# Electronic Supplementary Material (ESI) for ChemComm.
# 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_151129b
_database_code_depnum_ccdc_archive 'CCDC 1496914'
_audit_update_record             
;
2016-07-30 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 Br O3'
_chemical_formula_weight         485.36

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'

_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                   7.3360(7)
_cell_length_b                   11.8041(9)
_cell_length_c                   13.6969(11)
_cell_angle_alpha                104.265(2)
_cell_angle_beta                 98.8810(10)
_cell_angle_gamma                96.2250(10)
_cell_volume                     1122.36(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1466
_cell_measurement_theta_min      2.683
_cell_measurement_theta_max      22.948

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5234
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5738
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3894
_reflns_number_gt                2019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3894
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.87218(7) 0.61180(4) 0.92000(4) 0.0904(2) Uani 1 1 d . . .
O1 O 0.2014(4) -0.3317(2) 0.5270(2) 0.0850(9) Uani 1 1 d . . .
O2 O 0.3751(5) -0.3413(3) 0.6700(3) 0.1138(12) Uani 1 1 d . . .
O3 O 0.0442(4) 0.2307(2) 0.7804(2) 0.0746(8) Uani 1 1 d . . .
C1 C 0.2807(6) -0.2873(4) 0.6223(4) 0.0724(13) Uani 1 1 d . . .
C2 C 0.2546(5) -0.1606(3) 0.6637(3) 0.0497(10) Uani 1 1 d . . .
C3 C 0.2482(4) -0.0884(3) 0.5998(3) 0.0454(9) Uani 1 1 d . . .
C4 C 0.2393(4) 0.0360(3) 0.6379(3) 0.0427(9) Uani 1 1 d . . .
C5 C 0.2321(4) 0.0815(3) 0.7397(3) 0.0439(9) Uani 1 1 d . . .
C6 C 0.2380(4) 0.0079(3) 0.8079(3) 0.0489(9) Uani 1 1 d . . .
C7 C 0.2474(5) -0.1155(3) 0.7700(3) 0.0570(10) Uani 1 1 d . . .
C8 C 0.2484(5) -0.1844(4) 0.8414(4) 0.0712(12) Uani 1 1 d . . .
H8 H 0.2484 -0.2654 0.8183 0.085 Uiso 1 1 calc R . .
C9 C 0.2495(5) -0.1351(4) 0.9441(4) 0.0746(12) Uani 1 1 d . . .
H9 H 0.2513 -0.1835 0.9884 0.089 Uiso 1 1 calc R . .
C10 C 0.2478(5) -0.0140(5) 0.9829(3) 0.0736(12) Uani 1 1 d . . .
C11 C 0.2399(5) 0.0554(4) 0.9162(3) 0.0606(11) Uani 1 1 d . . .
H11 H 0.2355 0.1356 0.9412 0.073 Uiso 1 1 calc R . .
C12 C 0.2546(6) 0.0367(4) 1.0945(3) 0.0932(15) Uani 1 1 d . . .
H12A H 0.2404 0.1186 1.1074 0.140 Uiso 1 1 calc R . .
H12B H 0.3725 0.0295 1.1323 0.140 Uiso 1 1 calc R . .
H12C H 0.1554 -0.0055 1.1159 0.140 Uiso 1 1 calc R . .
C13 C 0.2562(5) -0.1130(3) 0.4874(2) 0.0498(9) Uani 1 1 d . . .
H13A H 0.3698 -0.1437 0.4737 0.060 Uiso 1 1 calc R . .
H13B H 0.1497 -0.1697 0.4462 0.060 Uiso 1 1 calc R . .
C14 C 0.2528(5) 0.0031(3) 0.4651(3) 0.0475(9) Uani 1 1 d . . .
C15 C 0.2421(4) 0.0923(3) 0.5549(2) 0.0421(9) Uani 1 1 d . . .
C16 C 0.2391(5) 0.2064(3) 0.5494(3) 0.0568(10) Uani 1 1 d . . .
H16 H 0.2326 0.2658 0.6071 0.068 Uiso 1 1 calc R . .
C17 C 0.2460(5) 0.2325(3) 0.4548(3) 0.0675(11) Uani 1 1 d . . .
H17 H 0.2449 0.3100 0.4511 0.081 Uiso 1 1 calc R . .
C18 C 0.2542(5) 0.1478(4) 0.3694(3) 0.0636(11) Uani 1 1 d . . .
H18 H 0.2575 0.1672 0.3078 0.076 Uiso 1 1 calc R . .
C19 C 0.2576(5) 0.0300(3) 0.3742(3) 0.0546(10) Uani 1 1 d . . .
H19 H 0.2630 -0.0288 0.3158 0.066 Uiso 1 1 calc R . .
C20 C 0.2027(5) 0.2089(3) 0.7789(2) 0.0473(9) Uani 1 1 d . . .
C21 C 0.3674(5) 0.3043(3) 0.8148(2) 0.0426(9) Uani 1 1 d . . .
C22 C 0.5480(5) 0.2807(3) 0.8218(2) 0.0509(9) Uani 1 1 d . . .
H22 H 0.5686 0.2025 0.8042 0.061 Uiso 1 1 calc R . .
C23 C 0.7000(5) 0.3706(3) 0.8543(3) 0.0568(10) Uani 1 1 d . . .
H23 H 0.8212 0.3532 0.8597 0.068 Uiso 1 1 calc R . .
C24 C 0.6676(6) 0.4861(3) 0.8785(3) 0.0553(10) Uani 1 1 d . . .
C25 C 0.4880(6) 0.5129(3) 0.8721(3) 0.0641(11) Uani 1 1 d . . .
H25 H 0.4681 0.5913 0.8887 0.077 Uiso 1 1 calc R . .
C26 C 0.3397(5) 0.4229(3) 0.8411(3) 0.0596(11) Uani 1 1 d . . .
H26 H 0.2188 0.4408 0.8374 0.071 Uiso 1 1 calc R . .
C27 C 0.2425(7) -0.4464(4) 0.4749(4) 0.1126(18) Uani 1 1 d . . .
H27A H 0.3764 -0.4461 0.4857 0.135 Uiso 1 1 calc R . .
H27B H 0.1864 -0.5073 0.5022 0.135 Uiso 1 1 calc R . .
C28 C 0.1689(11) -0.4702(4) 0.3683(4) 0.190(4) Uani 1 1 d . . .
H28A H 0.0350 -0.4822 0.3573 0.285 Uiso 1 1 calc R . .
H28B H 0.2104 -0.5400 0.3317 0.285 Uiso 1 1 calc R . .
H28C H 0.2116 -0.4044 0.3439 0.285 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
Br1 C24 1.901(4) . ?
O1 C1 1.296(5) . ?
O1 C27 1.453(4) . ?
O2 C1 1.214(4) . ?
O3 C20 1.220(4) . ?
C1 C2 1.507(5) . ?
C2 C3 1.365(4) . ?
C2 C7 1.432(5) . ?
C3 C4 1.444(4) . ?
C3 C13 1.507(4) . ?
C4 C5 1.378(4) . ?
C4 C15 1.453(4) . ?
C5 C6 1.423(4) . ?
C5 C20 1.518(4) . ?
C6 C7 1.434(5) . ?
C6 C11 1.448(5) . ?
C7 C8 1.418(5) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(5) . ?
C10 C12 1.489(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.477(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.364(4) . ?
C14 C15 1.427(4) . ?
C15 C16 1.370(4) . ?
C16 C17 1.409(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.489(4) . ?
C21 C22 1.377(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C25 C26 1.370(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.423(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C1 O1 C27 117.4(3) . . ?
O2 C1 O1 122.5(4) . . ?
O2 C1 C2 124.4(4) . . ?
O1 C1 C2 113.0(4) . . ?
C3 C2 C7 120.7(3) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 120.3(4) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 C13 131.0(3) . . ?
C4 C3 C13 108.0(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C15 131.2(3) . . ?
C3 C4 C15 109.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C20 120.3(3) . . ?
C6 C5 C20 119.0(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 C11 121.4(3) . . ?
C7 C6 C11 118.7(4) . . ?
C8 C7 C2 124.6(4) . . ?
C8 C7 C6 117.0(4) . . ?
C2 C7 C6 118.4(3) . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 C12 121.5(5) . . ?
C9 C10 C12 120.0(4) . . ?
C10 C11 C6 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 104.4(3) . . ?
C14 C13 H13A 110.9 . . ?
C3 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C3 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C19 C14 C15 120.7(3) . . ?
C19 C14 C13 128.4(3) . . ?
C15 C14 C13 110.9(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C4 133.3(3) . . ?
C14 C15 C4 107.3(3) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O3 C20 C21 121.5(3) . . ?
O3 C20 C5 119.1(3) . . ?
C21 C20 C5 119.4(3) . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 C20 122.3(3) . . ?
C26 C21 C20 119.5(3) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 Br1 119.8(3) . . ?
C25 C24 Br1 119.0(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 O1 108.6(4) . . ?
C28 C27 H27A 110.0 . . ?
O1 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O1 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C27 O1 C1 O2 -5.3(6) . . . . ?
C27 O1 C1 C2 170.5(4) . . . . ?
O2 C1 C2 C3 141.8(4) . . . . ?
O1 C1 C2 C3 -33.9(5) . . . . ?
O2 C1 C2 C7 -34.7(6) . . . . ?
O1 C1 C2 C7 149.6(4) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C4 -174.7(3) . . . . ?
C7 C2 C3 C13 178.9(3) . . . . ?
C1 C2 C3 C13 2.5(6) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C13 C3 C4 C5 -179.5(3) . . . . ?
C2 C3 C4 C15 177.5(3) . . . . ?
C13 C3 C4 C15 -0.2(4) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C15 C4 C5 C6 -177.5(3) . . . . ?
C3 C4 C5 C20 -173.7(3) . . . . ?
C15 C4 C5 C20 7.2(5) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C20 C5 C6 C7 173.9(3) . . . . ?
C4 C5 C6 C11 176.9(3) . . . . ?
C20 C5 C6 C11 -7.7(5) . . . . ?
C3 C2 C7 C8 178.3(3) . . . . ?
C1 C2 C7 C8 -5.3(5) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C1 C2 C7 C6 174.9(3) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C11 C6 C7 C8 3.1(5) . . . . ?
C5 C6 C7 C2 1.3(5) . . . . ?
C11 C6 C7 C2 -177.1(3) . . . . ?
C2 C7 C8 C9 177.1(4) . . . . ?
C6 C7 C8 C9 -3.0(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C8 C9 C10 C12 -178.2(4) . . . . ?
C9 C10 C11 C6 -1.6(6) . . . . ?
C12 C10 C11 C6 178.4(3) . . . . ?
C5 C6 C11 C10 -179.2(3) . . . . ?
C7 C6 C11 C10 -0.9(5) . . . . ?
C2 C3 C13 C14 -177.1(3) . . . . ?
C4 C3 C13 C14 0.4(3) . . . . ?
C3 C13 C14 C19 180.0(3) . . . . ?
C3 C13 C14 C15 -0.4(4) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
C13 C14 C15 C16 179.4(3) . . . . ?
C19 C14 C15 C4 179.9(3) . . . . ?
C13 C14 C15 C4 0.3(4) . . . . ?
C5 C4 C15 C16 0.2(6) . . . . ?
C3 C4 C15 C16 -179.0(3) . . . . ?
C5 C4 C15 C14 179.2(3) . . . . ?
C3 C4 C15 C14 0.0(4) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C4 C15 C16 C17 179.1(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
C13 C14 C19 C18 -179.6(3) . . . . ?
C17 C18 C19 C14 -0.1(5) . . . . ?
C4 C5 C20 O3 92.1(4) . . . . ?
C6 C5 C20 O3 -83.3(4) . . . . ?
C4 C5 C20 C21 -88.0(4) . . . . ?
C6 C5 C20 C21 96.6(4) . . . . ?
O3 C20 C21 C22 174.4(3) . . . . ?
C5 C20 C21 C22 -5.5(5) . . . . ?
O3 C20 C21 C26 -6.6(5) . . . . ?
C5 C20 C21 C26 173.5(3) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?
C20 C21 C22 C23 179.3(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C22 C23 C24 Br1 -178.4(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
Br1 C24 C25 C26 179.2(3) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
C20 C21 C26 C25 -178.5(3) . . . . ?
C1 O1 C27 C28 -170.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.051
