# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cd16417
_database_code_depnum_ccdc_archive 'CCDC 1521120'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 Br O2'
_chemical_formula_weight         481.37

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1053(11)
_cell_length_b                   10.2013(13)
_cell_length_c                   14.6738(19)
_cell_angle_alpha                74.381(3)
_cell_angle_beta                 81.572(3)
_cell_angle_gamma                79.622(3)
_cell_volume                     1143.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1725
_cell_measurement_theta_min      4.462
_cell_measurement_theta_max      43.983

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.821
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6653
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4253
_reflns_number_gt                2804
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0869P)²] 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         4253
_refine_ls_number_parameters     290
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_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
Br1 Br 1.53427(6) 0.75767(6) 0.59835(3) 0.0869(2) Uani 1 1 d . . . . .
O1 O 1.1012(4) 1.1863(2) 0.60972(16) 0.0589(7) Uani 1 1 d . . . . .
H1 H 1.1425 1.1456 0.5687 0.088 Uiso 1 1 calc R U . . .
O2 O 1.2086(4) 0.9980(2) 0.53465(16) 0.0608(7) Uani 1 1 d . . . . .
C1 C 1.0323(5) 0.7093(4) 0.6074(2) 0.0554(9) Uani 1 1 d . U . . .
H1A H 0.9262 0.7608 0.6136 0.067 Uiso 1 1 calc R U . . .
C2 C 1.0480(7) 0.5785(4) 0.5982(3) 0.0724(12) Uani 1 1 d . . . . .
H2 H 0.9519 0.5416 0.5966 0.087 Uiso 1 1 calc R U . . .
C3 C 1.2031(8) 0.5005(4) 0.5914(3) 0.0775(13) Uani 1 1 d . . . . .
H3 H 1.2114 0.4110 0.5855 0.093 Uiso 1 1 calc R U . . .
C4 C 1.3450(6) 0.5526(4) 0.5930(3) 0.0721(12) Uani 1 1 d . . . . .
H4 H 1.4498 0.4981 0.5901 0.086 Uiso 1 1 calc R U . . .
C5 C 1.3334(5) 0.6868(4) 0.5990(2) 0.0531(9) Uani 1 1 d . . . . .
C6 C 1.1799(5) 0.7668(3) 0.6074(2) 0.0434(7) Uani 1 1 d . U . . .
C7 C 1.1571(4) 0.9147(3) 0.6110(2) 0.0432(8) Uani 1 1 d . . . . .
C8 C 1.0787(4) 0.9575(3) 0.6919(2) 0.0379(7) Uani 1 1 d . . . . .
C9 C 1.0576(4) 1.0986(3) 0.6870(2) 0.0410(7) Uani 1 1 d . . . . .
C10 C 0.9843(4) 1.1641(3) 0.7658(2) 0.0421(7) Uani 1 1 d . . . . .
C11 C 0.8718(5) 1.2848(3) 0.7452(3) 0.0553(9) Uani 1 1 d . . . . .
H11 H 0.8410 1.3209 0.6838 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8048(6) 1.3522(4) 0.8156(3) 0.0732(12) Uani 1 1 d . . . . .
H12 H 0.7272 1.4321 0.8018 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8532(6) 1.3008(4) 0.9054(3) 0.0730(12) Uani 1 1 d . . . . .
H13 H 0.8091 1.3465 0.9526 0.088 Uiso 1 1 calc R U . . .
C14 C 0.9666(5) 1.1822(4) 0.9262(3) 0.0631(10) Uani 1 1 d . . . . .
H14 H 0.9997 1.1481 0.9872 0.076 Uiso 1 1 calc R U . . .
C15 C 1.0317(4) 1.1132(3) 0.8567(2) 0.0471(8) Uani 1 1 d . . . . .
H15 H 1.1076 1.0324 0.8712 0.056 Uiso 1 1 calc R U . . .
C16 C 1.0189(4) 0.8537(3) 0.7780(2) 0.0365(7) Uani 1 1 d . . . . .
C17 C 0.8609(4) 0.8641(3) 0.8203(2) 0.0408(7) Uani 1 1 d . . . . .
H17 H 0.8405 0.7947 0.8747 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7150(4) 0.9693(3) 0.7933(2) 0.0415(7) Uani 1 1 d . . . . .
C19 C 0.6750(4) 1.0229(4) 0.7005(2) 0.0522(9) Uani 1 1 d . . . . .
H19 H 0.7409 0.9903 0.6515 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5380(5) 1.1244(4) 0.6802(3) 0.0676(11) Uani 1 1 d . . . . .
H20 H 0.5121 1.1598 0.6178 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4398(5) 1.1732(4) 0.7522(3) 0.0702(12) Uani 1 1 d . . . . .
H21 H 0.3488 1.2425 0.7381 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4750(5) 1.1208(4) 0.8430(3) 0.0668(11) Uani 1 1 d . . . . .
H22 H 0.4080 1.1539 0.8915 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6097(5) 1.0183(4) 0.8642(2) 0.0557(9) Uani 1 1 d . . . . .
H23 H 0.6307 0.9812 0.9274 0.067 Uiso 1 1 calc R U . . .
C24 C 1.1460(4) 0.7360(3) 0.8204(2) 0.0391(7) Uani 1 1 d . . . . .
C25 C 1.1053(5) 0.6043(3) 0.8536(2) 0.0507(9) Uani 1 1 d . . . . .
H25 H 0.9972 0.5888 0.8499 0.061 Uiso 1 1 calc R U . . .
C26 C 1.2228(6) 0.4961(4) 0.8922(3) 0.0643(11) Uani 1 1 d . . . . .
H26 H 1.1939 0.4079 0.9136 0.077 Uiso 1 1 calc R U . . .
C27 C 1.3821(6) 0.5170(4) 0.8993(3) 0.0685(11) Uani 1 1 d . . . . .
H27 H 1.4608 0.4436 0.9260 0.082 Uiso 1 1 calc R U . . .
C28 C 1.4249(5) 0.6471(4) 0.8667(3) 0.0599(10) Uani 1 1 d . . . . .
H28 H 1.5328 0.6620 0.8715 0.072 Uiso 1 1 calc R U . . .
C29 C 1.3078(4) 0.7555(3) 0.8269(2) 0.0467(8) Uani 1 1 d . . . . .
H29 H 1.3382 0.8430 0.8041 0.056 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
Br1 C5 1.895(4) . ?
O1 C9 1.290(4) . ?
O1 H1 0.8200 . ?
O2 C7 1.276(4) . ?
C1 C2 1.358(5) . ?
C1 C6 1.424(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C6 C7 1.501(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.403(4) . ?
C8 C16 1.496(4) . ?
C9 C10 1.485(4) . ?
C10 C15 1.379(4) . ?
C10 C11 1.384(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.338(4) . ?
C16 C24 1.493(4) . ?
C17 C18 1.469(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 C23 1.389(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.382(5) . ?
C24 C25 1.382(4) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 H29 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
C9 O1 H1 109.5 . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 Br1 120.2(3) . . ?
C4 C5 Br1 118.8(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 124.1(3) . . ?
C1 C6 C7 117.5(3) . . ?
O2 C7 C8 123.0(3) . . ?
O2 C7 C6 115.4(3) . . ?
C8 C7 C6 121.6(3) . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C16 119.7(3) . . ?
C9 C8 C16 122.9(3) . . ?
O1 C9 C8 121.3(3) . . ?
O1 C9 C10 112.8(3) . . ?
C8 C9 C10 125.8(3) . . ?
C15 C10 C11 119.3(3) . . ?
C15 C10 C9 122.3(3) . . ?
C11 C10 C9 118.3(3) . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C24 119.1(3) . . ?
C17 C16 C8 123.5(3) . . ?
C24 C16 C8 117.3(3) . . ?
C16 C17 C18 129.4(3) . . ?
C16 C17 H17 115.3 . . ?
C18 C17 H17 115.3 . . ?
C19 C18 C23 117.5(3) . . ?
C19 C18 C17 123.9(3) . . ?
C23 C18 C17 118.6(3) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C16 121.0(3) . . ?
C25 C24 C16 120.9(3) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?

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
C6 C1 C2 C3 1.6(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 C6 2.9(6) . . . . ?
C3 C4 C5 Br1 -178.7(3) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
Br1 C5 C6 C1 179.9(2) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
Br1 C5 C6 C7 3.7(4) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C6 C7 175.9(3) . . . . ?
C5 C6 C7 O2 66.6(4) . . . . ?
C1 C6 C7 O2 -109.7(3) . . . . ?
C5 C6 C7 C8 -115.7(4) . . . . ?
C1 C6 C7 C8 68.0(4) . . . . ?
O2 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C9 -177.6(3) . . . . ?
O2 C7 C8 C16 178.8(3) . . . . ?
C6 C7 C8 C16 1.3(4) . . . . ?
C7 C8 C9 O1 3.3(5) . . . . ?
C16 C8 C9 O1 -175.7(3) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
C16 C8 C9 C10 3.7(5) . . . . ?
O1 C9 C10 C15 -133.8(3) . . . . ?
C8 C9 C10 C15 46.7(5) . . . . ?
O1 C9 C10 C11 42.4(4) . . . . ?
C8 C9 C10 C11 -137.0(3) . . . . ?
C15 C10 C11 C12 -1.4(5) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C11 C10 C15 C14 0.3(5) . . . . ?
C9 C10 C15 C14 176.5(3) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C7 C8 C16 C17 -126.0(3) . . . . ?
C9 C8 C16 C17 52.9(4) . . . . ?
C7 C8 C16 C24 56.6(4) . . . . ?
C9 C8 C16 C24 -124.5(3) . . . . ?
C24 C16 C17 C18 179.6(3) . . . . ?
C8 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 C19 42.3(5) . . . . ?
C16 C17 C18 C23 -137.9(4) . . . . ?
C23 C18 C19 C20 1.9(5) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 1.8(6) . . . . ?
C19 C18 C23 C22 -2.8(5) . . . . ?
C17 C18 C23 C22 177.4(3) . . . . ?
C17 C16 C24 C29 -137.4(3) . . . . ?
C8 C16 C24 C29 40.1(4) . . . . ?
C17 C16 C24 C25 43.0(4) . . . . ?
C8 C16 C24 C25 -139.5(3) . . . . ?
C29 C24 C25 C26 0.1(5) . . . . ?
C16 C24 C25 C26 179.7(3) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C24 1.0(5) . . . . ?
C25 C24 C29 C28 -0.9(5) . . . . ?
C16 C24 C29 C28 179.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 1.69 2.433(3) 150.5 .
O1 H1 O2 0.82 1.69 2.433(3) 150.5 .
O1 H1 O2 0.82 1.69 2.433(3) 150.5 .
O1 H1 O2 0.82 1.69 2.433(3) 150.5 .

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cd16285
_database_code_depnum_ccdc_archive 'CCDC 1521121'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H20 O2'
_chemical_formula_weight         400.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1572(14)
_cell_length_b                   9.7577(14)
_cell_length_c                   21.796(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.391(3)
_cell_angle_gamma                90
_cell_volume                     2137.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2044
_cell_measurement_theta_min      4.582
_cell_measurement_theta_max      47.434

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12450
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4198
_reflns_number_gt                2826
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0530P)²+0.0112P] 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         4198
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.46120(10) 0.71329(13) 0.12150(5) 0.0629(3) Uani 1 1 d . . . . .
O2 O 0.11206(9) 0.52331(11) 0.13522(5) 0.0485(3) Uani 1 1 d . . . . .
C1 C 0.22600(14) 0.48132(17) 0.17186(7) 0.0459(4) Uani 1 1 d . . . . .
C2 C 0.21205(17) 0.37460(19) 0.21209(8) 0.0621(5) Uani 1 1 d . . . . .
H2 H 0.1303 0.3316 0.2119 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3208(2) 0.3339(2) 0.25200(9) 0.0733(6) Uani 1 1 d . . . . .
H3 H 0.3132 0.2627 0.2796 0.088 Uiso 1 1 calc R U . . .
C4 C 0.44191(19) 0.3970(2) 0.25194(8) 0.0748(6) Uani 1 1 d . . . . .
H4 H 0.5148 0.3693 0.2801 0.090 Uiso 1 1 calc R U . . .
C5 C 0.45607(16) 0.49905(19) 0.21128(8) 0.0601(5) Uani 1 1 d . . . . .
H5 H 0.5389 0.5396 0.2111 0.072 Uiso 1 1 calc R U . . .
C6 C 0.34665(14) 0.54374(16) 0.16954(7) 0.0449(4) Uani 1 1 d . . . . .
C7 C 0.35582(14) 0.65431(16) 0.12518(7) 0.0441(4) Uani 1 1 d . . . . .
C8 C 0.23076(13) 0.69525(15) 0.08835(6) 0.0398(4) Uani 1 1 d . . . . .
C9 C 0.11660(13) 0.62990(16) 0.09515(6) 0.0415(4) Uani 1 1 d . . . . .
C10 C -0.01931(14) 0.66187(15) 0.06492(7) 0.0425(4) Uani 1 1 d . . . . .
C11 C -0.05096(15) 0.67292(16) 0.00141(7) 0.0505(4) Uani 1 1 d . . . . .
H11 H 0.0150 0.6631 -0.0237 0.061 Uiso 1 1 calc R U . . .
C12 C -0.18038(18) 0.69855(17) -0.02479(8) 0.0611(5) Uani 1 1 d . . . . .
H12 H -0.2015 0.7058 -0.0676 0.073 Uiso 1 1 calc R U . . .
C13 C -0.27821(17) 0.71340(18) 0.01183(10) 0.0641(5) Uani 1 1 d . . . . .
H13 H -0.3655 0.7298 -0.0062 0.077 Uiso 1 1 calc R U . . .
C14 C -0.24758(16) 0.7041(2) 0.07452(9) 0.0681(5) Uani 1 1 d . . . . .
H14 H -0.3137 0.7159 0.0994 0.082 Uiso 1 1 calc R U . . .
C15 C -0.11918(15) 0.67741(19) 0.10115(8) 0.0605(5) Uani 1 1 d . . . . .
H15 H -0.0992 0.6697 0.1440 0.073 Uiso 1 1 calc R U . . .
C16 C 0.23307(13) 0.81688(16) 0.04726(7) 0.0424(4) Uani 1 1 d . . . . .
C17 C 0.17780(14) 0.93485(16) 0.06059(7) 0.0476(4) Uani 1 1 d . . . . .
H17 H 0.1770 1.0033 0.0308 0.057 Uiso 1 1 calc R U . . .
C18 C 0.11807(15) 0.97201(16) 0.11557(7) 0.0466(4) Uani 1 1 d . . . . .
C19 C 0.17217(18) 0.9356(2) 0.17533(8) 0.0665(5) Uani 1 1 d . . . . .
H19 H 0.2478 0.8807 0.1815 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1159(2) 0.9792(2) 0.22584(9) 0.0800(6) Uani 1 1 d . . . . .
H20 H 0.1539 0.9539 0.2656 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0043(2) 1.0597(2) 0.21750(10) 0.0769(6) Uani 1 1 d . . . . .
H21 H -0.0338 1.0894 0.2515 0.092 Uiso 1 1 calc R U . . .
C22 C -0.05038(18) 1.0958(2) 0.15905(10) 0.0752(6) Uani 1 1 d . . . . .
H22 H -0.1270 1.1493 0.1530 0.090 Uiso 1 1 calc R U . . .
C23 C 0.00634(17) 1.05400(19) 0.10904(8) 0.0615(5) Uani 1 1 d . . . . .
H23 H -0.0315 1.0816 0.0695 0.074 Uiso 1 1 calc R U . . .
C24 C 0.29959(14) 0.80052(16) -0.00859(7) 0.0457(4) Uani 1 1 d . . . . .
C25 C 0.35401(16) 0.91227(19) -0.03517(8) 0.0584(4) Uani 1 1 d . . . . .
H25 H 0.3505 0.9983 -0.0171 0.070 Uiso 1 1 calc R U . . .
C26 C 0.41333(17) 0.8981(2) -0.08795(8) 0.0693(5) Uani 1 1 d . . . . .
H26 H 0.4481 0.9746 -0.1054 0.083 Uiso 1 1 calc R U . . .
C27 C 0.42117(19) 0.7728(2) -0.11459(8) 0.0731(6) Uani 1 1 d . . . . .
H27 H 0.4606 0.7633 -0.1503 0.088 Uiso 1 1 calc R U . . .
C28 C 0.37065(19) 0.6612(2) -0.08846(8) 0.0713(5) Uani 1 1 d . . . . .
H28 H 0.3770 0.5751 -0.1061 0.086 Uiso 1 1 calc R U . . .
C29 C 0.31025(16) 0.67456(18) -0.03609(8) 0.0577(4) Uani 1 1 d . . . . .
H29 H 0.2761 0.5973 -0.0190 0.069 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 C7 1.2281(17) . ?
O2 C9 1.3633(17) . ?
O2 C1 1.3694(16) . ?
C1 C6 1.376(2) . ?
C1 C2 1.382(2) . ?
C2 C3 1.362(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.461(2) . ?
C7 C8 1.4560(19) . ?
C8 C9 1.3503(19) . ?
C8 C16 1.489(2) . ?
C9 C10 1.4736(19) . ?
C10 C11 1.379(2) . ?
C10 C15 1.382(2) . ?
C11 C12 1.377(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.331(2) . ?
C16 C24 1.485(2) . ?
C17 C18 1.466(2) . ?
C17 H17 0.9300 . ?
C18 C23 1.379(2) . ?
C18 C19 1.384(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.379(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.381(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(2) . ?
C28 H28 0.9300 . ?
C29 H29 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
C9 O2 C1 119.82(11) . . ?
O2 C1 C6 121.83(14) . . ?
O2 C1 C2 116.06(14) . . ?
C6 C1 C2 122.09(14) . . ?
C3 C2 C1 118.44(17) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.74(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.66(16) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.29(17) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 117.72(15) . . ?
C1 C6 C7 119.64(13) . . ?
C5 C6 C7 122.63(15) . . ?
O1 C7 C8 122.28(14) . . ?
O1 C7 C6 121.98(13) . . ?
C8 C7 C6 115.64(13) . . ?
C9 C8 C7 120.27(14) . . ?
C9 C8 C16 122.11(13) . . ?
C7 C8 C16 117.46(12) . . ?
C8 C9 O2 122.72(12) . . ?
C8 C9 C10 127.91(14) . . ?
O2 C9 C10 109.32(12) . . ?
C11 C10 C15 118.82(13) . . ?
C11 C10 C9 122.10(13) . . ?
C15 C10 C9 119.06(13) . . ?
C12 C11 C10 119.93(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.47(16) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.97(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.10(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.70(16) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 C24 121.93(14) . . ?
C17 C16 C8 120.91(13) . . ?
C24 C16 C8 117.16(13) . . ?
C16 C17 C18 129.09(15) . . ?
C16 C17 H17 115.5 . . ?
C18 C17 H17 115.5 . . ?
C23 C18 C19 116.99(15) . . ?
C23 C18 C17 119.46(14) . . ?
C19 C18 C17 123.44(15) . . ?
C20 C19 C18 121.19(17) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 120.15(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.32(18) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.54(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 121.79(17) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C29 C24 C25 117.26(15) . . ?
C29 C24 C16 121.76(14) . . ?
C25 C24 C16 120.98(14) . . ?
C26 C25 C24 121.21(17) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.33(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.36(17) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.69(18) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.14(17) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?

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
C9 O2 C1 C6 -0.1(2) . . . . ?
C9 O2 C1 C2 178.64(14) . . . . ?
O2 C1 C2 C3 -176.41(15) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
O2 C1 C6 C5 176.33(14) . . . . ?
C2 C1 C6 C5 -2.3(2) . . . . ?
O2 C1 C6 C7 -2.5(2) . . . . ?
C2 C1 C6 C7 178.79(15) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C4 C5 C6 C7 179.31(16) . . . . ?
C1 C6 C7 O1 179.81(14) . . . . ?
C5 C6 C7 O1 1.0(2) . . . . ?
C1 C6 C7 C8 3.3(2) . . . . ?
C5 C6 C7 C8 -175.49(14) . . . . ?
O1 C7 C8 C9 -178.15(14) . . . . ?
C6 C7 C8 C9 -1.7(2) . . . . ?
O1 C7 C8 C16 -2.6(2) . . . . ?
C6 C7 C8 C16 173.85(13) . . . . ?
C7 C8 C9 O2 -0.9(2) . . . . ?
C16 C8 C9 O2 -176.21(13) . . . . ?
C7 C8 C9 C10 176.12(13) . . . . ?
C16 C8 C9 C10 0.8(2) . . . . ?
C1 O2 C9 C8 1.9(2) . . . . ?
C1 O2 C9 C10 -175.62(12) . . . . ?
C8 C9 C10 C11 53.7(2) . . . . ?
O2 C9 C10 C11 -128.92(15) . . . . ?
C8 C9 C10 C15 -128.18(17) . . . . ?
O2 C9 C10 C15 49.17(19) . . . . ?
C15 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C11 C12 177.88(15) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C10 1.1(3) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C9 C10 C15 C14 -178.52(17) . . . . ?
C9 C8 C16 C17 66.9(2) . . . . ?
C7 C8 C16 C17 -108.51(16) . . . . ?
C9 C8 C16 C24 -113.25(16) . . . . ?
C7 C8 C16 C24 71.33(17) . . . . ?
C24 C16 C17 C18 -174.67(13) . . . . ?
C8 C16 C17 C18 5.2(2) . . . . ?
C16 C17 C18 C23 -142.48(17) . . . . ?
C16 C17 C18 C19 41.4(2) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C20 176.55(17) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C18 1.5(3) . . . . ?
C19 C18 C23 C22 -1.2(3) . . . . ?
C17 C18 C23 C22 -177.56(16) . . . . ?
C17 C16 C24 C29 -154.22(15) . . . . ?
C8 C16 C24 C29 25.9(2) . . . . ?
C17 C16 C24 C25 25.9(2) . . . . ?
C8 C16 C24 C25 -153.91(14) . . . . ?
C29 C24 C25 C26 1.6(2) . . . . ?
C16 C24 C25 C26 -178.51(15) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C27 C28 C29 C24 -0.2(3) . . . . ?
C25 C24 C29 C28 -1.1(2) . . . . ?
C16 C24 C29 C28 179.08(15) . . . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

