . .
H1 H 0.6545 1.2084 0.4101 0.043 Uiso 1 1 calc R . .
C2 C 0.52442(10) 1.19772(15) 0.32368(6) 0.0340(3) Uani 1 1 d . . .
H2 H 0.5519 1.2825 0.3014 0.041 Uiso 1 1 calc R . .
C17 C 0.37724(13) 0.47736(17) 0.41735(7) 0.0452(3) Uani 1 1 d . . .
H17 H 0.4441 0.4102 0.4245 0.054 Uiso 1 1 calc R . .
C19 C 0.20948(12) 0.58306(17) 0.45405(6) 0.0425(3) Uani 1 1 d . . .
H19 H 0.1637 0.5881 0.4861 0.051 Uiso 1 1 calc R . .
C18 C 0.30999(13) 0.48607(17) 0.46541(7) 0.0446(3) Uani 1 1 d . . .
H18 H 0.3325 0.4267 0.5052 0.054 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 C27 1.2101(17) . ?
C21 C26 1.3945(16) . ?
C21 C22 1.3969(16) . ?
C21 C14 1.4943(15) . ?
C3 C2 1.3919(16) . ?
C3 C4 1.4045(16) . ?
C3 C7 1.4682(15) . ?
C14 C13 1.3486(16) . ?
C14 C15 1.4918(15) . ?
C12 C11 1.3980(15) . ?
C12 C7 1.4079(15) . ?
C12 C13 1.4928(14) . ?
C7 C8 1.3841(16) . ?
C25 C26 1.3870(16) . ?
C25 C24 1.3889(18) . ?
C25 H25 0.9300 . ?
C22 C23 1.3819(16) . ?
C22 H22 0.9300 . ?
C13 C4 1.4952(14) . ?
C5 C6 1.3938(16) . ?
C5 C4 1.3976(15) . ?
C5 H5 0.9300 . ?
C9 C8 1.3876(17) . ?
C9 C10 1.3887(17) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C6 C1 1.3866(18) . ?
C6 H6 0.9300 . ?
C24 C23 1.3969(17) . ?
C24 C27 1.4755(16) . ?
C26 H26 0.9300 . ?
C11 C10 1.3885(16) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C27 H27 0.9300 . ?
C15 C20 1.3913(16) . ?
C15 C16 1.3927(17) . ?
C23 H23 0.9300 . ?
C20 C19 1.3887(17) . ?
C20 H20 0.9300 . ?
C16 C17 1.3896(18) . ?
C16 H16 0.9300 . ?
C1 C2 1.3895(17) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9300 . ?
C19 C18 1.379(2) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 C21 C22 119.49(10) . . ?
C26 C21 C14 121.12(10) . . ?
C22 C21 C14 119.34(10) . . ?
C2 C3 C4 121.72(10) . . ?
C2 C3 C7 129.64(11) . . ?
C4 C3 C7 108.64(9) . . ?
C13 C14 C15 123.63(10) . . ?
C13 C14 C21 120.69(10) . . ?
C15 C14 C21 115.66(9) . . ?
C11 C12 C7 118.61(10) . . ?
C11 C12 C13 132.80(10) . . ?
C7 C12 C13 108.57(9) . . ?
C8 C7 C12 121.85(10) . . ?
C8 C7 C3 129.29(10) . . ?
C12 C7 C3 108.83(9) . . ?
C26 C25 C24 120.35(11) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C22 C21 120.60(11) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C14 C13 C12 127.09(10) . . ?
C14 C13 C4 127.77(10) . . ?
C12 C13 C4 105.08(9) . . ?
C6 C5 C4 118.91(11) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C8 C9 C10 120.03(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C7 C8 C9 118.82(11) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C1 C6 C5 121.44(11) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C25 C24 C23 119.97(11) . . ?
C25 C24 C27 119.61(11) . . ?
C23 C24 C27 120.42(11) . . ?
C25 C26 C21 119.89(11) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C10 C11 C12 119.20(11) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C10 C9 121.48(11) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C27 C24 124.79(13) . . ?
O1 C27 H27 117.6 . . ?
C24 C27 H27 117.6 . . ?
C5 C4 C3 119.03(10) . . ?
C5 C4 C13 132.23(10) . . ?
C3 C4 C13 108.74(9) . . ?
C20 C15 C16 118.88(11) . . ?
C20 C15 C14 120.01(10) . . ?
C16 C15 C14 121.12(10) . . ?
C22 C23 C24 119.63(11) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C20 C15 120.38(12) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C17 C16 C15 120.34(12) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C6 C1 C2 120.33(11) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 118.47(11) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C18 C17 C16 120.21(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C19 C20 120.35(12) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C18 C17 119.76(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C21 C14 C13 -91.11(13) . . . . ?
C22 C21 C14 C13 86.04(14) . . . . ?
C26 C21 C14 C15 90.41(13) . . . . ?
C22 C21 C14 C15 -92.44(12) . . . . ?
C11 C12 C7 C8 -0.42(16) . . . . ?
C13 C12 C7 C8 -179.06(10) . . . . ?
C11 C12 C7 C3 177.80(9) . . . . ?
C13 C12 C7 C3 -0.84(12) . . . . ?
C2 C3 C7 C8 -3.1(2) . . . . ?
C4 C3 C7 C8 176.43(11) . . . . ?
C2 C3 C7 C12 178.85(11) . . . . ?
C4 C3 C7 C12 -1.61(12) . . . . ?
C26 C21 C22 C23 3.25(17) . . . . ?
C14 C21 C22 C23 -173.95(10) . . . . ?
C15 C14 C13 C12 177.14(10) . . . . ?
C21 C14 C13 C12 -1.22(17) . . . . ?
C15 C14 C13 C4 0.33(17) . . . . ?
C21 C14 C13 C4 -178.02(10) . . . . ?
C11 C12 C13 C14 7.03(19) . . . . ?
C7 C12 C13 C14 -174.59(10) . . . . ?
C11 C12 C13 C4 -175.58(11) . . . . ?
C7 C12 C13 C4 2.80(11) . . . . ?
C12 C7 C8 C9 0.20(17) . . . . ?
C3 C7 C8 C9 -177.63(11) . . . . ?
C10 C9 C8 C7 0.14(18) . . . . ?
C4 C5 C6 C1 0.12(17) . . . . ?
C26 C25 C24 C23 1.45(18) . . . . ?
C26 C25 C24 C27 -177.87(11) . . . . ?
C24 C25 C26 C21 0.47(18) . . . . ?
C22 C21 C26 C25 -2.80(17) . . . . ?
C14 C21 C26 C25 174.34(11) . . . . ?
C7 C12 C11 C10 0.30(16) . . . . ?
C13 C12 C11 C10 178.55(11) . . . . ?
C12 C11 C10 C9 0.03(17) . . . . ?
C8 C9 C10 C11 -0.25(18) . . . . ?
C25 C24 C27 O1 -179.52(12) . . . . ?
C23 C24 C27 O1 1.15(19) . . . . ?
C6 C5 C4 C3 -2.71(16) . . . . ?
C6 C5 C4 C13 177.95(11) . . . . ?
C2 C3 C4 C5 3.49(16) . . . . ?
C7 C3 C4 C5 -176.09(9) . . . . ?
C2 C3 C4 C13 -177.03(10) . . . . ?
C7 C3 C4 C13 3.39(12) . . . . ?
C14 C13 C4 C5 -7.05(19) . . . . ?
C12 C13 C4 C5 175.58(11) . . . . ?
C14 C13 C4 C3 173.56(11) . . . . ?
C12 C13 C4 C3 -3.80(11) . . . . ?
C13 C14 C15 C20 105.33(13) . . . . ?
C21 C14 C15 C20 -76.24(14) . . . . ?
C13 C14 C15 C16 -74.47(15) . . . . ?
C21 C14 C15 C16 103.97(13) . . . . ?
C21 C22 C23 C24 -1.34(18) . . . . ?
C25 C24 C23 C22 -1.02(18) . . . . ?
C27 C24 C23 C22 178.30(11) . . . . ?
C16 C15 C20 C19 3.12(18) . . . . ?
C14 C15 C20 C19 -176.68(11) . . . . ?
C20 C15 C16 C17 -2.48(19) . . . . ?
C14 C15 C16 C17 177.32(12) . . . . ?
C5 C6 C1 C2 1.84(18) . . . . ?
C6 C1 C2 C3 -1.11(17) . . . . ?
C4 C3 C2 C1 -1.56(17) . . . . ?
C7 C3 C2 C1 177.92(11) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C20 C19 C18 -1.5(2) . . . . ?
C20 C19 C18 C17 -0.7(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.9642
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9889
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.031
####################################################################### 
# 
# 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_p-P4A
_database_code_depnum_ccdc_archive 'CCDC 1468363'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-P4A
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H40 O2'
_chemical_formula_weight         720.86

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   P21

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

_cell_length_a                   9.9253(7)
_cell_length_b                   9.3614(5)
_cell_length_c                   22.1685(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.015(7)
_cell_angle_gamma                90.00
_cell_volume                     2034.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7386
_cell_measurement_theta_min      0.9480
_cell_measurement_theta_max      0.9480

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            12779
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         76.32
_reflns_number_total             7386
_reflns_number_gt                3413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1395P)²+1.6645P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         7386
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1163
_refine_ls_wR_factor_ref         0.3571
_refine_ls_wR_factor_gt          0.2996
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
C1 C 0.3744(7) 0.5923(9) 0.8630(4) 0.0624(19) Uani 1 1 d . . .
H1 H 0.3711 0.5211 0.8919 0.075 Uiso 1 1 calc R . .
C2 C 0.6309(6) 0.5858(8) 0.8892(3) 0.0513(16) Uani 1 1 d . . .
C3 C 0.4376(9) 0.3943(10) 0.3592(5) 0.079(3) Uani 1 1 d . . .
H3 H 0.4007 0.3305 0.3290 0.095 Uiso 1 1 calc R . .
C4 C 0.7295(7) 0.5416(8) 0.7929(4) 0.0536(17) Uani 1 1 d . . .
C5 C 0.5009(7) 0.6448(8) 0.8530(3) 0.0564(17) Uani 1 1 d . . .
C6 C 0.1295(8) 0.5798(9) 0.4251(4) 0.065(2) Uani 1 1 d . . .
C7 C 0.6361(6) 0.5762(9) 0.9554(3) 0.0563(18) Uani 1 1 d . . .
C8 C 0.9431(9) 0.3926(9) 0.8849(4) 0.069(2) Uani 1 1 d . . .
H8 H 0.9030 0.3274 0.8559 0.083 Uiso 1 1 calc R . .
C9 C 0.5013(9) 0.7536(9) 0.8112(4) 0.068(2) Uani 1 1 d . . .
H9 H 0.5838 0.7929 0.8045 0.082 Uiso 1 1 calc R . .
C10 C 1.0679(8) 0.3645(11) 0.9185(4) 0.075(2) Uani 1 1 d . . .
H10 H 1.1103 0.2780 0.9129 0.090 Uiso 1 1 calc R . .
C11 C 0.9413(8) 0.6178(9) 0.9368(3) 0.064(2) Uani 1 1 d . . .
H11 H 0.8999 0.7045 0.9430 0.077 Uiso 1 1 calc R . .
C12 C 0.7374(7) 0.5505(8) 0.8598(3) 0.0568(18) Uani 1 1 d . . .
C13 C 0.3657(8) 0.5194(9) 0.3677(4) 0.064(2) Uani 1 1 d . . .
C14 C 0.2205(9) 0.5417(10) 0.2634(4) 0.075(2) Uani 1 1 d . . .
C15 C 0.5538(9) 0.5849(14) 0.4465(5) 0.091(3) Uani 1 1 d . . .
H15 H 0.5927 0.6498 0.4760 0.109 Uiso 1 1 calc R . .
C16 C 0.8761(7) 0.5202(8) 0.8946(3) 0.0533(17) Uani 1 1 d . . .
C17 C 0.1243(7) 0.5883(9) 0.3591(4) 0.0619(19) Uani 1 1 d . . .
C18 C 0.8314(8) 0.5983(10) 0.7639(4) 0.0644(19) Uani 1 1 d . . .
H18 H 0.9076 0.6384 0.7877 0.077 Uiso 1 1 calc R . .
C19 C -0.0057(8) 0.6461(9) 0.3257(4) 0.064(2) Uani 1 1 d . . .
C20 C 0.6892(8) 0.4532(9) 0.9875(4) 0.068(2) Uani 1 1 d . . .
H20 H 0.7217 0.3768 0.9672 0.082 Uiso 1 1 calc R . .
C21 C 0.2290(7) 0.5498(9) 0.3299(4) 0.0587(19) Uani 1 1 d . . .
C22 C 0.3280(9) 0.5983(10) 0.2346(4) 0.075(2) Uani 1 1 d . . .
H22 H 0.4034 0.6409 0.2579 0.090 Uiso 1 1 calc R . .
C23 C -0.0063(9) 0.7566(9) 0.2841(4) 0.069(2) Uani 1 1 d . . .
H23 H 0.0759 0.7941 0.2761 0.083 Uiso 1 1 calc R . .
C24 C 0.4304(8) 0.6131(12) 0.4114(4) 0.072(2) Uani 1 1 d . . .
H24 H 0.3877 0.6994 0.4172 0.087 Uiso 1 1 calc R . .
C25 C 0.6196(11) 0.4581(17) 0.4374(5) 0.108(4) Uani 1 1 d . . .
H25 H 0.7038 0.4378 0.4607 0.130 Uiso 1 1 calc R . .
C26 C 0.2580(9) 0.6426(11) 0.8315(4) 0.075(2) Uani 1 1 d . . .
H26 H 0.1755 0.6051 0.8390 0.090 Uiso 1 1 calc R . .
C27 C 1.1318(9) 0.4594(12) 0.9598(4) 0.081(3) Uani 1 1 d . . .
H27 H 1.2178 0.4389 0.9813 0.097 Uiso 1 1 calc R . .
C28 C 0.6125(10) 0.4718(11) 0.6939(4) 0.078(2) Uani 1 1 d . . .
H28 H 0.5376 0.4291 0.6702 0.093 Uiso 1 1 calc R . .
C29 C 0.1158(10) 0.4730(11) 0.2273(5) 0.090(3) Uani 1 1 d . . .
H29 H 0.0478 0.4282 0.2448 0.108 Uiso 1 1 calc R . .
C30 C 0.6211(9) 0.4758(10) 0.7558(4) 0.073(2) Uani 1 1 d . . .
H30 H 0.5526 0.4334 0.7737 0.087 Uiso 1 1 calc R . .
C31 C 0.5870(8) 0.6867(9) 0.9885(4) 0.068(2) Uani 1 1 d . . .
H31 H 0.5502 0.7685 0.9686 0.081 Uiso 1 1 calc R . .
C32 C 0.1700(9) 0.4557(11) 0.4584(4) 0.079(3) Uani 1 1 d . . .
H32 H 0.1923 0.3753 0.4374 0.095 Uiso 1 1 calc R . .
C33 C 0.6434(9) 0.5597(13) 1.0843(5) 0.086(3) Uani 1 1 d . . .
H33 H 0.6458 0.5543 1.1264 0.103 Uiso 1 1 calc R . .
C34 C 0.8249(9) 0.5978(10) 0.7024(4) 0.074(2) Uani 1 1 d . . .
H34 H 0.8932 0.6415 0.6846 0.088 Uiso 1 1 calc R . .
C35 C 0.7157(11) 0.5316(10) 0.6658(4) 0.075(2) Uani 1 1 d . . .
C36 C 0.0926(9) 0.6942(11) 0.4593(4) 0.079(3) Uani 1 1 d . . .
H36 H 0.0626 0.7781 0.4391 0.095 Uiso 1 1 calc R . .
C37 C 0.6915(9) 0.4498(12) 1.0508(5) 0.085(3) Uani 1 1 d . . .
H37 H 0.7275 0.3690 1.0719 0.102 Uiso 1 1 calc R . .
C38 C 0.2573(9) 0.7474(13) 0.7888(4) 0.086(3) Uani 1 1 d . . .
H38 H 0.1755 0.7793 0.7667 0.103 Uiso 1 1 calc R . .
C39 C 0.1419(10) 0.5648(18) 0.5523(4) 0.103(5) Uani 1 1 d . . .
C40 C 0.5615(11) 0.3625(13) 0.3943(6) 0.098(3) Uani 1 1 d . . .
H40 H 0.6051 0.2768 0.3887 0.117 Uiso 1 1 calc R . .
C41 C -0.1314(8) 0.5955(11) 0.3389(5) 0.081(3) Uani 1 1 d . . .
H41 H -0.1335 0.5254 0.3684 0.098 Uiso 1 1 calc R . .
C42 C 1.0685(8) 0.5852(12) 0.9694(4) 0.074(2) Uani 1 1 d . . .
H42 H 1.1112 0.6496 0.9982 0.089 Uiso 1 1 calc R . .
C43 C 0.5935(10) 0.6734(13) 1.0516(4) 0.088(3) Uani 1 1 d . . .
H43 H 0.5608 0.7490 1.0725 0.105 Uiso 1 1 calc R . .
C44 C 0.0985(9) 0.6886(12) 0.5196(5) 0.084(3) Uani 1 1 d . . .
H44 H 0.0733 0.7682 0.5403 0.101 Uiso 1 1 calc R . .
C45 C 0.3795(11) 0.8052(11) 0.7788(4) 0.089(3) Uani 1 1 d . . .
H45 H 0.3806 0.8785 0.7506 0.107 Uiso 1 1 calc R . .
C46 C -0.1234(11) 0.8096(12) 0.2555(5) 0.097(3) Uani 1 1 d . . .
H46 H -0.1220 0.8842 0.2278 0.117 Uiso 1 1 calc R . .
C47 C -0.2509(9) 0.6500(13) 0.3079(5) 0.088(3) Uani 1 1 d . . .
H47 H -0.3342 0.6146 0.3155 0.105 Uiso 1 1 calc R . .
C48 C 0.2189(19) 0.5305(18) 0.1357(9) 0.136(6) Uani 1 1 d . . .
H48 H 0.2177 0.5281 0.0937 0.164 Uiso 1 1 calc R . .
C1A C -0.2476(12) 0.7557(14) 0.2661(5) 0.100(4) Uani 1 1 d . . .
H1A H -0.3285 0.7918 0.2447 0.120 Uiso 1 1 calc R . .
O2 O 0.7865(11) 0.5789(17) 0.5720(4) 0.167(5) Uani 1 1 d . . .
C1B C 0.3198(17) 0.5896(16) 0.1730(6) 0.121(5) Uani 1 1 d . . .
H1B H 0.3911 0.6286 0.1558 0.146 Uiso 1 1 calc R . .
C1C C 0.1779(10) 0.4479(13) 0.5193(5) 0.087(3) Uani 1 1 d . . .
H1C H 0.2076 0.3640 0.5396 0.104 Uiso 1 1 calc R . .
C1D C 0.1115(19) 0.4705(17) 0.1634(7) 0.154(8) Uani 1 1 d . . .
H1D H 0.0373 0.4289 0.1389 0.185 Uiso 1 1 calc R . .
O6 O 0.1273(13) 0.663(2) 0.6482(4) 0.205(7) Uani 1 1 d . . .
C1E C 0.1489(14) 0.552(2) 0.6133(6) 0.132(6) Uani 1 1 d . . .
H1E H 0.1691 0.4629 0.6314 0.159 Uiso 1 1 calc R . .
C1F C 0.7011(15) 0.5273(14) 0.6018(6) 0.111(4) Uani 1 1 d . . .
H1F H 0.6238 0.4837 0.5805 0.133 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
C1 C26 1.338(11) . ?
C1 C5 1.398(10) . ?
C2 C12 1.367(10) . ?
C2 C7 1.463(10) . ?
C2 C5 1.512(9) . ?
C3 C40 1.381(13) . ?
C3 C13 1.398(11) . ?
C4 C18 1.387(10) . ?
C4 C30 1.392(11) . ?
C4 C12 1.474(10) . ?
C5 C9 1.379(11) . ?
C6 C36 1.394(12) . ?
C6 C32 1.400(13) . ?
C6 C17 1.459(11) . ?
C7 C31 1.400(11) . ?
C7 C20 1.411(11) . ?
C8 C10 1.367(11) . ?
C8 C16 1.400(10) . ?
C9 C45 1.392(12) . ?
C10 C27 1.359(14) . ?
C11 C42 1.387(11) . ?
C11 C16 1.392(10) . ?
C12 C16 1.497(10) . ?
C13 C24 1.389(12) . ?
C13 C21 1.505(10) . ?
C14 C29 1.368(13) . ?
C14 C22 1.429(12) . ?
C14 C21 1.467(11) . ?
C15 C24 1.370(12) . ?
C15 C25 1.386(18) . ?
C17 C21 1.356(10) . ?
C17 C19 1.485(11) . ?
C18 C34 1.355(11) . ?
C19 C23 1.386(11) . ?
C19 C41 1.407(11) . ?
C20 C37 1.400(12) . ?
C22 C1B 1.356(14) . ?
C23 C46 1.330(13) . ?
C25 C40 1.369(16) . ?
C26 C38 1.363(14) . ?
C27 C42 1.368(14) . ?
C28 C30 1.361(12) . ?
C28 C35 1.397(13) . ?
C29 C1D 1.410(18) . ?
C31 C43 1.396(12) . ?
C32 C1C 1.342(13) . ?
C33 C43 1.338(15) . ?
C33 C37 1.397(15) . ?
C34 C35 1.393(13) . ?
C35 C1F 1.404(14) . ?
C36 C44 1.328(13) . ?
C38 C45 1.377(15) . ?
C39 C1E 1.349(14) . ?
C39 C1C 1.394(17) . ?
C39 C44 1.399(17) . ?
C41 C47 1.373(12) . ?
C46 C1A 1.385(15) . ?
C47 C1A 1.359(16) . ?
C48 C1B 1.32(2) . ?
C48 C1D 1.43(2) . ?
O2 C1F 1.251(14) . ?
O6 C1E 1.34(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
C26 C1 C5 121.2(9) . . ?
C12 C2 C7 123.7(6) . . ?
C12 C2 C5 119.6(7) . . ?
C7 C2 C5 116.6(6) . . ?
C40 C3 C13 122.2(10) . . ?
C18 C4 C30 116.5(7) . . ?
C18 C4 C12 121.2(7) . . ?
C30 C4 C12 122.3(7) . . ?
C9 C5 C1 117.6(8) . . ?
C9 C5 C2 122.3(7) . . ?
C1 C5 C2 120.0(7) . . ?
C36 C6 C32 115.4(8) . . ?
C36 C6 C17 122.2(8) . . ?
C32 C6 C17 122.4(8) . . ?
C31 C7 C20 118.2(8) . . ?
C31 C7 C2 121.3(7) . . ?
C20 C7 C2 120.5(7) . . ?
C10 C8 C16 119.5(9) . . ?
C5 C9 C45 120.6(9) . . ?
C27 C10 C8 121.9(9) . . ?
C42 C11 C16 119.7(8) . . ?
C2 C12 C4 124.8(7) . . ?
C2 C12 C16 121.2(7) . . ?
C4 C12 C16 114.0(6) . . ?
C24 C13 C3 115.7(8) . . ?
C24 C13 C21 123.1(8) . . ?
C3 C13 C21 121.2(8) . . ?
C29 C14 C22 117.7(10) . . ?
C29 C14 C21 122.1(10) . . ?
C22 C14 C21 120.1(9) . . ?
C24 C15 C25 118.8(11) . . ?
C11 C16 C8 118.8(7) . . ?
C11 C16 C12 121.1(7) . . ?
C8 C16 C12 120.2(7) . . ?
C21 C17 C6 123.7(7) . . ?
C21 C17 C19 122.0(8) . . ?
C6 C17 C19 114.3(7) . . ?
C34 C18 C4 122.9(8) . . ?
C23 C19 C41 118.5(8) . . ?
C23 C19 C17 121.1(7) . . ?
C41 C19 C17 120.2(8) . . ?
C37 C20 C7 118.0(9) . . ?
C17 C21 C14 124.4(7) . . ?
C17 C21 C13 118.5(7) . . ?
C14 C21 C13 117.0(7) . . ?
C1B C22 C14 119.7(11) . . ?
C46 C23 C19 120.5(9) . . ?
C15 C24 C13 123.3(10) . . ?
C40 C25 C15 120.3(10) . . ?
C1 C26 C38 121.7(9) . . ?
C10 C27 C42 119.4(8) . . ?
C30 C28 C35 120.2(9) . . ?
C14 C29 C1D 119.7(13) . . ?
C28 C30 C4 122.0(8) . . ?
C43 C31 C7 119.6(8) . . ?
C1C C32 C6 122.8(10) . . ?
C43 C33 C37 115.2(10) . . ?
C18 C34 C35 119.8(8) . . ?
C34 C35 C28 118.6(8) . . ?
C34 C35 C1F 123.3(10) . . ?
C28 C35 C1F 118.1(10) . . ?
C44 C36 C6 122.8(10) . . ?
C33 C37 C20 124.3(9) . . ?
C26 C38 C45 119.1(8) . . ?
C1E C39 C1C 118.5(16) . . ?
C1E C39 C44 124.0(16) . . ?
C1C C39 C44 117.5(9) . . ?
C25 C40 C3 119.6(10) . . ?
C47 C41 C19 119.7(10) . . ?
C27 C42 C11 120.7(9) . . ?
C33 C43 C31 124.6(10) . . ?
C36 C44 C39 121.0(10) . . ?
C38 C45 C9 119.8(9) . . ?
C23 C46 C1A 121.2(11) . . ?
C1A C47 C41 120.0(10) . . ?
C1B C48 C1D 116.1(18) . . ?
C47 C1A C46 119.9(11) . . ?
C48 C1B C22 125.3(17) . . ?
C32 C1C C39 120.4(11) . . ?
C29 C1D C48 121.3(15) . . ?
O6 C1E C39 121.4(17) . . ?
O2 C1F C35 123.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        76.32
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_p-P4A2
_database_code_depnum_ccdc_archive 'CCDC 1468364'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-P4A2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 O2'
_chemical_formula_weight         388.44

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           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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'

_cell_length_a                   20.259
_cell_length_b                   10.585
_cell_length_c                   9.940
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2131.5
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3569
_cell_measurement_theta_min      4.3550
_cell_measurement_theta_max      62.1950

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            8032
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.36
_diffrn_reflns_theta_max         62.51
_reflns_number_total             2417
_reflns_number_gt                2265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0710P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_number_reflns         2417
_refine_ls_number_parameters     271
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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
C23 C 0.11251(11) 0.0960(2) 0.1433(2) 0.0465(5) Uani 1 1 d . . .
H23 H 0.0787 0.1342 0.0948 0.056 Uiso 1 1 calc R . .
C27 C 0.18195(11) 0.0873(2) 0.3386(2) 0.0472(5) Uani 1 1 d . . .
H27 H 0.1951 0.1199 0.4212 0.057 Uiso 1 1 calc R . .
C22 C 0.12846(10) 0.1414(2) 0.2709(2) 0.0413(5) Uani 1 1 d . . .
C20 C 0.10863(11) 0.4310(2) 0.4890(2) 0.0507(5) Uani 1 1 d . . .
H20 H 0.0735 0.4053 0.5427 0.061 Uiso 1 1 calc R . .
C14 C 0.08862(10) 0.24465(19) 0.33379(19) 0.0410(4) Uani 1 1 d . . .
C8 C -0.01394(10) 0.1136(2) 0.3106(2) 0.0439(5) Uani 1 1 d . . .
C16 C 0.18090(10) 0.3968(2) 0.3018(2) 0.0455(5) Uani 1 1 d . . .
H16 H 0.1948 0.3480 0.2293 0.055 Uiso 1 1 calc R . .
C25 C 0.19695(11) -0.0620(2) 0.1593(2) 0.0499(5) Uani 1 1 d . . .
C18 C 0.19611(11) 0.5782(2) 0.4439(3) 0.0499(5) Uani 1 1 d . . .
C26 C 0.21529(12) -0.0138(2) 0.2839(3) 0.0526(6) Uani 1 1 d . . .
H26 H 0.2503 -0.0501 0.3306 0.063 Uiso 1 1 calc R . .
C4 C -0.02208(10) 0.3356(2) 0.3926(2) 0.0468(5) Uani 1 1 d . . .
C7 C 0.02203(10) 0.23169(19) 0.3467(2) 0.0418(5) Uani 1 1 d . . .
C15 C 0.12590(10) 0.3592(2) 0.3756(2) 0.0407(5) Uani 1 1 d . . .
C19 C 0.14298(12) 0.5389(2) 0.5216(3) 0.0550(6) Uani 1 1 d . . .
H19 H 0.1305 0.5860 0.5964 0.066 Uiso 1 1 calc R . .
C13 C 0.00657(13) -0.0047(2) 0.3563(3) 0.0529(6) Uani 1 1 d . . .
H13 H 0.0430 -0.0113 0.4128 0.063 Uiso 1 1 calc R . .
C28 C 0.23013(13) -0.1727(2) 0.0993(3) 0.0616(7) Uani 1 1 d . . .
H28 H 0.2167 -0.1976 0.0138 0.074 Uiso 1 1 calc R . .
C17 C 0.21530(12) 0.5055(2) 0.3346(3) 0.0498(5) Uani 1 1 d . . .
H17 H 0.2514 0.5299 0.2831 0.060 Uiso 1 1 calc R . .
O2 O 0.27307(11) -0.23312(18) 0.1523(3) 0.0840(6) Uani 1 1 d . . .
C9 C -0.06993(11) 0.1198(2) 0.2308(2) 0.0508(6) Uani 1 1 d . . .
H9 H -0.0853 0.1984 0.2029 0.061 Uiso 1 1 calc R . .
C24 C 0.14599(11) -0.0043(2) 0.0883(2) 0.0498(5) Uani 1 1 d . . .
H24 H 0.1346 -0.0338 0.0032 0.060 Uiso 1 1 calc R . .
C2 C -0.10115(15) 0.4140(3) 0.5530(4) 0.0783(9) Uani 1 1 d . . .
H2 H -0.1248 0.4033 0.6324 0.094 Uiso 1 1 calc R . .
C11 C -0.08169(13) -0.1045(3) 0.2356(3) 0.0665(7) Uani 1 1 d . . .
H11 H -0.1037 -0.1777 0.2099 0.080 Uiso 1 1 calc R . .
C10 C -0.10380(13) 0.0113(2) 0.1915(3) 0.0600(6) Uani 1 1 d . . .
H10 H -0.1407 0.0171 0.1362 0.072 Uiso 1 1 calc R . .
O1 O 0.21953(13) 0.7662(2) 0.5660(3) 0.0910(7) Uani 1 1 d . . .
C21 C 0.23361(14) 0.6933(3) 0.4774(3) 0.0665(7) Uani 1 1 d . . .
H21 H 0.2709 0.7109 0.4263 0.080 Uiso 1 1 calc R . .
C12 C -0.02724(14) -0.1124(2) 0.3176(3) 0.0630(7) Uani 1 1 d . . .
H12 H -0.0129 -0.1910 0.3474 0.076 Uiso 1 1 calc R . .
C3 C -0.05936(13) 0.3199(2) 0.5092(3) 0.0602(6) Uani 1 1 d . . .
H3 H -0.0560 0.2452 0.5580 0.072 Uiso 1 1 calc R . .
C5 C -0.02884(14) 0.4462(2) 0.3196(3) 0.0588(6) Uani 1 1 d . . .
H5 H -0.0045 0.4583 0.2414 0.071 Uiso 1 1 calc R . .
C6 C -0.07237(17) 0.5394(3) 0.3639(4) 0.0801(9) Uani 1 1 d U . .
H6 H -0.0773 0.6133 0.3143 0.096 Uiso 1 1 calc R . .
C1 C -0.10817(17) 0.5230(3) 0.4804(4) 0.0824(9) Uani 1 1 d U . .
H1 H -0.1370 0.5857 0.5096 0.099 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
C23 C24 1.374(3) . ?
C23 C22 1.394(3) . ?
C23 H23 0.9300 . ?
C27 C26 1.378(3) . ?
C27 C22 1.398(3) . ?
C27 H27 0.9300 . ?
C22 C14 1.495(3) . ?
C20 C19 1.377(3) . ?
C20 C15 1.404(3) . ?
C20 H20 0.9300 . ?
C14 C7 1.362(3) . ?
C14 C15 1.488(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.396(3) . ?
C8 C7 1.490(3) . ?
C16 C17 1.384(3) . ?
C16 C15 1.392(3) . ?
C16 H16 0.9300 . ?
C25 C26 1.389(4) . ?
C25 C24 1.392(3) . ?
C25 C28 1.477(3) . ?
C18 C17 1.388(4) . ?
C18 C19 1.388(4) . ?
C18 C21 1.473(3) . ?
C26 H26 0.9300 . ?
C4 C5 1.384(3) . ?
C4 C3 1.393(4) . ?
C4 C7 1.488(3) . ?
C19 H19 0.9300 . ?
C13 C12 1.384(3) . ?
C13 H13 0.9300 . ?
C28 O2 1.201(3) . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9300 . ?
C24 H24 0.9300 . ?
C2 C1 1.368(5) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C11 C12 1.374(4) . ?
C11 C10 1.377(4) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
O1 C21 1.206(4) . ?
C21 H21 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C1 1.377(6) . ?
C6 H6 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C26 C27 C22 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C23 C22 C27 118.4(2) . . ?
C23 C22 C14 120.47(19) . . ?
C27 C22 C14 121.10(19) . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C7 C14 C15 123.97(18) . . ?
C7 C14 C22 120.02(18) . . ?
C15 C14 C22 115.99(16) . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C7 119.87(19) . . ?
C13 C8 C7 121.9(2) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 C28 122.0(2) . . ?
C24 C25 C28 118.7(2) . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 C21 119.4(2) . . ?
C19 C18 C21 121.5(2) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C7 121.6(2) . . ?
C3 C4 C7 119.5(2) . . ?
C14 C7 C4 123.31(18) . . ?
C14 C7 C8 123.10(18) . . ?
C4 C7 C8 113.55(16) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C14 119.49(19) . . ?
C20 C15 C14 122.59(19) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C12 C13 C8 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O2 C28 C25 125.1(3) . . ?
O2 C28 H28 117.5 . . ?
C25 C28 H28 117.5 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O1 C21 C18 124.9(3) . . ?
O1 C21 H21 117.5 . . ?
C18 C21 H21 117.5 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C23 C22 C27 3.7(3) . . . . ?
C24 C23 C22 C14 -175.7(2) . . . . ?
C26 C27 C22 C23 -4.1(3) . . . . ?
C26 C27 C22 C14 175.3(2) . . . . ?
C23 C22 C14 C7 54.6(3) . . . . ?
C27 C22 C14 C7 -124.8(2) . . . . ?
C23 C22 C14 C15 -123.8(2) . . . . ?
C27 C22 C14 C15 56.9(3) . . . . ?
C22 C27 C26 C25 1.2(3) . . . . ?
C24 C25 C26 C27 2.2(3) . . . . ?
C28 C25 C26 C27 -178.1(2) . . . . ?
C15 C14 C7 C4 5.9(3) . . . . ?
C22 C14 C7 C4 -172.3(2) . . . . ?
C15 C14 C7 C8 -176.79(19) . . . . ?
C22 C14 C7 C8 5.0(3) . . . . ?
C5 C4 C7 C14 62.9(3) . . . . ?
C3 C4 C7 C14 -119.4(2) . . . . ?
C5 C4 C7 C8 -114.7(2) . . . . ?
C3 C4 C7 C8 63.1(3) . . . . ?
C9 C8 C7 C14 -131.4(2) . . . . ?
C13 C8 C7 C14 49.4(3) . . . . ?
C9 C8 C7 C4 46.2(3) . . . . ?
C13 C8 C7 C4 -133.0(2) . . . . ?
C17 C16 C15 C20 -3.6(3) . . . . ?
C17 C16 C15 C14 177.52(19) . . . . ?
C19 C20 C15 C16 3.5(3) . . . . ?
C19 C20 C15 C14 -177.7(2) . . . . ?
C7 C14 C15 C16 -145.7(2) . . . . ?
C22 C14 C15 C16 32.6(3) . . . . ?
C7 C14 C15 C20 35.5(3) . . . . ?
C22 C14 C15 C20 -146.2(2) . . . . ?
C15 C20 C19 C18 -0.9(4) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C21 C18 C19 C20 -179.8(2) . . . . ?
C9 C8 C13 C12 2.4(3) . . . . ?
C7 C8 C13 C12 -178.3(2) . . . . ?
C26 C25 C28 O2 2.9(4) . . . . ?
C24 C25 C28 O2 -177.4(2) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C19 C18 C17 C16 1.5(3) . . . . ?
C21 C18 C17 C16 179.7(2) . . . . ?
C13 C8 C9 C10 -2.7(3) . . . . ?
C7 C8 C9 C10 178.0(2) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C26 C25 C24 C23 -2.6(3) . . . . ?
C28 C25 C24 C23 177.6(2) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C17 C18 C21 O1 176.4(3) . . . . ?
C19 C18 C21 O1 -5.3(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C8 C13 C12 C11 -0.9(4) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C5 C4 C3 C2 -1.4(4) . . . . ?
C7 C4 C3 C2 -179.2(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C7 C4 C5 C6 177.9(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C3 C2 C1 C6 -1.0(5) . . . . ?
C5 C6 C1 C2 -0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        62.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_p-P4Ac
_database_code_depnum_ccdc_archive 'CCDC 1468365'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-P4Ac
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 O'
_chemical_formula_weight         374.46

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.075
_cell_length_b                   11.785
_cell_length_c                   19.801
_cell_angle_alpha                81.99
_cell_angle_beta                 81.95
_cell_angle_gamma                89.78
_cell_volume                     2076.1
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7255
_cell_measurement_theta_min      3.8160
_cell_measurement_theta_max      73.5290

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            14065
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         73.86
_reflns_number_total             8116
_reflns_number_gt                7117
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0641P)²+0.6200P] 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         8116
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
O101 O 0.47993(13) 0.18318(9) 1.01860(5) 0.0438(3) Uani 1 1 d . . .
C121 C 0.85471(14) 0.10338(12) 0.82077(6) 0.0286(3) Uani 1 1 d . . .
C124 C 0.67023(16) 0.19872(12) 0.92345(7) 0.0323(3) Uani 1 1 d . . .
C109 C 0.80044(15) 0.18404(12) 0.61656(7) 0.0315(3) Uani 1 1 d . . .
H109 H 0.8927 0.1982 0.5896 0.038 Uiso 1 1 calc R . .
C114 C 0.95463(14) 0.05009(11) 0.76734(7) 0.0287(3) Uani 1 1 d . . .
C116 C 1.13207(16) -0.11568(12) 0.77789(7) 0.0360(3) Uani 1 1 d . . .
H116 H 1.0780 -0.1545 0.7514 0.043 Uiso 1 1 calc R . .
C126 C 0.84629(16) 0.22153(12) 0.81876(7) 0.0350(3) Uani 1 1 d . . .
H126 H 0.9016 0.2693 0.7829 0.042 Uiso 1 1 calc R . .
C122 C 0.77111(16) 0.03332(12) 0.87523(7) 0.0329(3) Uani 1 1 d . . .
H122 H 0.7776 -0.0459 0.8778 0.039 Uiso 1 1 calc R . .
C123 C 0.67867(16) 0.08030(12) 0.92539(7) 0.0335(3) Uani 1 1 d . . .
H123 H 0.6217 0.0324 0.9607 0.040 Uiso 1 1 calc R . .
C125 C 0.75592(17) 0.26884(12) 0.86991(7) 0.0362(3) Uani 1 1 d . . .
H125 H 0.7526 0.3480 0.8684 0.043 Uiso 1 1 calc R . .
C115 C 1.08640(14) -0.00818(12) 0.79327(6) 0.0300(3) Uani 1 1 d . . .
C107 C 0.92742(14) 0.05642(11) 0.70144(7) 0.0291(3) Uani 1 1 d . . .
C108 C 0.78969(15) 0.10883(12) 0.67793(7) 0.0307(3) Uani 1 1 d . . .
C104 C 1.03561(15) 0.01358(11) 0.64721(7) 0.0305(3) Uani 1 1 d . . .
C105 C 1.18452(16) 0.04765(12) 0.63617(7) 0.0335(3) Uani 1 1 d . . .
H105 H 1.2169 0.1009 0.6616 0.040 Uiso 1 1 calc R . .
C127 C 0.56745(17) 0.24576(13) 0.97816(7) 0.0369(3) Uani 1 1 d . . .
C103 C 0.98915(19) -0.06378(14) 0.60701(8) 0.0412(3) Uani 1 1 d . . .
H103 H 0.8896 -0.0864 0.6129 0.049 Uiso 1 1 calc R . .
C110 C 0.67552(17) 0.23842(13) 0.59487(8) 0.0376(3) Uani 1 1 d . . .
H110 H 0.6851 0.2894 0.5541 0.045 Uiso 1 1 calc R . .
C117 C 1.25738(18) -0.16568(14) 0.80155(8) 0.0432(3) Uani 1 1 d . . .
H117 H 1.2872 -0.2371 0.7903 0.052 Uiso 1 1 calc R . .
C106 C 1.28582(18) 0.00322(13) 0.58759(8) 0.0416(3) Uani 1 1 d . . .
H106 H 1.3854 0.0259 0.5812 0.050 Uiso 1 1 calc R . .
C120 C 1.16793(16) 0.04614(14) 0.83479(7) 0.0366(3) Uani 1 1 d . . .
H120 H 1.1380 0.1171 0.8467 0.044 Uiso 1 1 calc R . .
C119 C 1.29320(18) -0.00450(15) 0.85847(8) 0.0441(4) Uani 1 1 d . . .
H119 H 1.3467 0.0331 0.8857 0.053 Uiso 1 1 calc R . .
C118 C 1.33836(18) -0.11001(15) 0.84184(8) 0.0444(4) Uani 1 1 d . . .
H118 H 1.4224 -0.1436 0.8575 0.053 Uiso 1 1 calc R . .
C101 C 1.2386(2) -0.07457(14) 0.54877(8) 0.0469(4) Uani 1 1 d . . .
H101 H 1.3063 -0.1047 0.5165 0.056 Uiso 1 1 calc R . .
C102 C 1.0906(2) -0.10728(15) 0.55818(9) 0.0492(4) Uani 1 1 d . . .
H102 H 1.0584 -0.1589 0.5316 0.059 Uiso 1 1 calc R . .
C113 C 0.64841(17) 0.08545(16) 0.71556(8) 0.0442(4) Uani 1 1 d . . .
H113 H 0.6376 0.0329 0.7557 0.053 Uiso 1 1 calc R . .
C112 C 0.52415(18) 0.13989(19) 0.69361(9) 0.0551(5) Uani 1 1 d . . .
H112 H 0.4310 0.1243 0.7195 0.066 Uiso 1 1 calc R . .
C111 C 0.53731(18) 0.21698(16) 0.63365(9) 0.0479(4) Uani 1 1 d . . .
H111 H 0.4538 0.2540 0.6196 0.057 Uiso 1 1 calc R . .
C128 C 0.5734(2) 0.37167(15) 0.98207(9) 0.0539(4) Uani 1 1 d . . .
H12A H 0.4930 0.3909 1.0152 0.081 Uiso 1 1 calc R . .
H12B H 0.5645 0.4138 0.9377 0.081 Uiso 1 1 calc R . .
H12C H 0.6665 0.3910 0.9958 0.081 Uiso 1 1 calc R . .
C214 C 0.57546(14) 0.47679(11) 0.25031(7) 0.0294(3) Uani 1 1 d . . .
C216 C 0.44144(15) 0.37769(12) 0.17247(7) 0.0318(3) Uani 1 1 d . . .
H216 H 0.5339 0.3644 0.1483 0.038 Uiso 1 1 calc R . .
C215 C 0.43371(15) 0.43931(11) 0.22822(7) 0.0302(3) Uani 1 1 d . . .
C204 C 0.49747(15) 0.38236(12) 0.37033(7) 0.0320(3) Uani 1 1 d . . .
C208 C 0.74207(14) 0.48860(12) 0.33990(7) 0.0296(3) Uani 1 1 d . . .
C209 C 0.79963(15) 0.59999(12) 0.32345(7) 0.0305(3) Uani 1 1 d . . .
H209 H 0.7536 0.6537 0.2947 0.037 Uiso 1 1 calc R . .
C221 C 0.68207(14) 0.53892(11) 0.19292(6) 0.0282(3) Uani 1 1 d . . .
C207 C 0.60414(14) 0.45157(11) 0.31546(7) 0.0296(3) Uani 1 1 d . . .
C210 C 0.92533(16) 0.63152(13) 0.34969(7) 0.0344(3) Uani 1 1 d . . .
H210 H 0.9619 0.7064 0.3387 0.041 Uiso 1 1 calc R . .
C212 C 0.94156(17) 0.44160(14) 0.40842(8) 0.0408(3) Uani 1 1 d . . .
H212 H 0.9898 0.3879 0.4363 0.049 Uiso 1 1 calc R . .
C222 C 0.64336(16) 0.64325(13) 0.15859(8) 0.0375(3) Uani 1 1 d . . .
H222 H 0.5534 0.6762 0.1734 0.045 Uiso 1 1 calc R . .
C226 C 0.81774(16) 0.49182(13) 0.16988(8) 0.0376(3) Uani 1 1 d . . .
H226 H 0.8466 0.4230 0.1930 0.045 Uiso 1 1 calc R . .
C217 C 0.31420(16) 0.33594(13) 0.15241(8) 0.0364(3) Uani 1 1 d . . .
H217 H 0.3216 0.2933 0.1160 0.044 Uiso 1 1 calc R . .
C203 C 0.43201(16) 0.43311(14) 0.42633(8) 0.0389(3) Uani 1 1 d . . .
H203 H 0.4553 0.5090 0.4290 0.047 Uiso 1 1 calc R . .
C213 C 0.81413(16) 0.41000(13) 0.38339(8) 0.0369(3) Uani 1 1 d . . .
H213 H 0.7763 0.3356 0.3957 0.044 Uiso 1 1 calc R . .
C211 C 0.99656(16) 0.55268(14) 0.39194(7) 0.0381(3) Uani 1 1 d . . .
H211 H 1.0809 0.5742 0.4091 0.046 Uiso 1 1 calc R . .
C223 C 0.73733(17) 0.69893(13) 0.10248(8) 0.0402(3) Uani 1 1 d . . .
H223 H 0.7107 0.7695 0.0807 0.048 Uiso 1 1 calc R . .
C220 C 0.29334(16) 0.46294(13) 0.26133(7) 0.0370(3) Uani 1 1 d . . .
H220 H 0.2853 0.5059 0.2976 0.044 Uiso 1 1 calc R . .
C205 C 0.46507(17) 0.26790(13) 0.36798(8) 0.0403(3) Uani 1 1 d . . .
H205 H 0.5081 0.2325 0.3310 0.048 Uiso 1 1 calc R . .
C219 C 0.16583(16) 0.42313(15) 0.24076(8) 0.0441(4) Uani 1 1 d . . .
H219 H 0.0729 0.4400 0.2631 0.053 Uiso 1 1 calc R . .
O201 O 1.07921(19) 0.65188(14) -0.00777(8) 0.0803(5) Uani 1 1 d . . .
C224 C 0.87123(17) 0.65006(13) 0.07846(7) 0.0382(3) Uani 1 1 d . . .
C225 C 0.91012(18) 0.54587(14) 0.11319(8) 0.0435(4) Uani 1 1 d . . .
H225 H 0.9993 0.5122 0.0981 0.052 Uiso 1 1 calc R . .
C218 C 0.17577(16) 0.35820(14) 0.18705(8) 0.0415(3) Uani 1 1 d . . .
H218 H 0.0899 0.3297 0.1743 0.050 Uiso 1 1 calc R . .
C206 C 0.36830(18) 0.20644(15) 0.42093(10) 0.0506(4) Uani 1 1 d . . .
H206 H 0.3490 0.1293 0.4198 0.061 Uiso 1 1 calc R . .
C202 C 0.33268(18) 0.37232(17) 0.47810(8) 0.0493(4) Uani 1 1 d . . .
H202 H 0.2877 0.4077 0.5147 0.059 Uiso 1 1 calc R . .
C201 C 0.30071(17) 0.25850(17) 0.47506(9) 0.0540(5) Uani 1 1 d . . .
H201 H 0.2337 0.2173 0.5095 0.065 Uiso 1 1 calc R . .
C227 C 0.9736(2) 0.70490(17) 0.01679(8) 0.0505(4) Uani 1 1 d . . .
C228 C 0.9467(3) 0.8259(2) -0.01237(12) 0.0831(8) Uani 1 1 d . . .
H22A H 0.9659 0.8762 0.0197 0.125 Uiso 1 1 calc R . .
H22B H 0.8451 0.8332 -0.0206 0.125 Uiso 1 1 calc R . .
H22C H 1.0118 0.8460 -0.0549 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
O101 C127 1.2156(19) . ?
C121 C126 1.390(2) . ?
C121 C122 1.3956(18) . ?
C121 C114 1.4993(18) . ?
C124 C123 1.393(2) . ?
C124 C125 1.3934(19) . ?
C124 C127 1.4937(19) . ?
C109 C110 1.391(2) . ?
C109 C108 1.3926(19) . ?
C109 H109 0.9300 . ?
C114 C107 1.3535(18) . ?
C114 C115 1.4942(18) . ?
C116 C117 1.388(2) . ?
C116 C115 1.392(2) . ?
C116 H116 0.9300 . ?
C126 C125 1.389(2) . ?
C126 H126 0.9300 . ?
C122 C123 1.3831(19) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C125 H125 0.9300 . ?
C115 C120 1.3978(19) . ?
C107 C104 1.4912(18) . ?
C107 C108 1.4958(18) . ?
C108 C113 1.397(2) . ?
C104 C105 1.390(2) . ?
C104 C103 1.393(2) . ?
C105 C106 1.391(2) . ?
C105 H105 0.9300 . ?
C127 C128 1.498(2) . ?
C103 C102 1.389(2) . ?
C103 H103 0.9300 . ?
C110 C111 1.380(2) . ?
C110 H110 0.9300 . ?
C117 C118 1.386(2) . ?
C117 H117 0.9300 . ?
C106 C101 1.381(2) . ?
C106 H106 0.9300 . ?
C120 C119 1.391(2) . ?
C120 H120 0.9300 . ?
C119 C118 1.377(2) . ?
C119 H119 0.9300 . ?
C118 H118 0.9300 . ?
C101 C102 1.380(3) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C113 C112 1.388(2) . ?
C113 H113 0.9300 . ?
C112 C111 1.382(3) . ?
C112 H112 0.9300 . ?
C111 H111 0.9300 . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C214 C207 1.3441(19) . ?
C214 C221 1.4931(17) . ?
C214 C215 1.5023(19) . ?
C216 C217 1.386(2) . ?
C216 C215 1.3972(19) . ?
C216 H216 0.9300 . ?
C215 C220 1.3944(19) . ?
C204 C205 1.390(2) . ?
C204 C203 1.392(2) . ?
C204 C207 1.4992(18) . ?
C208 C209 1.3931(19) . ?
C208 C213 1.399(2) . ?
C208 C207 1.4914(18) . ?
C209 C210 1.390(2) . ?
C209 H209 0.9300 . ?
C221 C222 1.3885(19) . ?
C221 C226 1.3928(19) . ?
C210 C211 1.382(2) . ?
C210 H210 0.9300 . ?
C212 C211 1.382(2) . ?
C212 C213 1.392(2) . ?
C212 H212 0.9300 . ?
C222 C223 1.389(2) . ?
C222 H222 0.9300 . ?
C226 C225 1.382(2) . ?
C226 H226 0.9300 . ?
C217 C218 1.387(2) . ?
C217 H217 0.9300 . ?
C203 C202 1.385(2) . ?
C203 H203 0.9300 . ?
C213 H213 0.9300 . ?
C211 H211 0.9300 . ?
C223 C224 1.394(2) . ?
C223 H223 0.9300 . ?
C220 C219 1.384(2) . ?
C220 H220 0.9300 . ?
C205 C206 1.390(2) . ?
C205 H205 0.9300 . ?
C219 C218 1.387(2) . ?
C219 H219 0.9300 . ?
O201 C227 1.222(2) . ?
C224 C225 1.391(2) . ?
C224 C227 1.497(2) . ?
C225 H225 0.9300 . ?
C218 H218 0.9300 . ?
C206 C201 1.378(3) . ?
C206 H206 0.9300 . ?
C202 C201 1.385(3) . ?
C202 H202 0.9300 . ?
C201 H201 0.9300 . ?
C227 C228 1.495(3) . ?
C228 H22A 0.9600 . ?
C228 H22B 0.9600 . ?
C228 H22C 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
C126 C121 C122 118.72(12) . . ?
C126 C121 C114 121.61(12) . . ?
C122 C121 C114 119.64(12) . . ?
C123 C124 C125 118.80(13) . . ?
C123 C124 C127 118.70(12) . . ?
C125 C124 C127 122.48(13) . . ?
C110 C109 C108 121.12(13) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
C107 C114 C115 123.68(12) . . ?
C107 C114 C121 122.31(12) . . ?
C115 C114 C121 114.00(11) . . ?
C117 C116 C115 120.82(14) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C125 C126 C121 120.54(13) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C123 C122 C121 120.80(13) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 120.50(13) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C126 C125 C124 120.60(13) . . ?
C126 C125 H125 119.7 . . ?
C124 C125 H125 119.7 . . ?
C116 C115 C120 117.99(13) . . ?
C116 C115 C114 122.58(12) . . ?
C120 C115 C114 119.43(12) . . ?
C114 C107 C104 121.68(12) . . ?
C114 C107 C108 122.52(12) . . ?
C104 C107 C108 115.78(11) . . ?
C109 C108 C113 117.95(13) . . ?
C109 C108 C107 119.68(12) . . ?
C113 C108 C107 122.37(13) . . ?
C105 C104 C103 118.41(13) . . ?
C105 C104 C107 121.40(12) . . ?
C103 C104 C107 120.18(13) . . ?
C104 C105 C106 120.92(14) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
O101 C127 C124 120.66(13) . . ?
O101 C127 C128 120.51(14) . . ?
C124 C127 C128 118.83(13) . . ?
C102 C103 C104 120.45(16) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C111 C110 C109 120.20(14) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C118 C117 C116 120.50(15) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C101 C106 C105 120.03(15) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C119 C120 C115 120.91(14) . . ?
C119 C120 H120 119.5 . . ?
C115 C120 H120 119.5 . . ?
C118 C119 C120 120.36(15) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C119 C118 C117 119.39(14) . . ?
C119 C118 H118 120.3 . . ?
C117 C118 H118 120.3 . . ?
C102 C101 C106 119.65(15) . . ?
C102 C101 H101 120.2 . . ?
C106 C101 H101 120.2 . . ?
C101 C102 C103 120.52(15) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C112 C113 C108 120.59(15) . . ?
C112 C113 H113 119.7 . . ?
C108 C113 H113 119.7 . . ?
C111 C112 C113 120.71(15) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C110 C111 C112 119.35(15) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 H111 120.3 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C207 C214 C221 123.93(12) . . ?
C207 C214 C215 122.21(12) . . ?
C221 C214 C215 113.81(11) . . ?
C217 C216 C215 121.38(13) . . ?
C217 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?
C220 C215 C216 118.09(13) . . ?
C220 C215 C214 122.72(12) . . ?
C216 C215 C214 119.19(12) . . ?
C205 C204 C203 118.90(13) . . ?
C205 C204 C207 121.95(13) . . ?
C203 C204 C207 119.12(13) . . ?
C209 C208 C213 118.19(12) . . ?
C209 C208 C207 122.72(12) . . ?
C213 C208 C207 119.04(12) . . ?
C210 C209 C208 120.57(13) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C222 C221 C226 118.36(13) . . ?
C222 C221 C214 119.99(12) . . ?
C226 C221 C214 121.56(12) . . ?
C214 C207 C208 124.02(12) . . ?
C214 C207 C204 121.93(12) . . ?
C208 C207 C204 114.05(11) . . ?
C211 C210 C209 120.68(13) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C211 C212 C213 120.11(14) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C221 C222 C223 120.78(14) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C225 C226 C221 121.00(14) . . ?
C225 C226 H226 119.5 . . ?
C221 C226 H226 119.5 . . ?
C216 C217 C218 119.55(14) . . ?
C216 C217 H217 120.2 . . ?
C218 C217 H217 120.2 . . ?
C202 C203 C204 121.00(16) . . ?
C202 C203 H203 119.5 . . ?
C204 C203 H203 119.5 . . ?
C212 C213 C208 120.91(13) . . ?
C212 C213 H213 119.5 . . ?
C208 C213 H213 119.5 . . ?
C212 C211 C210 119.52(13) . . ?
C212 C211 H211 120.2 . . ?
C210 C211 H211 120.2 . . ?
C222 C223 C224 120.68(14) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C219 C220 C215 120.71(14) . . ?
C219 C220 H220 119.6 . . ?
C215 C220 H220 119.6 . . ?
C206 C205 C204 119.87(16) . . ?
C206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
C220 C219 C218 120.40(14) . . ?
C220 C219 H219 119.8 . . ?
C218 C219 H219 119.8 . . ?
C225 C224 C223 118.40(13) . . ?
C225 C224 C227 119.00(15) . . ?
C223 C224 C227 122.61(15) . . ?
C226 C225 C224 120.75(14) . . ?
C226 C225 H225 119.6 . . ?
C224 C225 H225 119.6 . . ?
C217 C218 C219 119.79(14) . . ?
C217 C218 H218 120.1 . . ?
C219 C218 H218 120.1 . . ?
C201 C206 C205 120.70(16) . . ?
C201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C201 C202 C203 119.58(16) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C206 C201 C202 119.90(14) . . ?
C206 C201 H201 120.1 . . ?
C202 C201 H201 120.1 . . ?
O201 C227 C228 121.18(17) . . ?
O201 C227 C224 120.04(18) . . ?
C228 C227 C224 118.75(17) . . ?
C227 C228 H22A 109.5 . . ?
C227 C228 H22B 109.5 . . ?
H22A C228 H22B 109.5 . . ?
C227 C228 H22C 109.5 . . ?
H22A C228 H22C 109.5 . . ?
H22B C228 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C126 C121 C114 C107 -70.04(18) . . . . ?
C122 C121 C114 C107 111.96(15) . . . . ?
C126 C121 C114 C115 109.07(14) . . . . ?
C122 C121 C114 C115 -68.94(16) . . . . ?
C122 C121 C126 C125 -0.2(2) . . . . ?
C114 C121 C126 C125 -178.23(13) . . . . ?
C126 C121 C122 C123 1.6(2) . . . . ?
C114 C121 C122 C123 179.67(12) . . . . ?
C121 C122 C123 C124 -1.7(2) . . . . ?
C125 C124 C123 C122 0.3(2) . . . . ?
C127 C124 C123 C122 179.22(13) . . . . ?
C121 C126 C125 C124 -1.1(2) . . . . ?
C123 C124 C125 C126 1.1(2) . . . . ?
C127 C124 C125 C126 -177.78(14) . . . . ?
C117 C116 C115 C120 -1.8(2) . . . . ?
C117 C116 C115 C114 178.35(13) . . . . ?
C107 C114 C115 C116 -45.5(2) . . . . ?
C121 C114 C115 C116 135.41(13) . . . . ?
C107 C114 C115 C120 134.67(14) . . . . ?
C121 C114 C115 C120 -44.42(17) . . . . ?
C115 C114 C107 C104 -5.4(2) . . . . ?
C121 C114 C107 C104 173.62(12) . . . . ?
C115 C114 C107 C108 176.05(12) . . . . ?
C121 C114 C107 C108 -4.9(2) . . . . ?
C110 C109 C108 C113 2.9(2) . . . . ?
C110 C109 C108 C107 -176.93(12) . . . . ?
C114 C107 C108 C109 134.95(14) . . . . ?
C104 C107 C108 C109 -43.69(17) . . . . ?
C114 C107 C108 C113 -44.9(2) . . . . ?
C104 C107 C108 C113 136.47(14) . . . . ?
C114 C107 C104 C105 -51.66(19) . . . . ?
C108 C107 C104 C105 126.99(14) . . . . ?
C114 C107 C104 C103 127.24(15) . . . . ?
C108 C107 C104 C103 -54.11(18) . . . . ?
C103 C104 C105 C106 -1.8(2) . . . . ?
C107 C104 C105 C106 177.08(13) . . . . ?
C123 C124 C127 O101 -8.8(2) . . . . ?
C125 C124 C127 O101 170.06(14) . . . . ?
C123 C124 C127 C128 171.61(15) . . . . ?
C125 C124 C127 C128 -9.6(2) . . . . ?
C105 C104 C103 C102 1.3(2) . . . . ?
C107 C104 C103 C102 -177.59(14) . . . . ?
C108 C109 C110 C111 -1.1(2) . . . . ?
C115 C116 C117 C118 0.9(2) . . . . ?
C104 C105 C106 C101 1.0(2) . . . . ?
C116 C115 C120 C119 1.7(2) . . . . ?
C114 C115 C120 C119 -178.49(13) . . . . ?
C115 C120 C119 C118 -0.6(2) . . . . ?
C120 C119 C118 C117 -0.3(2) . . . . ?
C116 C117 C118 C119 0.2(2) . . . . ?
C105 C106 C101 C102 0.4(2) . . . . ?
C106 C101 C102 C103 -0.9(3) . . . . ?
C104 C103 C102 C101 0.0(2) . . . . ?
C109 C108 C113 C112 -2.8(2) . . . . ?
C107 C108 C113 C112 177.01(16) . . . . ?
C108 C113 C112 C111 1.0(3) . . . . ?
C109 C110 C111 C112 -0.9(3) . . . . ?
C113 C112 C111 C110 0.9(3) . . . . ?
C217 C216 C215 C220 -3.2(2) . . . . ?
C217 C216 C215 C214 176.52(12) . . . . ?
C207 C214 C215 C220 53.71(19) . . . . ?
C221 C214 C215 C220 -128.96(14) . . . . ?
C207 C214 C215 C216 -125.97(14) . . . . ?
C221 C214 C215 C216 51.36(16) . . . . ?
C213 C208 C209 C210 0.0(2) . . . . ?
C207 C208 C209 C210 177.48(12) . . . . ?
C207 C214 C221 C222 -119.01(15) . . . . ?
C215 C214 C221 C222 63.71(16) . . . . ?
C207 C214 C221 C226 64.65(19) . . . . ?
C215 C214 C221 C226 -112.63(14) . . . . ?
C221 C214 C207 C208 4.0(2) . . . . ?
C215 C214 C207 C208 -178.96(12) . . . . ?
C221 C214 C207 C204 -175.95(12) . . . . ?
C215 C214 C207 C204 1.1(2) . . . . ?
C209 C208 C207 C214 45.9(2) . . . . ?
C213 C208 C207 C214 -136.67(14) . . . . ?
C209 C208 C207 C204 -134.14(13) . . . . ?
C213 C208 C207 C204 43.27(17) . . . . ?
C205 C204 C207 C214 65.65(19) . . . . ?
C203 C204 C207 C214 -116.20(16) . . . . ?
C205 C204 C207 C208 -114.29(15) . . . . ?
C203 C204 C207 C208 63.86(16) . . . . ?
C208 C209 C210 C211 0.8(2) . . . . ?
C226 C221 C222 C223 0.3(2) . . . . ?
C214 C221 C222 C223 -176.14(13) . . . . ?
C222 C221 C226 C225 -1.6(2) . . . . ?
C214 C221 C226 C225 174.76(14) . . . . ?
C215 C216 C217 C218 1.8(2) . . . . ?
C205 C204 C203 C202 -1.9(2) . . . . ?
C207 C204 C203 C202 179.89(13) . . . . ?
C211 C212 C213 C208 1.7(2) . . . . ?
C209 C208 C213 C212 -1.3(2) . . . . ?
C207 C208 C213 C212 -178.80(13) . . . . ?
C213 C212 C211 C210 -0.9(2) . . . . ?
C209 C210 C211 C212 -0.3(2) . . . . ?
C221 C222 C223 C224 1.4(2) . . . . ?
C216 C215 C220 C219 2.0(2) . . . . ?
C214 C215 C220 C219 -177.64(14) . . . . ?
C203 C204 C205 C206 0.2(2) . . . . ?
C207 C204 C205 C206 178.38(13) . . . . ?
C215 C220 C219 C218 0.5(2) . . . . ?
C222 C223 C224 C225 -1.7(2) . . . . ?
C222 C223 C224 C227 177.91(14) . . . . ?
C221 C226 C225 C224 1.3(2) . . . . ?
C223 C224 C225 C226 0.4(2) . . . . ?
C227 C224 C225 C226 -179.24(14) . . . . ?
C216 C217 C218 C219 0.8(2) . . . . ?
C220 C219 C218 C217 -1.9(3) . . . . ?
C204 C205 C206 C201 1.7(2) . . . . ?
C204 C203 C202 C201 1.6(2) . . . . ?
C205 C206 C201 C202 -2.0(2) . . . . ?
C203 C202 C201 C206 0.3(2) . . . . ?
C225 C224 C227 O201 9.5(2) . . . . ?
C223 C224 C227 O201 -170.14(17) . . . . ?
C225 C224 C227 C228 -168.68(18) . . . . ?
C223 C224 C227 C228 11.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.9617
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9977
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.039
