# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_mun1807
_database_code_depnum_ccdc_archive 'CCDC 1861151'
loop_
_audit_author_name
_audit_author_address
'M. J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2018-08-09 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H38 O4'
_chemical_formula_sum            'C58 H38 O4'
_chemical_formula_weight         798.88

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   17.2071(7)
_cell_length_b                   34.1615(14)
_cell_length_c                   14.3823(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8454.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7189
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      72.21

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12679
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.210
_diffrn_reflns_theta_max         72.369
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             3862
_reflns_number_gt                3349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.863

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+5.6403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 1239 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.1(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3862
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.12908(14) 0.15462(8) 0.4781(2) 0.0660(8) Uani 1 1 d . . . . .
O2 O 0.4184(2) 0.26408(9) 0.2998(3) 0.0915(12) Uani 1 1 d . . . . .
C1 C 0.500000 0.000000 0.0325(4) 0.0432(11) Uani 1 2 d S T P . .
C2 C 0.44048(19) 0.01770(10) -0.0307(3) 0.0492(9) Uani 1 1 d . . . . .
C3 C 0.4644(2) 0.01116(10) -0.1230(3) 0.0561(10) Uani 1 1 d . . . . .
C4 C 0.4230(3) 0.02690(13) -0.1969(4) 0.0762(14) Uani 1 1 d . . . . .
H4 H 0.439825 0.022846 -0.259050 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3574(3) 0.04842(14) -0.1788(4) 0.0836(17) Uani 1 1 d . . . . .
H5 H 0.328688 0.059302 -0.228935 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3326(3) 0.05444(13) -0.0890(4) 0.0769(15) Uani 1 1 d . . . . .
H6 H 0.286824 0.069313 -0.078195 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3734(2) 0.03911(11) -0.0136(4) 0.0602(11) Uani 1 1 d . . . . .
H7 H 0.355683 0.043218 0.048242 0.072 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.000000 0.1262(4) 0.0370(10) Uani 1 2 d S T P . .
C9 C 0.43379(16) 0.01570(8) 0.1816(2) 0.0357(7) Uani 1 1 d . . . . .
C10 C 0.44228(17) 0.05020(9) 0.2324(3) 0.0404(8) Uani 1 1 d . . . . .
H10 H 0.491813 0.062386 0.236102 0.048 Uiso 1 1 calc R U . . .
C11 C 0.37944(17) 0.06694(9) 0.2776(3) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.386174 0.090686 0.311017 0.052 Uiso 1 1 calc R U . . .
C12 C 0.30606(18) 0.04922(9) 0.2746(3) 0.0407(8) Uani 1 1 d . . . . .
C13 C 0.29944(18) 0.01356(9) 0.2278(3) 0.0449(8) Uani 1 1 d . . . . .
H13 H 0.250895 0.000321 0.227398 0.054 Uiso 1 1 calc R U . . .
C14 C 0.36209(18) -0.00287(9) 0.1820(3) 0.0451(9) Uani 1 1 d . . . . .
H14 H 0.355993 -0.027110 0.150482 0.054 Uiso 1 1 calc R U . . .
C15 C 0.23588(17) 0.06528(9) 0.3181(3) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.198478 0.046402 0.336756 0.052 Uiso 1 1 calc R U . . .
C16 C 0.21648(17) 0.10269(9) 0.3355(3) 0.0410(7) Uani 1 1 d . . . . .
C17 C 0.14072(17) 0.11110(9) 0.3814(2) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.09252(19) 0.14103(9) 0.3474(2) 0.0429(8) Uani 1 1 d . . . . .
H18 H 0.109691 0.156983 0.297311 0.051 Uiso 1 1 calc R U . . .
C19 C 0.02036(19) 0.14735(10) 0.3863(3) 0.0443(8) Uani 1 1 d . . . . .
H19 H -0.012915 0.166836 0.361128 0.053 Uiso 1 1 calc R U . . .
C20 C -0.00396(18) 0.12537(9) 0.4623(3) 0.0433(8) Uani 1 1 d . . . . .
C21 C 0.04491(19) 0.09699(10) 0.4990(3) 0.0475(9) Uani 1 1 d . . . . .
H21 H 0.029575 0.082737 0.552641 0.057 Uiso 1 1 calc R U . . .
C22 C 0.11576(18) 0.08941(9) 0.4577(3) 0.0446(8) Uani 1 1 d . . . . .
H22 H 0.147858 0.069155 0.481601 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0796(2) 0.13259(11) 0.5070(3) 0.0545(10) Uani 1 1 d . . . . .
H23 H -0.090426 0.118853 0.562918 0.065 Uiso 1 1 calc R U . . .
C24 C 0.26389(17) 0.13763(9) 0.3098(3) 0.0388(7) Uani 1 1 d . . . . .
C25 C 0.2918(2) 0.16228(10) 0.3799(3) 0.0462(8) Uani 1 1 d . . . . .
H25 H 0.281087 0.156191 0.443023 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3346(2) 0.19518(10) 0.3591(3) 0.0528(9) Uani 1 1 d . . . . .
H26 H 0.354757 0.210966 0.407815 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3483(2) 0.20534(11) 0.2671(3) 0.0516(9) Uani 1 1 d . . . . .
C28 C 0.3203(2) 0.18121(11) 0.1975(3) 0.0567(10) Uani 1 1 d . . . . .
H28 H 0.329699 0.187825 0.134306 0.068 Uiso 1 1 calc R U . . .
C29 C 0.2790(2) 0.14768(10) 0.2183(3) 0.0506(9) Uani 1 1 d . . . . .
H29 H 0.260876 0.131364 0.169406 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3918(3) 0.24109(12) 0.2442(4) 0.0727(13) Uani 1 1 d . . . . .
H30 H 0.399789 0.246623 0.180131 0.087 Uiso 1 1 calc R U . . .


_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 C23 1.210(4) . ?
O2 C30 1.211(6) . ?
C1 C8 1.347(7) . ?
C1 C2 1.498(5) . ?
C1 C2 1.498(5) 2_655 ?
C2 C7 1.389(5) . ?
C2 C3 1.407(6) . ?
C3 C4 1.388(6) . ?
C3 C3 1.443(8) 2_655 ?
C4 C5 1.372(8) . ?
C5 C6 1.375(8) . ?
C6 C7 1.395(6) . ?
C8 C9 1.490(4) . ?
C8 C9 1.490(4) 2_655 ?
C9 C14 1.387(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.396(4) . ?
C12 C15 1.466(4) . ?
C13 C14 1.382(5) . ?
C15 C16 1.344(4) . ?
C16 C17 1.489(4) . ?
C16 C24 1.492(4) . ?
C17 C22 1.392(5) . ?
C17 C18 1.405(4) . ?
C18 C19 1.379(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.387(5) . ?
C20 C23 1.472(5) . ?
C21 C22 1.381(5) . ?
C24 C29 1.385(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.376(5) . ?
C26 C27 1.388(6) . ?
C27 C28 1.383(6) . ?
C27 C30 1.470(5) . ?
C28 C29 1.381(5) . ?

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
C8 C1 C2 127.4(2) . . ?
C8 C1 C2 127.4(2) . 2_655 ?
C2 C1 C2 105.1(5) . 2_655 ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 132.3(4) . . ?
C3 C2 C1 108.0(3) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C3 129.8(3) . 2_655 ?
C2 C3 C3 109.4(2) . 2_655 ?
C5 C4 C3 119.0(5) . . ?
C4 C5 C6 120.9(5) . . ?
C5 C6 C7 121.2(5) . . ?
C2 C7 C6 118.5(5) . . ?
C1 C8 C9 122.3(2) . . ?
C1 C8 C9 122.3(2) . 2_655 ?
C9 C8 C9 115.4(4) . 2_655 ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 121.2(3) . . ?
C10 C9 C8 120.3(2) . . ?
C11 C10 C9 120.9(3) . . ?
C10 C11 C12 120.7(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C15 117.7(3) . . ?
C11 C12 C15 124.6(3) . . ?
C14 C13 C12 121.3(3) . . ?
C13 C14 C9 120.6(3) . . ?
C16 C15 C12 129.8(3) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C24 125.4(3) . . ?
C17 C16 C24 115.7(3) . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 C16 121.1(3) . . ?
C18 C17 C16 120.2(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C23 119.1(3) . . ?
C19 C20 C23 121.2(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C17 120.8(3) . . ?
O1 C23 C20 125.2(4) . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C16 122.4(3) . . ?
C25 C24 C16 119.5(3) . . ?
C26 C25 C24 121.3(4) . . ?
C25 C26 C27 120.1(4) . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 C30 120.6(4) . . ?
C26 C27 C30 120.6(4) . . ?
C29 C28 C27 121.1(4) . . ?
C28 C29 C24 120.6(4) . . ?
O2 C30 C27 125.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C7 2.4(4) . . . . ?
C2 C1 C2 C7 -177.6(4) 2_655 . . . ?
C8 C1 C2 C3 179.28(16) . . . . ?
C2 C1 C2 C3 -0.72(16) 2_655 . . . ?
C7 C2 C3 C4 2.0(5) . . . . ?
C1 C2 C3 C4 -175.3(3) . . . . ?
C7 C2 C3 C3 179.2(3) . . . 2_655 ?
C1 C2 C3 C3 1.9(4) . . . 2_655 ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C3 C4 C5 -177.8(4) 2_655 . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
C1 C2 C7 C6 175.0(3) . . . . ?
C5 C6 C7 C2 0.5(6) . . . . ?
C2 C1 C8 C9 5.3(2) . . . . ?
C2 C1 C8 C9 -174.7(2) 2_655 . . . ?
C2 C1 C8 C9 -174.7(2) . . . 2_655 ?
C2 C1 C8 C9 5.3(2) 2_655 . . 2_655 ?
C1 C8 C9 C14 67.8(3) . . . . ?
C9 C8 C9 C14 -112.2(3) 2_655 . . . ?
C1 C8 C9 C10 -110.4(3) . . . . ?
C9 C8 C9 C10 69.6(3) 2_655 . . . ?
C14 C9 C10 C11 -3.9(5) . . . . ?
C8 C9 C10 C11 174.3(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C13 2.5(5) . . . . ?
C10 C11 C12 C15 -178.3(4) . . . . ?
C11 C12 C13 C14 -3.1(6) . . . . ?
C15 C12 C13 C14 177.6(4) . . . . ?
C12 C13 C14 C9 0.2(6) . . . . ?
C10 C9 C14 C13 3.3(5) . . . . ?
C8 C9 C14 C13 -175.0(3) . . . . ?
C13 C12 C15 C16 -152.1(4) . . . . ?
C11 C12 C15 C16 28.7(6) . . . . ?
C12 C15 C16 C17 -179.7(4) . . . . ?
C12 C15 C16 C24 2.3(7) . . . . ?
C15 C16 C17 C22 44.7(5) . . . . ?
C24 C16 C17 C22 -137.1(3) . . . . ?
C15 C16 C17 C18 -134.5(4) . . . . ?
C24 C16 C17 C18 43.6(4) . . . . ?
C22 C17 C18 C19 -3.1(5) . . . . ?
C16 C17 C18 C19 176.2(3) . . . . ?
C17 C18 C19 C20 2.9(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C20 C23 177.8(3) . . . . ?
C19 C20 C21 C22 -2.9(5) . . . . ?
C23 C20 C21 C22 179.3(3) . . . . ?
C20 C21 C22 C17 2.7(5) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C16 C17 C22 C21 -179.0(3) . . . . ?
C21 C20 C23 O1 -174.9(4) . . . . ?
C19 C20 C23 O1 7.3(6) . . . . ?
C15 C16 C24 C29 64.3(5) . . . . ?
C17 C16 C24 C29 -113.7(4) . . . . ?
C15 C16 C24 C25 -118.3(4) . . . . ?
C17 C16 C24 C25 63.7(4) . . . . ?
C29 C24 C25 C26 -1.3(5) . . . . ?
C16 C24 C25 C26 -178.8(3) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C28 -2.0(6) . . . . ?
C25 C26 C27 C30 178.1(4) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C30 C27 C28 C29 -179.7(4) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C25 C24 C29 C28 -0.3(5) . . . . ?
C16 C24 C29 C28 177.1(3) . . . . ?
C28 C27 C30 O2 179.8(5) . . . . ?
C26 C27 C30 O2 -0.3(7) . . . . ?

_refine_diff_density_max         0.131
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_farshid1_a
_database_code_depnum_ccdc_archive 'CCDC 1861152'
loop_
_audit_author_name
_audit_author_address
'M. J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2018-08-09 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2'
_chemical_formula_sum            'C28 H18 O2'
_chemical_formula_weight         386.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   21.0049(17)
_cell_length_b                   9.4507(7)
_cell_length_c                   20.2923(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.710(2)
_cell_angle_gamma                90
_cell_volume                     4027.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.22

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9578
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65963
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.969
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10998
_reflns_number_gt                8015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.9634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10998
_refine_ls_number_parameters     551
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O -0.01493(5) 0.18099(12) 0.75067(6) 0.0449(3) Uani 1 1 d . . . . .
O21 O 0.48008(5) 0.47098(15) 0.73502(6) 0.0518(3) Uani 1 1 d . . . . .
C011 C 0.22903(6) 0.28691(13) 0.56146(6) 0.0230(2) Uani 1 1 d . . . . .
C021 C 0.22605(6) 0.23291(13) 0.49962(6) 0.0234(2) Uani 1 1 d . . . . .
C31 C 0.16826(6) 0.18372(14) 0.46226(7) 0.0257(3) Uani 1 1 d . . . . .
C41 C 0.10366(7) 0.18281(16) 0.47754(7) 0.0335(3) Uani 1 1 d . . . . .
H41A H 0.0894 0.2212 0.5181 0.040 Uiso 1 1 calc R U . . .
C51 C 0.06028(7) 0.12491(17) 0.43258(8) 0.0399(4) Uani 1 1 d . . . . .
H51A H 0.0165 0.1213 0.4435 0.048 Uiso 1 1 calc R U . . .
C61 C 0.07964(7) 0.07248(17) 0.37235(9) 0.0412(4) Uani 1 1 d . . . . .
H61A H 0.0493 0.0313 0.3430 0.049 Uiso 1 1 calc R U . . .
C71 C 0.14338(7) 0.07991(16) 0.35465(8) 0.0368(3) Uani 1 1 d . . . . .
H71A H 0.1567 0.0481 0.3126 0.044 Uiso 1 1 calc R U . . .
C81 C 0.18726(6) 0.13485(14) 0.39976(7) 0.0282(3) Uani 1 1 d . . . . .
C91 C 0.25648(6) 0.15127(14) 0.39460(7) 0.0285(3) Uani 1 1 d . . . . .
C101 C 0.29705(7) 0.11674(17) 0.34325(7) 0.0378(3) Uani 1 1 d . . . . .
H10A H 0.2805 0.0810 0.3028 0.045 Uiso 1 1 calc R U . . .
C111 C 0.36212(7) 0.13546(17) 0.35227(7) 0.0383(3) Uani 1 1 d . . . . .
H11A H 0.3903 0.1133 0.3175 0.046 Uiso 1 1 calc R U . . .
C121 C 0.38633(7) 0.18620(16) 0.41159(7) 0.0326(3) Uani 1 1 d . . . . .
H12A H 0.4311 0.1963 0.4173 0.039 Uiso 1 1 calc R U . . .
C131 C 0.34602(6) 0.22265(14) 0.46313(7) 0.0265(3) Uani 1 1 d . . . . .
H13A H 0.3631 0.2569 0.5036 0.032 Uiso 1 1 calc R U . . .
C141 C 0.28043(6) 0.20814(13) 0.45436(6) 0.0238(3) Uani 1 1 d . . . . .
C151 C 0.17349(6) 0.28841(13) 0.60693(6) 0.0234(3) Uani 1 1 d . . . . .
C161 C 0.14977(6) 0.41543(14) 0.63155(7) 0.0288(3) Uani 1 1 d . . . . .
H16A H 0.1695 0.5024 0.6204 0.035 Uiso 1 1 calc R U . . .
C171 C 0.09712(6) 0.41471(14) 0.67255(7) 0.0297(3) Uani 1 1 d . . . . .
H17A H 0.0804 0.5015 0.6884 0.036 Uiso 1 1 calc R U . . .
C181 C 0.06883(6) 0.28736(14) 0.69039(6) 0.0252(3) Uani 1 1 d . . . . .
C191 C 0.09427(6) 0.16023(14) 0.66812(7) 0.0292(3) Uani 1 1 d . . . . .
H19A H 0.0761 0.0730 0.6815 0.035 Uiso 1 1 calc R U . . .
C201 C 0.14598(6) 0.16060(14) 0.62651(7) 0.0288(3) Uani 1 1 d . . . . .
H20A H 0.1629 0.0736 0.6112 0.035 Uiso 1 1 calc R U . . .
C211 C 0.01141(6) 0.28699(15) 0.73133(7) 0.0309(3) Uani 1 1 d . . . . .
H21A H -0.0061 0.3758 0.7434 0.037 Uiso 1 1 calc R U . . .
C221 C 0.28867(6) 0.34582(13) 0.59194(6) 0.0239(3) Uani 1 1 d . . . . .
C231 C 0.31975(7) 0.27048(15) 0.64248(7) 0.0307(3) Uani 1 1 d . . . . .
H23A H 0.3034 0.1818 0.6563 0.037 Uiso 1 1 calc R U . . .
C241 C 0.37403(7) 0.32438(16) 0.67231(7) 0.0336(3) Uani 1 1 d . . . . .
H24A H 0.3951 0.2721 0.7061 0.040 Uiso 1 1 calc R U . . .
C251 C 0.39801(6) 0.45577(15) 0.65289(7) 0.0301(3) Uani 1 1 d . . . . .
C261 C 0.36740(7) 0.53057(15) 0.60257(7) 0.0329(3) Uani 1 1 d . . . . .
H26A H 0.3838 0.6193 0.5888 0.039 Uiso 1 1 calc R U . . .
C271 C 0.31290(6) 0.47613(14) 0.57238(7) 0.0295(3) Uani 1 1 d . . . . .
H27A H 0.2921 0.5280 0.5383 0.035 Uiso 1 1 calc R U . . .
C281 C 0.45459(7) 0.51832(18) 0.68592(8) 0.0400(4) Uani 1 1 d . . . . .
H28A H 0.4722 0.6016 0.6673 0.048 Uiso 1 1 calc R U . . .
C21 C 0.51042(8) 0.29702(19) 0.55154(8) 0.0446(4) Uani 0.557(4) 1 d D . P A 1
H21B H 0.4834 0.2208 0.5635 0.054 Uiso 0.557(4) 1 calc R U P A 1
O1 O 0.49458(10) 0.3535(2) 0.50599(11) 0.0521(8) Uani 0.557(4) 1 d D . P A 1
C21A C 0.51042(8) 0.29702(19) 0.55154(8) 0.0446(4) Uani 0.443(4) 1 d D . P A 2
H21C H 0.5003 0.3765 0.5247 0.054 Uiso 0.443(4) 1 calc R U P A 2
O1A O 0.48046(12) 0.2066(3) 0.54416(14) 0.0468(9) Uani 0.443(4) 1 d D . P A 2
O2 O 0.98222(5) 0.35305(13) 0.54164(6) 0.0446(3) Uani 1 1 d . . . . .
C1 C 0.72807(6) 0.36577(13) 0.72377(6) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.72817(6) 0.35708(13) 0.79053(6) 0.0228(2) Uani 1 1 d . . . . .
C3 C 0.67332(6) 0.37476(13) 0.83601(6) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.60930(6) 0.40691(14) 0.82429(7) 0.0292(3) Uani 1 1 d . . . . .
H4A H 0.5930 0.4132 0.7805 0.035 Uiso 1 1 calc R U . . .
C5 C 0.56985(7) 0.42961(15) 0.87780(8) 0.0342(3) Uani 1 1 d . . . . .
H5A H 0.5261 0.4496 0.8701 0.041 Uiso 1 1 calc R U . . .
C6 C 0.59296(7) 0.42377(15) 0.94213(8) 0.0347(3) Uani 1 1 d . . . . .
H6A H 0.5650 0.4404 0.9777 0.042 Uiso 1 1 calc R U . . .
C7 C 0.65664(7) 0.39376(15) 0.95493(7) 0.0302(3) Uani 1 1 d . . . . .
H7A H 0.6727 0.3902 0.9989 0.036 Uiso 1 1 calc R U . . .
C8 C 0.69635(6) 0.36903(13) 0.90164(6) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.76496(6) 0.33975(13) 0.90072(6) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.80769(6) 0.31834(15) 0.95258(7) 0.0298(3) Uani 1 1 d . . . . .
H10B H 0.7939 0.3222 0.9969 0.036 Uiso 1 1 calc R U . . .
C11 C 0.87132(7) 0.29110(16) 0.93816(7) 0.0323(3) Uani 1 1 d . . . . .
H11B H 0.9014 0.2785 0.9730 0.039 Uiso 1 1 calc R U . . .
C12 C 0.89090(6) 0.28232(14) 0.87306(7) 0.0274(3) Uani 1 1 d . . . . .
H12B H 0.9342 0.2620 0.8640 0.033 Uiso 1 1 calc R U . . .
C13 C 0.84826(6) 0.30272(13) 0.82080(6) 0.0242(3) Uani 1 1 d . . . . .
H13B H 0.8621 0.2953 0.7766 0.029 Uiso 1 1 calc R U . . .
C14 C 0.78478(6) 0.33428(13) 0.83437(6) 0.0225(2) Uani 1 1 d . . . . .
C15 C 0.66992(6) 0.35338(14) 0.68133(6) 0.0257(3) Uani 1 1 d . . . . .
C16 C 0.65783(7) 0.44974(17) 0.63052(7) 0.0354(3) Uani 1 1 d . . . . .
H16B H 0.6856 0.5278 0.6244 0.042 Uiso 1 1 calc R U . . .
C17 C 0.60556(7) 0.43212(17) 0.58901(8) 0.0380(3) Uani 1 1 d . . . . .
H17B H 0.5973 0.4988 0.5549 0.046 Uiso 1 1 calc R U . . .
C18 C 0.56509(7) 0.31714(16) 0.59705(7) 0.0317(3) Uani 1 1 d . . . . .
C19 C 0.57685(7) 0.22067(16) 0.64744(8) 0.0372(3) Uani 1 1 d . . . . .
H19B H 0.5492 0.1423 0.6532 0.045 Uiso 1 1 calc R U . . .
C20 C 0.62877(7) 0.23856(15) 0.68913(7) 0.0334(3) Uani 1 1 d . . . . .
H20B H 0.6366 0.1721 0.7234 0.040 Uiso 1 1 calc R U . . .
C22 C 0.78806(6) 0.38535(14) 0.68596(6) 0.0249(3) Uani 1 1 d . . . . .
C23 C 0.82099(7) 0.51376(14) 0.68890(7) 0.0289(3) Uani 1 1 d . . . . .
H23B H 0.8058 0.5884 0.7158 0.035 Uiso 1 1 calc R U . . .
C24 C 0.87601(7) 0.53242(15) 0.65247(7) 0.0302(3) Uani 1 1 d . . . . .
H24B H 0.8977 0.6206 0.6538 0.036 Uiso 1 1 calc R U . . .
C25 C 0.89944(6) 0.42251(15) 0.61410(6) 0.0280(3) Uani 1 1 d . . . . .
C26 C 0.86686(7) 0.29341(15) 0.61175(7) 0.0303(3) Uani 1 1 d . . . . .
H26B H 0.8832 0.2173 0.5865 0.036 Uiso 1 1 calc R U . . .
C27 C 0.81111(7) 0.27647(15) 0.64609(7) 0.0293(3) Uani 1 1 d . . . . .
H27B H 0.7882 0.1901 0.6426 0.035 Uiso 1 1 calc R U . . .
C28 C 0.95810(7) 0.44338(17) 0.57543(7) 0.0353(3) Uani 1 1 d . . . . .
H28B H 0.9781 0.5335 0.5773 0.042 Uiso 1 1 calc R U . . .


_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
O11 C211 1.2121(17) . ?
O21 C281 1.211(2) . ?
C011 C021 1.3554(18) . ?
C011 C151 1.4964(16) . ?
C011 C221 1.4977(18) . ?
C021 C141 1.4931(17) . ?
C021 C31 1.4972(18) . ?
C31 C41 1.3958(18) . ?
C31 C81 1.4118(19) . ?
C41 C51 1.393(2) . ?
C41 H41A 0.9500 . ?
C51 C61 1.385(2) . ?
C51 H51A 0.9500 . ?
C61 C71 1.392(2) . ?
C61 H61A 0.9500 . ?
C71 C81 1.391(2) . ?
C71 H71A 0.9500 . ?
C81 C91 1.4673(19) . ?
C91 C101 1.3931(19) . ?
C91 C141 1.4132(19) . ?
C101 C111 1.388(2) . ?
C101 H10A 0.9500 . ?
C111 C121 1.386(2) . ?
C111 H11A 0.9500 . ?
C121 C131 1.3968(18) . ?
C121 H12A 0.9500 . ?
C131 C141 1.3938(18) . ?
C131 H13A 0.9500 . ?
C151 C161 1.3946(18) . ?
C151 C201 1.3987(18) . ?
C161 C171 1.3922(18) . ?
C161 H16A 0.9500 . ?
C171 C181 1.3921(18) . ?
C171 H17A 0.9500 . ?
C181 C191 1.3925(18) . ?
C181 C211 1.4730(17) . ?
C191 C201 1.3840(18) . ?
C191 H19A 0.9500 . ?
C201 H20A 0.9500 . ?
C211 H21A 0.9500 . ?
C221 C271 1.3922(18) . ?
C221 C231 1.4029(19) . ?
C231 C241 1.382(2) . ?
C231 H23A 0.9500 . ?
C241 C251 1.399(2) . ?
C241 H24A 0.9500 . ?
C251 C261 1.393(2) . ?
C251 C281 1.480(2) . ?
C261 C271 1.390(2) . ?
C261 H26A 0.9500 . ?
C271 H27A 0.9500 . ?
C281 H28A 0.9500 . ?
C21 O1 1.114(2) . ?
C21 C18 1.477(2) . ?
C21 H21B 0.9500 . ?
C21A O1A 1.071(3) . ?
C21A C18 1.477(2) . ?
C21A H21C 0.9500 . ?
O2 C28 1.2099(19) . ?
C1 C2 1.3571(18) . ?
C1 C15 1.4904(18) . ?
C1 C22 1.4949(17) . ?
C2 C14 1.4918(17) . ?
C2 C3 1.4945(17) . ?
C3 C4 1.3960(18) . ?
C3 C8 1.4123(18) . ?
C4 C5 1.391(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.3936(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.4678(18) . ?
C9 C10 1.3894(18) . ?
C9 C14 1.4151(17) . ?
C10 C11 1.3958(19) . ?
C10 H10B 0.9500 . ?
C11 C12 1.3910(19) . ?
C11 H11B 0.9500 . ?
C12 C13 1.3931(18) . ?
C12 H12B 0.9500 . ?
C13 C14 1.3971(17) . ?
C13 H13B 0.9500 . ?
C15 C16 1.3966(19) . ?
C15 C20 1.3975(19) . ?
C16 C17 1.386(2) . ?
C16 H16B 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17B 0.9500 . ?
C18 C19 1.390(2) . ?
C19 C20 1.382(2) . ?
C19 H19B 0.9500 . ?
C20 H20B 0.9500 . ?
C22 C23 1.3978(18) . ?
C22 C27 1.3992(19) . ?
C23 C24 1.3908(19) . ?
C23 H23B 0.9500 . ?
C24 C25 1.392(2) . ?
C24 H24B 0.9500 . ?
C25 C26 1.3995(19) . ?
C25 C28 1.4823(19) . ?
C26 C27 1.3794(19) . ?
C26 H26B 0.9500 . ?
C27 H27B 0.9500 . ?
C28 H28B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C021 C011 C151 123.17(12) . . ?
C021 C011 C221 123.44(11) . . ?
C151 C011 C221 113.35(10) . . ?
C011 C021 C141 126.99(12) . . ?
C011 C021 C31 127.85(11) . . ?
C141 C021 C31 105.15(10) . . ?
C41 C31 C81 118.94(13) . . ?
C41 C31 C021 132.35(13) . . ?
C81 C31 C021 108.67(11) . . ?
C51 C41 C31 119.11(14) . . ?
C51 C41 H41A 120.4 . . ?
C31 C41 H41A 120.4 . . ?
C61 C51 C41 121.45(14) . . ?
C61 C51 H51A 119.3 . . ?
C41 C51 H51A 119.3 . . ?
C51 C61 C71 120.24(14) . . ?
C51 C61 H61A 119.9 . . ?
C71 C61 H61A 119.9 . . ?
C81 C71 C61 118.71(14) . . ?
C81 C71 H71A 120.6 . . ?
C61 C71 H71A 120.6 . . ?
C71 C81 C31 121.38(13) . . ?
C71 C81 C91 129.90(13) . . ?
C31 C81 C91 108.71(12) . . ?
C101 C91 C141 121.08(13) . . ?
C101 C91 C81 130.13(13) . . ?
C141 C91 C81 108.76(11) . . ?
C111 C101 C91 118.82(14) . . ?
C111 C101 H10A 120.6 . . ?
C91 C101 H10A 120.6 . . ?
C121 C111 C101 120.56(13) . . ?
C121 C111 H11A 119.7 . . ?
C101 C111 H11A 119.7 . . ?
C111 C121 C131 121.08(13) . . ?
C111 C121 H12A 119.5 . . ?
C131 C121 H12A 119.5 . . ?
C141 C131 C121 119.17(13) . . ?
C141 C131 H13A 120.4 . . ?
C121 C131 H13A 120.4 . . ?
C131 C141 C91 119.20(12) . . ?
C131 C141 C021 131.96(12) . . ?
C91 C141 C021 108.69(11) . . ?
C161 C151 C201 119.41(11) . . ?
C161 C151 C011 120.91(11) . . ?
C201 C151 C011 119.66(11) . . ?
C171 C161 C151 119.99(12) . . ?
C171 C161 H16A 120.0 . . ?
C151 C161 H16A 120.0 . . ?
C181 C171 C161 120.29(12) . . ?
C181 C171 H17A 119.9 . . ?
C161 C171 H17A 119.9 . . ?
C171 C181 C191 119.66(11) . . ?
C171 C181 C211 120.25(12) . . ?
C191 C181 C211 120.08(12) . . ?
C201 C191 C181 120.20(12) . . ?
C201 C191 H19A 119.9 . . ?
C181 C191 H19A 119.9 . . ?
C191 C201 C151 120.36(12) . . ?
C191 C201 H20A 119.8 . . ?
C151 C201 H20A 119.8 . . ?
O11 C211 C181 124.39(13) . . ?
O11 C211 H21A 117.8 . . ?
C181 C211 H21A 117.8 . . ?
C271 C221 C231 119.28(12) . . ?
C271 C221 C011 121.19(12) . . ?
C231 C221 C011 119.51(12) . . ?
C241 C231 C221 120.48(13) . . ?
C241 C231 H23A 119.8 . . ?
C221 C231 H23A 119.8 . . ?
C231 C241 C251 120.14(13) . . ?
C231 C241 H24A 119.9 . . ?
C251 C241 H24A 119.9 . . ?
C261 C251 C241 119.51(13) . . ?
C261 C251 C281 119.35(14) . . ?
C241 C251 C281 121.12(14) . . ?
C271 C261 C251 120.36(13) . . ?
C271 C261 H26A 119.8 . . ?
C251 C261 H26A 119.8 . . ?
C261 C271 C221 120.23(13) . . ?
C261 C271 H27A 119.9 . . ?
C221 C271 H27A 119.9 . . ?
O21 C281 C251 124.71(16) . . ?
O21 C281 H28A 117.6 . . ?
C251 C281 H28A 117.6 . . ?
O1 C21 C18 132.7(2) . . ?
O1 C21 H21B 113.6 . . ?
C18 C21 H21B 113.6 . . ?
O1A C21A C18 129.9(2) . . ?
O1A C21A H21C 115.1 . . ?
C18 C21A H21C 115.1 . . ?
C2 C1 C15 124.28(12) . . ?
C2 C1 C22 121.93(11) . . ?
C15 C1 C22 113.77(11) . . ?
C1 C2 C14 126.54(11) . . ?
C1 C2 C3 128.16(12) . . ?
C14 C2 C3 105.23(10) . . ?
C4 C3 C8 119.14(12) . . ?
C4 C3 C2 131.87(12) . . ?
C8 C3 C2 108.68(11) . . ?
C5 C4 C3 118.85(13) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.56(13) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.58(13) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 118.26(13) . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 H7A 120.9 . . ?
C7 C8 C3 121.60(12) . . ?
C7 C8 C9 129.69(12) . . ?
C3 C8 C9 108.67(11) . . ?
C10 C9 C14 121.35(12) . . ?
C10 C9 C8 130.02(12) . . ?
C14 C9 C8 108.63(11) . . ?
C9 C10 C11 118.65(12) . . ?
C9 C10 H10B 120.7 . . ?
C11 C10 H10B 120.7 . . ?
C12 C11 C10 120.35(13) . . ?
C12 C11 H11B 119.8 . . ?
C10 C11 H11B 119.8 . . ?
C11 C12 C13 121.32(12) . . ?
C11 C12 H12B 119.3 . . ?
C13 C12 H12B 119.3 . . ?
C12 C13 C14 119.06(12) . . ?
C12 C13 H13B 120.5 . . ?
C14 C13 H13B 120.5 . . ?
C13 C14 C9 119.22(11) . . ?
C13 C14 C2 131.97(11) . . ?
C9 C14 C2 108.69(11) . . ?
C16 C15 C20 118.87(13) . . ?
C16 C15 C1 121.04(12) . . ?
C20 C15 C1 119.95(12) . . ?
C17 C16 C15 120.39(14) . . ?
C17 C16 H16B 119.8 . . ?
C15 C16 H16B 119.8 . . ?
C16 C17 C18 120.24(13) . . ?
C16 C17 H17B 119.9 . . ?
C18 C17 H17B 119.9 . . ?
C19 C18 C17 119.71(13) . . ?
C19 C18 C21 120.35(14) . . ?
C17 C18 C21 119.93(14) . . ?
C19 C18 C21A 120.35(14) . . ?
C17 C18 C21A 119.93(14) . . ?
C20 C19 C18 120.11(14) . . ?
C20 C19 H19B 119.9 . . ?
C18 C19 H19B 119.9 . . ?
C19 C20 C15 120.67(13) . . ?
C19 C20 H20B 119.7 . . ?
C15 C20 H20B 119.7 . . ?
C23 C22 C27 119.25(12) . . ?
C23 C22 C1 120.36(12) . . ?
C27 C22 C1 120.38(12) . . ?
C24 C23 C22 120.10(13) . . ?
C24 C23 H23B 120.0 . . ?
C22 C23 H23B 120.0 . . ?
C23 C24 C25 120.30(12) . . ?
C23 C24 H24B 119.8 . . ?
C25 C24 H24B 119.8 . . ?
C24 C25 C26 119.58(12) . . ?
C24 C25 C28 119.93(13) . . ?
C26 C25 C28 120.49(13) . . ?
C27 C26 C25 120.12(13) . . ?
C27 C26 H26B 119.9 . . ?
C25 C26 H26B 119.9 . . ?
C26 C27 C22 120.58(12) . . ?
C26 C27 H27B 119.7 . . ?
C22 C27 H27B 119.7 . . ?
O2 C28 C25 124.25(14) . . ?
O2 C28 H28B 117.9 . . ?
C25 C28 H28B 117.9 . . ?

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
C151 C011 C021 C141 -170.73(12) . . . . ?
C221 C011 C021 C141 6.8(2) . . . . ?
C151 C011 C021 C31 8.4(2) . . . . ?
C221 C011 C021 C31 -173.97(12) . . . . ?
C011 C021 C31 C41 2.4(2) . . . . ?
C141 C021 C31 C41 -178.23(14) . . . . ?
C011 C021 C31 C81 -179.70(13) . . . . ?
C141 C021 C31 C81 -0.38(14) . . . . ?
C81 C31 C41 C51 4.3(2) . . . . ?
C021 C31 C41 C51 -177.99(14) . . . . ?
C31 C41 C51 C61 -2.1(2) . . . . ?
C41 C51 C61 C71 -1.6(2) . . . . ?
C51 C61 C71 C81 2.9(2) . . . . ?
C61 C71 C81 C31 -0.5(2) . . . . ?
C61 C71 C81 C91 178.29(14) . . . . ?
C41 C31 C81 C71 -3.1(2) . . . . ?
C021 C31 C81 C71 178.73(12) . . . . ?
C41 C31 C81 C91 177.86(12) . . . . ?
C021 C31 C81 C91 -0.33(15) . . . . ?
C71 C81 C91 C101 0.2(3) . . . . ?
C31 C81 C91 C101 179.11(15) . . . . ?
C71 C81 C91 C141 -177.99(14) . . . . ?
C31 C81 C91 C141 0.96(15) . . . . ?
C141 C91 C101 C111 1.8(2) . . . . ?
C81 C91 C101 C111 -176.19(15) . . . . ?
C91 C101 C111 C121 0.7(2) . . . . ?
C101 C111 C121 C131 -1.4(2) . . . . ?
C111 C121 C131 C141 -0.3(2) . . . . ?
C121 C131 C141 C91 2.67(19) . . . . ?
C121 C131 C141 C021 177.68(13) . . . . ?
C101 C91 C141 C131 -3.5(2) . . . . ?
C81 C91 C141 C131 174.89(11) . . . . ?
C101 C91 C141 C021 -179.54(13) . . . . ?
C81 C91 C141 C021 -1.20(15) . . . . ?
C011 C021 C141 C131 4.9(2) . . . . ?
C31 C021 C141 C131 -174.43(13) . . . . ?
C011 C021 C141 C91 -179.69(13) . . . . ?
C31 C021 C141 C91 0.97(14) . . . . ?
C021 C011 C151 C161 -120.28(15) . . . . ?
C221 C011 C151 C161 61.91(16) . . . . ?
C021 C011 C151 C201 61.46(18) . . . . ?
C221 C011 C151 C201 -116.34(13) . . . . ?
C201 C151 C161 C171 -3.3(2) . . . . ?
C011 C151 C161 C171 178.48(12) . . . . ?
C151 C161 C171 C181 1.5(2) . . . . ?
C161 C171 C181 C191 1.3(2) . . . . ?
C161 C171 C181 C211 -177.26(13) . . . . ?
C171 C181 C191 C201 -2.4(2) . . . . ?
C211 C181 C191 C201 176.23(13) . . . . ?
C181 C191 C201 C151 0.6(2) . . . . ?
C161 C151 C201 C191 2.2(2) . . . . ?
C011 C151 C201 C191 -179.48(12) . . . . ?
C171 C181 C211 O11 -177.63(14) . . . . ?
C191 C181 C211 O11 3.8(2) . . . . ?
C021 C011 C221 C271 73.44(17) . . . . ?
C151 C011 C221 C271 -108.77(13) . . . . ?
C021 C011 C221 C231 -108.46(15) . . . . ?
C151 C011 C221 C231 69.34(15) . . . . ?
C271 C221 C231 C241 -0.4(2) . . . . ?
C011 C221 C231 C241 -178.53(12) . . . . ?
C221 C231 C241 C251 0.9(2) . . . . ?
C231 C241 C251 C261 -1.1(2) . . . . ?
C231 C241 C251 C281 177.53(13) . . . . ?
C241 C251 C261 C271 0.8(2) . . . . ?
C281 C251 C261 C271 -177.78(13) . . . . ?
C251 C261 C271 C221 -0.4(2) . . . . ?
C231 C221 C271 C261 0.16(19) . . . . ?
C011 C221 C271 C261 178.27(12) . . . . ?
C261 C251 C281 O21 170.70(15) . . . . ?
C241 C251 C281 O21 -7.9(2) . . . . ?
C15 C1 C2 C14 164.38(12) . . . . ?
C22 C1 C2 C14 -14.0(2) . . . . ?
C15 C1 C2 C3 -18.8(2) . . . . ?
C22 C1 C2 C3 162.83(12) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C14 C2 C3 C4 175.75(13) . . . . ?
C1 C2 C3 C8 -174.97(13) . . . . ?
C14 C2 C3 C8 2.38(13) . . . . ?
C8 C3 C4 C5 -1.25(19) . . . . ?
C2 C3 C4 C5 -174.05(13) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C3 0.4(2) . . . . ?
C6 C7 C8 C9 177.90(13) . . . . ?
C4 C3 C8 C7 0.43(19) . . . . ?
C2 C3 C8 C7 174.78(12) . . . . ?
C4 C3 C8 C9 -177.55(11) . . . . ?
C2 C3 C8 C9 -3.20(14) . . . . ?
C7 C8 C9 C10 5.4(2) . . . . ?
C3 C8 C9 C10 -176.78(13) . . . . ?
C7 C8 C9 C14 -174.95(13) . . . . ?
C3 C8 C9 C14 2.82(14) . . . . ?
C14 C9 C10 C11 0.0(2) . . . . ?
C8 C9 C10 C11 179.60(13) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 C11 C12 C13 1.1(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C9 -2.22(18) . . . . ?
C12 C13 C14 C2 -177.80(13) . . . . ?
C10 C9 C14 C13 1.84(19) . . . . ?
C8 C9 C14 C13 -177.80(11) . . . . ?
C10 C9 C14 C2 178.37(12) . . . . ?
C8 C9 C14 C2 -1.27(14) . . . . ?
C1 C2 C14 C13 -7.3(2) . . . . ?
C3 C2 C14 C13 175.29(13) . . . . ?
C1 C2 C14 C9 176.77(12) . . . . ?
C3 C2 C14 C9 -0.64(13) . . . . ?
C2 C1 C15 C16 133.13(15) . . . . ?
C22 C1 C15 C16 -48.38(17) . . . . ?
C2 C1 C15 C20 -51.29(19) . . . . ?
C22 C1 C15 C20 127.20(14) . . . . ?
C20 C15 C16 C17 0.6(2) . . . . ?
C1 C15 C16 C17 176.19(14) . . . . ?
C15 C16 C17 C18 -0.9(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C16 C17 C18 C21 -178.41(15) . . . . ?
C16 C17 C18 C21A -178.41(15) . . . . ?
O1 C21 C18 C19 -173.6(2) . . . . ?
O1 C21 C18 C17 5.6(3) . . . . ?
O1A C21A C18 C19 -12.7(3) . . . . ?
O1A C21A C18 C17 166.5(3) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C21 C18 C19 C20 178.79(14) . . . . ?
C21A C18 C19 C20 178.79(14) . . . . ?
C18 C19 C20 C15 0.1(2) . . . . ?
C16 C15 C20 C19 -0.2(2) . . . . ?
C1 C15 C20 C19 -175.86(14) . . . . ?
C2 C1 C22 C23 -69.87(17) . . . . ?
C15 C1 C22 C23 111.60(14) . . . . ?
C2 C1 C22 C27 111.55(15) . . . . ?
C15 C1 C22 C27 -66.98(16) . . . . ?
C27 C22 C23 C24 0.0(2) . . . . ?
C1 C22 C23 C24 -178.58(12) . . . . ?
C22 C23 C24 C25 -1.5(2) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C23 C24 C25 C28 179.98(13) . . . . ?
C24 C25 C26 C27 1.5(2) . . . . ?
C28 C25 C26 C27 -177.77(13) . . . . ?
C25 C26 C27 C22 -2.9(2) . . . . ?
C23 C22 C27 C26 2.2(2) . . . . ?
C1 C22 C27 C26 -179.20(12) . . . . ?
C24 C25 C28 O2 178.84(14) . . . . ?
C26 C25 C28 O2 -1.9(2) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042

