# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2006


data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'Julien Gautrot'
'Domenico C. Cupertino'
'Madeleine Helliwell'
'Philip Hodge'

_publ_contact_author_name        'Julien Gautrot'
_publ_contact_author_address     
;
Departement de Chimie
Universite de Montreal
Pavillon J.-A. Bombardier
Bureau 2035
CP 6128 Succursalle Centre Ville
Montreal
Quebec
H3C 3J7
CANADA
;

_publ_contact_author_email       JULIEN.GAUTROT@UMONTREAL.CA

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
Experimental Evidence for Carbonyl-Pi Electron Cloud
Interactions
;

# Attachment 'B608628D_Cpd6.cif'

data_s1893absb
_database_code_depnum_ccdc_archive 'CCDC 618745'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 O2 S2'
_chemical_formula_weight         372.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   3.973(3)
_cell_length_b                   10.960(7)
_cell_length_c                   36.13(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.289(10)
_cell_angle_gamma                90.00
_cell_volume                     1572.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2350
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.61
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            8807
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.74
_reflns_number_total             3244
_reflns_number_gt                2517
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0461P)^2^+0.9422P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3244
_refine_ls_number_parameters     243
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_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
S1 S 0.16128(17) 1.37412(6) 0.099838(18) 0.02281(17) Uani 1 1 d . . .
S2 S 0.92252(19) 0.81090(6) 0.016902(19) 0.01798(18) Uani 0.91 1 d PD A 1
C20A C 0.880(6) 0.7840(19) 0.0241(6) 0.018(3) Uiso 0.09 1 d PD A 2
H20A H 0.9912 0.8458 0.0106 0.022 Uiso 0.09 1 calc PR A 2
O1 O 1.0009(4) 0.77111(15) 0.13215(4) 0.0181(4) Uani 1 1 d . . .
O2 O 0.1612(4) 1.10552(15) 0.18273(4) 0.0192(4) Uani 1 1 d . . .
C1 C 0.4590(6) 1.1484(2) 0.11145(6) 0.0147(5) Uani 1 1 d . . .
C2 C 0.5160(6) 1.1386(2) 0.07370(7) 0.0184(5) Uani 1 1 d . . .
H2 H 0.4970 1.2094 0.0586 0.022 Uiso 1 1 calc R . .
C3 C 0.5992(6) 1.0289(2) 0.05766(6) 0.0175(5) Uani 1 1 d . . .
H3 H 0.6132 1.0245 0.0315 0.021 Uiso 1 1 calc R . .
C4 C 0.6635(6) 0.9243(2) 0.07855(6) 0.0143(5) Uani 1 1 d . A .
C5 C 0.6337(5) 0.9348(2) 0.11710(6) 0.0141(5) Uani 1 1 d . . .
C6 C 0.7775(6) 0.8385(2) 0.14234(6) 0.0140(5) Uani 1 1 d . . .
C7 C 0.6698(6) 0.8351(2) 0.18121(6) 0.0150(5) Uani 1 1 d . . .
C8 C 0.7602(6) 0.7368(2) 0.20368(6) 0.0174(5) Uani 1 1 d . . .
H8 H 0.8885 0.6716 0.1939 0.021 Uiso 1 1 calc R . .
C9 C 0.6638(6) 0.7340(2) 0.24004(7) 0.0187(5) Uani 1 1 d . . .
H9 H 0.7208 0.6659 0.2552 0.022 Uiso 1 1 calc R . .
C10 C 0.4834(6) 0.8305(2) 0.25466(7) 0.0195(5) Uani 1 1 d . . .
H10 H 0.4206 0.8288 0.2799 0.023 Uiso 1 1 calc R . .
C11 C 0.3948(6) 0.9293(2) 0.23262(6) 0.0179(5) Uani 1 1 d . . .
H11 H 0.2728 0.9954 0.2428 0.022 Uiso 1 1 calc R . .
C12 C 0.4845(6) 0.9316(2) 0.19564(6) 0.0145(5) Uani 1 1 d . . .
C13 C 0.3749(6) 1.0348(2) 0.17169(6) 0.0146(5) Uani 1 1 d . . .
C14 C 0.5020(6) 1.0417(2) 0.13324(6) 0.0140(5) Uani 1 1 d . . .
C15 C 0.3838(6) 1.2694(2) 0.12646(6) 0.0164(5) Uani 1 1 d . . .
C16 C 0.5024(6) 1.3241(2) 0.15875(6) 0.0169(5) Uani 1 1 d . . .
H16 H 0.6367 1.2836 0.1770 0.020 Uiso 1 1 calc R . .
C17 C 0.4005(7) 1.4468(2) 0.16132(8) 0.0266(6) Uani 1 1 d . . .
H17 H 0.4567 1.4974 0.1819 0.032 Uiso 1 1 calc R . .
C18 C 0.2161(7) 1.4858(2) 0.13192(8) 0.0272(6) Uani 1 1 d . . .
H18 H 0.1275 1.5660 0.1294 0.033 Uiso 1 1 calc R . .
C19 C 0.7288(6) 0.8097(2) 0.05896(6) 0.0156(5) Uani 1 1 d D . .
C20 C 0.6184(13) 0.6921(4) 0.06576(13) 0.0191(11) Uani 0.91 1 d PD A 1
H20 H 0.5033 0.6707 0.0876 0.023 Uiso 0.91 1 calc PR A 1
S2A S 0.570(4) 0.6848(13) 0.0721(4) 0.018(3) Uiso 0.09 1 d PD A 2
C21 C 0.6877(6) 0.6085(2) 0.03856(7) 0.0230(6) Uani 1 1 d D . .
H21 H 0.6259 0.5248 0.0395 0.028 Uiso 1 1 calc R A 1
C22 C 0.8550(7) 0.6603(2) 0.01034(7) 0.0243(6) Uani 1 1 d D A .
H22 H 0.9264 0.6167 -0.0108 0.029 Uiso 1 1 calc R B 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0267(4) 0.0165(3) 0.0254(4) 0.0045(3) 0.0038(3) 0.0049(3)
S2 0.0226(4) 0.0168(4) 0.0147(3) -0.0002(3) 0.0036(3) 0.0006(3)
O1 0.0220(9) 0.0139(9) 0.0186(9) -0.0009(7) 0.0012(7) 0.0024(7)
O2 0.0216(9) 0.0161(9) 0.0200(9) -0.0003(7) 0.0045(7) 0.0020(7)
C1 0.0144(12) 0.0119(12) 0.0176(12) -0.0001(9) -0.0011(9) 0.0009(9)
C2 0.0224(13) 0.0142(12) 0.0186(12) 0.0042(10) -0.0005(10) -0.0002(10)
C3 0.0229(13) 0.0158(12) 0.0137(12) -0.0006(9) 0.0001(10) -0.0002(10)
C4 0.0135(11) 0.0131(12) 0.0164(12) -0.0010(9) 0.0000(9) -0.0005(9)
C5 0.0131(11) 0.0129(12) 0.0161(12) 0.0011(9) 0.0002(9) -0.0020(9)
C6 0.0151(12) 0.0100(11) 0.0171(12) -0.0013(9) -0.0003(9) -0.0022(9)
C7 0.0142(12) 0.0149(12) 0.0158(12) -0.0002(9) -0.0022(9) -0.0031(9)
C8 0.0178(12) 0.0160(12) 0.0183(12) 0.0009(9) -0.0009(9) -0.0006(10)
C9 0.0197(12) 0.0188(13) 0.0176(12) 0.0057(10) -0.0031(9) -0.0024(10)
C10 0.0192(12) 0.0267(14) 0.0127(12) 0.0032(10) -0.0003(9) -0.0030(10)
C11 0.0176(12) 0.0187(13) 0.0175(12) -0.0011(10) 0.0014(9) -0.0019(10)
C12 0.0147(11) 0.0138(11) 0.0150(11) -0.0008(9) -0.0013(9) -0.0041(9)
C13 0.0155(12) 0.0113(11) 0.0168(12) -0.0019(9) 0.0002(9) -0.0035(9)
C14 0.0134(11) 0.0134(12) 0.0152(12) 0.0002(9) -0.0025(9) -0.0007(9)
C15 0.0188(12) 0.0137(12) 0.0169(12) 0.0041(9) 0.0033(9) -0.0010(9)
C16 0.0210(12) 0.0135(11) 0.0164(12) -0.0009(9) 0.0038(9) 0.0001(9)
C17 0.0334(15) 0.0198(13) 0.0272(14) -0.0081(11) 0.0127(12) -0.0083(11)
C18 0.0345(15) 0.0093(12) 0.0386(16) 0.0007(11) 0.0170(13) 0.0010(11)
C19 0.0157(12) 0.0167(12) 0.0144(12) -0.0009(9) -0.0010(9) 0.0017(9)
C20 0.021(2) 0.026(2) 0.011(2) 0.0011(14) 0.0085(15) 0.0031(14)
C21 0.0245(13) 0.0147(13) 0.0296(14) -0.0040(10) -0.0054(11) 0.0024(10)
C22 0.0265(14) 0.0254(14) 0.0211(13) -0.0088(11) -0.0019(11) 0.0094(11)

_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
S1 C18 1.696(3) . ?
S1 C15 1.728(2) . ?
S2 C22 1.689(3) . ?
S2 C19 1.719(3) . ?
C20A C19 1.435(18) . ?
C20A C22 1.447(18) . ?
C20A H20A 0.9500 . ?
O1 C6 1.218(3) . ?
O2 C13 1.223(3) . ?
C1 C2 1.392(3) . ?
C1 C14 1.418(3) . ?
C1 C15 1.466(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 C19 1.468(3) . ?
C5 C14 1.415(3) . ?
C5 C6 1.499(3) . ?
C6 C7 1.478(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.484(3) . ?
C13 C14 1.491(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.409(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.346(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 S2A 1.584(13) . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
S2A C21 1.553(13) . ?
C21 C22 1.354(4) . ?
C21 H21 0.9500 . ?
C22 H22 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
C18 S1 C15 92.46(14) . . ?
C22 S2 C19 92.51(12) . . ?
C19 C20A C22 117.3(16) . . ?
C19 C20A H20A 121.4 . . ?
C22 C20A H20A 121.4 . . ?
C2 C1 C14 117.4(2) . . ?
C2 C1 C15 118.1(2) . . ?
C14 C1 C15 124.3(2) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C19 118.4(2) . . ?
C5 C4 C19 124.6(2) . . ?
C4 C5 C14 121.1(2) . . ?
C4 C5 C6 120.4(2) . . ?
C14 C5 C6 118.1(2) . . ?
O1 C6 C7 120.0(2) . . ?
O1 C6 C5 120.9(2) . . ?
C7 C6 C5 118.8(2) . . ?
C8 C7 C12 120.0(2) . . ?
C8 C7 C6 119.9(2) . . ?
C12 C7 C6 120.1(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 C13 119.7(2) . . ?
C7 C12 C13 120.7(2) . . ?
O2 C13 C12 119.3(2) . . ?
O2 C13 C14 121.6(2) . . ?
C12 C13 C14 118.7(2) . . ?
C5 C14 C1 119.7(2) . . ?
C5 C14 C13 118.6(2) . . ?
C1 C14 C13 121.3(2) . . ?
C16 C15 C1 129.4(2) . . ?
C16 C15 S1 109.94(18) . . ?
C1 C15 S1 120.07(18) . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16 123.9 . . ?
C17 C16 H16 123.9 . . ?
C18 C17 C16 113.7(2) . . ?
C18 C17 H17 123.1 . . ?
C16 C17 H17 123.1 . . ?
C17 C18 S1 111.7(2) . . ?
C17 C18 H18 124.2 . . ?
S1 C18 H18 124.2 . . ?
C20 C19 C20A 96.5(9) . . ?
C20 C19 C4 130.6(3) . . ?
C20A C19 C4 132.3(9) . . ?
C20 C19 S2A 9.3(6) . . ?
C20A C19 S2A 105.7(10) . . ?
C4 C19 S2A 121.3(5) . . ?
C20 C19 S2 108.3(2) . . ?
C20A C19 S2 11.8(9) . . ?
C4 C19 S2 120.47(17) . . ?
S2A C19 S2 117.4(5) . . ?
C21 C20 C19 115.1(4) . . ?
C21 C20 H20 122.5 . . ?
C19 C20 H20 122.5 . . ?
C21 S2A C19 95.9(6) . . ?
C22 C21 C20 111.6(3) . . ?
C22 C21 S2A 121.5(5) . . ?
C20 C21 S2A 10.1(6) . . ?
C22 C21 H21 124.2 . . ?
C20 C21 H21 124.2 . . ?
S2A C21 H21 114.2 . . ?
C21 C22 C20A 99.5(9) . . ?
C21 C22 S2 112.5(2) . . ?
C20A C22 S2 13.1(9) . . ?
C21 C22 H22 123.7 . . ?
C20A C22 H22 136.7 . . ?
S2 C22 H22 123.7 . . ?

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
C14 C1 C2 C3 2.3(3) . . . . ?
C15 C1 C2 C3 177.8(2) . . . . ?
C1 C2 C3 C4 -6.4(4) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C19 176.1(2) . . . . ?
C3 C4 C5 C14 8.1(3) . . . . ?
C19 C4 C5 C14 -166.6(2) . . . . ?
C3 C4 C5 C6 -164.9(2) . . . . ?
C19 C4 C5 C6 20.5(3) . . . . ?
C4 C5 C6 O1 21.8(3) . . . . ?
C14 C5 C6 O1 -151.3(2) . . . . ?
C4 C5 C6 C7 -164.6(2) . . . . ?
C14 C5 C6 C7 22.2(3) . . . . ?
O1 C6 C7 C8 -15.8(3) . . . . ?
C5 C6 C7 C8 170.6(2) . . . . ?
O1 C6 C7 C12 162.7(2) . . . . ?
C5 C6 C7 C12 -10.9(3) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
C10 C11 C12 C13 177.1(2) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C6 C7 C12 C11 -177.8(2) . . . . ?
C8 C7 C12 C13 -177.6(2) . . . . ?
C6 C7 C12 C13 3.8(3) . . . . ?
C11 C12 C13 O2 -12.4(3) . . . . ?
C7 C12 C13 O2 166.0(2) . . . . ?
C11 C12 C13 C14 174.0(2) . . . . ?
C7 C12 C13 C14 -7.6(3) . . . . ?
C4 C5 C14 C1 -12.2(3) . . . . ?
C6 C5 C14 C1 160.9(2) . . . . ?
C4 C5 C14 C13 160.9(2) . . . . ?
C6 C5 C14 C13 -26.0(3) . . . . ?
C2 C1 C14 C5 6.8(3) . . . . ?
C15 C1 C14 C5 -168.5(2) . . . . ?
C2 C1 C14 C13 -166.1(2) . . . . ?
C15 C1 C14 C13 18.7(4) . . . . ?
O2 C13 C14 C5 -154.4(2) . . . . ?
C12 C13 C14 C5 19.0(3) . . . . ?
O2 C13 C14 C1 18.5(3) . . . . ?
C12 C13 C14 C1 -168.1(2) . . . . ?
C2 C1 C15 C16 -137.2(3) . . . . ?
C14 C1 C15 C16 38.0(4) . . . . ?
C2 C1 C15 S1 33.3(3) . . . . ?
C14 C1 C15 S1 -151.50(19) . . . . ?
C18 S1 C15 C16 -1.76(19) . . . . ?
C18 S1 C15 C1 -174.0(2) . . . . ?
C1 C15 C16 C17 173.2(2) . . . . ?
S1 C15 C16 C17 1.9(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 S1 -0.3(3) . . . . ?
C15 S1 C18 C17 1.2(2) . . . . ?
C22 C20A C19 C20 1.4(18) . . . . ?
C22 C20A C19 C4 -170.2(8) . . . . ?
C22 C20A C19 S2A -0.3(18) . . . . ?
C22 C20A C19 S2 -173(6) . . . . ?
C3 C4 C19 C20 -138.1(4) . . . . ?
C5 C4 C19 C20 36.4(5) . . . . ?
C3 C4 C19 C20A 30.8(14) . . . . ?
C5 C4 C19 C20A -154.7(13) . . . . ?
C3 C4 C19 S2A -137.9(7) . . . . ?
C5 C4 C19 S2A 36.7(8) . . . . ?
C3 C4 C19 S2 31.6(3) . . . . ?
C5 C4 C19 S2 -153.92(19) . . . . ?
C22 S2 C19 C20 -0.5(3) . . . . ?
C22 S2 C19 C20A 5(5) . . . . ?
C22 S2 C19 C4 -172.2(2) . . . . ?
C22 S2 C19 S2A -2.4(7) . . . . ?
C20A C19 C20 C21 -1.0(11) . . . . ?
C4 C19 C20 C21 170.8(3) . . . . ?
S2A C19 C20 C21 169(5) . . . . ?
S2 C19 C20 C21 0.2(5) . . . . ?
C20 C19 S2A C21 -9(4) . . . . ?
C20A C19 S2A C21 1.4(12) . . . . ?
C4 C19 S2A C21 172.7(4) . . . . ?
S2 C19 S2A C21 3.0(10) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C20 C21 S2A -170(5) . . . . ?
C19 S2A C21 C22 -2.6(10) . . . . ?
C19 S2A C21 C20 8(4) . . . . ?
C20 C21 C22 C20A 0.5(10) . . . . ?
S2A C21 C22 C20A 2.5(14) . . . . ?
C20 C21 C22 S2 -0.7(4) . . . . ?
S2A C21 C22 S2 1.3(7) . . . . ?
C19 C20A C22 C21 -1.2(18) . . . . ?
C19 C20A C22 S2 174(6) . . . . ?
C19 S2 C22 C21 0.7(2) . . . . ?
C19 S2 C22 C20A -5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.74
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.067

# Attachment 'B608628D_Cpd9.cif'

data_c:\s1500\work\s1500abs
_database_code_depnum_ccdc_archive 'CCDC 618746'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 Br2 O2'
_chemical_formula_weight         518.19

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                   5.8760(7)
_cell_length_b                   9.9959(12)
_cell_length_c                   17.790(2)
_cell_angle_alpha                102.163(2)
_cell_angle_beta                 91.168(2)
_cell_angle_gamma                103.455(2)
_cell_volume                     990.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1600
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.77

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            5802
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.41
_reflns_number_total             3963
_reflns_number_gt                3131
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0398P)^2^+0.3237P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3963
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 1.69145(6) 1.12063(4) 0.20173(2) 0.01905(12) Uani 1 1 d . . .
Br2 Br -0.25470(6) 0.08921(4) 0.47058(2) 0.02177(12) Uani 1 1 d . . .
O1 O 0.9901(5) 0.5617(3) 0.12877(16) 0.0239(6) Uani 1 1 d . . .
O2 O 0.1483(5) 0.3294(3) 0.21273(17) 0.0261(7) Uani 1 1 d . . .
C1 C 1.4384(6) 0.9807(4) 0.2240(2) 0.0154(8) Uani 1 1 d . . .
C2 C 1.2157(6) 0.9602(4) 0.1888(2) 0.0181(8) Uani 1 1 d . . .
H2 H 1.1889 1.0148 0.1533 0.022 Uiso 1 1 calc R . .
C3 C 1.0342(6) 0.8589(4) 0.2065(2) 0.0179(8) Uani 1 1 d . . .
H3 H 0.8814 0.8437 0.1827 0.021 Uiso 1 1 calc R . .
C4 C 1.0716(6) 0.7783(4) 0.2589(2) 0.0141(8) Uani 1 1 d . . .
C5 C 1.2934(6) 0.8031(4) 0.2944(2) 0.0155(8) Uani 1 1 d . . .
H5 H 1.3201 0.7509 0.3311 0.019 Uiso 1 1 calc R . .
C6 C 1.4778(6) 0.9041(4) 0.2765(2) 0.0165(8) Uani 1 1 d . . .
H6 H 1.6305 0.9201 0.3005 0.020 Uiso 1 1 calc R . .
C7 C 0.8714(6) 0.6745(4) 0.2807(2) 0.0134(7) Uani 1 1 d . . .
C8 C 0.8207(6) 0.6965(4) 0.3580(2) 0.0163(8) Uani 1 1 d . . .
H8 H 0.9134 0.7754 0.3940 0.020 Uiso 1 1 calc R . .
C9 C 0.6382(6) 0.6056(4) 0.3833(2) 0.0149(8) Uani 1 1 d . . .
H9 H 0.6137 0.6198 0.4368 0.018 Uiso 1 1 calc R . .
C10 C 0.4896(6) 0.4934(4) 0.3313(2) 0.0140(8) Uani 1 1 d . . .
C11 C 0.5276(6) 0.4758(4) 0.2526(2) 0.0121(7) Uani 1 1 d . . .
C12 C 0.3440(6) 0.3775(4) 0.1941(2) 0.0186(8) Uani 1 1 d . . .
C13 C 0.4020(6) 0.3457(4) 0.1131(2) 0.0160(8) Uani 1 1 d . . .
C14 C 0.2387(7) 0.2482(4) 0.0585(2) 0.0239(9) Uani 1 1 d . . .
H14 H 0.0895 0.2061 0.0735 0.029 Uiso 1 1 calc R . .
C15 C 0.2920(8) 0.2125(5) -0.0173(3) 0.0295(10) Uani 1 1 d . . .
H15 H 0.1810 0.1446 -0.0540 0.035 Uiso 1 1 calc R . .
C16 C 0.5086(8) 0.2761(5) -0.0395(2) 0.0294(10) Uani 1 1 d . . .
H16 H 0.5448 0.2520 -0.0917 0.035 Uiso 1 1 calc R . .
C17 C 0.6716(7) 0.3740(4) 0.0136(2) 0.0228(9) Uani 1 1 d . . .
H17 H 0.8195 0.4170 -0.0019 0.027 Uiso 1 1 calc R . .
C18 C 0.6178(7) 0.4095(4) 0.0901(2) 0.0168(8) Uani 1 1 d . . .
C19 C 0.7947(6) 0.5162(4) 0.1472(2) 0.0153(8) Uani 1 1 d . . .
C20 C 0.7267(6) 0.5599(4) 0.2278(2) 0.0136(7) Uani 1 1 d . . .
C21 C 0.3043(6) 0.3944(4) 0.3630(2) 0.0138(8) Uani 1 1 d . . .
C22 C 0.1147(7) 0.4384(4) 0.3971(2) 0.0205(9) Uani 1 1 d . . .
H22 H 0.1003 0.5318 0.3992 0.025 Uiso 1 1 calc R . .
C23 C -0.0528(6) 0.3470(4) 0.4280(2) 0.0201(8) Uani 1 1 d . . .
H23 H -0.1839 0.3766 0.4500 0.024 Uiso 1 1 calc R . .
C24 C -0.0276(6) 0.2133(4) 0.4265(2) 0.0153(8) Uani 1 1 d . . .
C25 C 0.1611(6) 0.1676(4) 0.3940(2) 0.0184(8) Uani 1 1 d . . .
H25 H 0.1773 0.0750 0.3934 0.022 Uiso 1 1 calc R . .
C26 C 0.3249(6) 0.2593(4) 0.3627(2) 0.0178(8) Uani 1 1 d . . .
H26 H 0.4550 0.2289 0.3405 0.021 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.01310(19) 0.01517(19) 0.0291(2) 0.00821(17) 0.00667(16) 0.00051(14)
Br2 0.0152(2) 0.0271(2) 0.0209(2) 0.01198(18) 0.00274(15) -0.00505(16)
O1 0.0187(14) 0.0256(15) 0.0217(16) 0.0024(13) 0.0059(12) -0.0040(12)
O2 0.0153(14) 0.0338(16) 0.0219(16) 0.0089(14) 0.0031(12) -0.0111(12)
C1 0.0134(18) 0.0125(18) 0.019(2) 0.0029(16) 0.0059(15) 0.0009(14)
C2 0.0168(18) 0.0167(19) 0.021(2) 0.0082(17) 0.0022(16) 0.0011(15)
C3 0.0139(18) 0.0177(19) 0.023(2) 0.0088(17) 0.0028(15) 0.0028(15)
C4 0.0119(17) 0.0130(17) 0.016(2) 0.0019(15) 0.0015(14) 0.0018(14)
C5 0.0186(19) 0.0147(18) 0.013(2) 0.0039(15) 0.0009(15) 0.0025(15)
C6 0.0114(17) 0.0174(19) 0.019(2) 0.0019(16) 0.0013(15) 0.0031(14)
C7 0.0113(17) 0.0109(17) 0.017(2) 0.0029(15) -0.0008(14) 0.0015(13)
C8 0.0163(18) 0.0142(18) 0.019(2) 0.0053(16) -0.0001(15) 0.0032(14)
C9 0.0166(18) 0.0158(18) 0.0122(19) 0.0035(16) 0.0015(15) 0.0035(14)
C10 0.0127(17) 0.0122(17) 0.018(2) 0.0061(16) 0.0012(14) 0.0025(14)
C11 0.0091(16) 0.0120(17) 0.0156(19) 0.0050(15) 0.0043(14) 0.0016(13)
C12 0.0184(19) 0.0169(19) 0.021(2) 0.0083(17) 0.0021(16) 0.0006(15)
C13 0.0212(19) 0.0122(18) 0.014(2) 0.0055(16) 0.0014(15) 0.0001(15)
C14 0.025(2) 0.022(2) 0.021(2) 0.0048(18) 0.0006(17) -0.0036(17)
C15 0.032(2) 0.029(2) 0.019(2) 0.0001(19) -0.0067(18) -0.0045(18)
C16 0.035(2) 0.037(3) 0.011(2) 0.0019(19) 0.0027(18) 0.001(2)
C17 0.024(2) 0.025(2) 0.018(2) 0.0054(18) 0.0057(17) 0.0022(17)
C18 0.0206(19) 0.0139(18) 0.015(2) 0.0041(16) -0.0008(15) 0.0009(15)
C19 0.0181(19) 0.0108(17) 0.018(2) 0.0050(16) 0.0029(15) 0.0031(14)
C20 0.0129(17) 0.0142(17) 0.014(2) 0.0043(15) 0.0005(14) 0.0034(14)
C21 0.0118(17) 0.0127(17) 0.016(2) 0.0052(15) 0.0000(14) -0.0013(14)
C22 0.022(2) 0.0141(19) 0.026(2) 0.0071(17) 0.0063(17) 0.0046(15)
C23 0.0161(19) 0.022(2) 0.024(2) 0.0087(18) 0.0099(16) 0.0049(15)
C24 0.0126(18) 0.0180(19) 0.0121(19) 0.0050(16) 0.0026(14) -0.0044(14)
C25 0.0195(19) 0.0124(18) 0.022(2) 0.0048(16) 0.0039(16) 0.0002(15)
C26 0.0138(18) 0.0168(19) 0.020(2) 0.0001(16) 0.0048(15) 0.0007(15)

_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 C1 1.901(3) . ?
Br2 C24 1.902(3) . ?
O1 C19 1.211(4) . ?
O2 C12 1.220(4) . ?
C1 C6 1.374(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 C7 1.494(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 C20 1.407(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(5) . ?
C10 C21 1.496(5) . ?
C11 C20 1.411(5) . ?
C11 C12 1.497(5) . ?
C12 C13 1.474(5) . ?
C13 C18 1.392(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.495(5) . ?
C19 C20 1.499(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 H26 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
C6 C1 C2 121.0(3) . . ?
C6 C1 Br1 119.2(3) . . ?
C2 C1 Br1 119.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C7 120.3(3) . . ?
C3 C4 C7 120.5(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C20 118.4(3) . . ?
C8 C7 C4 117.5(3) . . ?
C20 C7 C4 124.1(3) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 C21 118.1(3) . . ?
C11 C10 C21 123.4(3) . . ?
C10 C11 C20 120.4(3) . . ?
C10 C11 C12 119.7(3) . . ?
C20 C11 C12 119.6(3) . . ?
O2 C12 C13 120.9(4) . . ?
O2 C12 C11 120.6(4) . . ?
C13 C12 C11 118.4(3) . . ?
C18 C13 C14 119.3(4) . . ?
C18 C13 C12 121.4(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.3(4) . . ?
C13 C18 C19 120.4(3) . . ?
C17 C18 C19 119.3(3) . . ?
O1 C19 C18 120.2(4) . . ?
O1 C19 C20 121.5(3) . . ?
C18 C19 C20 118.3(3) . . ?
C7 C20 C11 119.9(3) . . ?
C7 C20 C19 120.8(3) . . ?
C11 C20 C19 119.0(3) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C10 120.4(3) . . ?
C22 C21 C10 121.0(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 Br2 119.3(3) . . ?
C25 C24 Br2 119.5(3) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(6) . . . . ?
Br1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C7 176.7(4) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C7 C4 C5 C6 -177.2(3) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
Br1 C1 C6 C5 178.9(3) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C5 C4 C7 C8 57.2(5) . . . . ?
C3 C4 C7 C8 -118.2(4) . . . . ?
C5 C4 C7 C20 -125.3(4) . . . . ?
C3 C4 C7 C20 59.4(5) . . . . ?
C20 C7 C8 C9 2.3(5) . . . . ?
C4 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 -3.9(5) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C8 C9 C10 C21 176.6(3) . . . . ?
C9 C10 C11 C20 6.9(5) . . . . ?
C21 C10 C11 C20 -170.3(3) . . . . ?
C9 C10 C11 C12 -166.9(3) . . . . ?
C21 C10 C11 C12 15.9(5) . . . . ?
C10 C11 C12 O2 11.3(5) . . . . ?
C20 C11 C12 O2 -162.6(3) . . . . ?
C10 C11 C12 C13 -171.4(3) . . . . ?
C20 C11 C12 C13 14.7(5) . . . . ?
O2 C12 C13 C18 174.4(4) . . . . ?
C11 C12 C13 C18 -2.9(5) . . . . ?
O2 C12 C13 C14 -6.5(6) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
C12 C13 C18 C17 177.8(4) . . . . ?
C14 C13 C18 C19 179.0(3) . . . . ?
C12 C13 C18 C19 -1.9(5) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C16 C17 C18 C19 -179.7(4) . . . . ?
C13 C18 C19 O1 173.0(3) . . . . ?
C17 C18 C19 O1 -6.7(6) . . . . ?
C13 C18 C19 C20 -4.4(5) . . . . ?
C17 C18 C19 C20 175.9(3) . . . . ?
C8 C7 C20 C11 3.9(5) . . . . ?
C4 C7 C20 C11 -173.6(3) . . . . ?
C8 C7 C20 C19 -169.6(3) . . . . ?
C4 C7 C20 C19 12.9(5) . . . . ?
C10 C11 C20 C7 -8.6(5) . . . . ?
C12 C11 C20 C7 165.3(3) . . . . ?
C10 C11 C20 C19 165.1(3) . . . . ?
C12 C11 C20 C19 -21.1(5) . . . . ?
O1 C19 C20 C7 12.2(5) . . . . ?
C18 C19 C20 C7 -170.4(3) . . . . ?
O1 C19 C20 C11 -161.3(3) . . . . ?
C18 C19 C20 C11 16.1(5) . . . . ?
C9 C10 C21 C26 -107.7(4) . . . . ?
C11 C10 C21 C26 69.5(5) . . . . ?
C9 C10 C21 C22 68.6(5) . . . . ?
C11 C10 C21 C22 -114.2(4) . . . . ?
C26 C21 C22 C23 -1.9(6) . . . . ?
C10 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C22 C23 C24 Br2 178.9(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
Br2 C24 C25 C26 -179.6(3) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C10 C21 C26 C25 177.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.108