# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_qty-1
_database_code_depnum_ccdc_archive 'CCDC 905274'
#TrackingRef 'LWW-1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 Br N2 O3'
_chemical_formula_sum            'C28 H21 Br N2 O3'
_chemical_formula_weight         513.38

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'
N N 0.0061 0.0033 '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           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.098(3)
_cell_length_b                   15.524(6)
_cell_length_c                   17.674(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2496.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14591
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.42

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_T_max  0.6830
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22577
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5671
_reflns_number_gt                3585
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0531P)^2^+0.0090P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(9)
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
O2 O 0.8550(3) -0.14550(16) 0.17191(15) 0.0870(8) Uani 1 1 d . . .
Br1 Br 1.57094(4) 0.22561(3) 0.00049(2) 0.09007(17) Uani 1 1 d . . .
C1 C 0.5443(3) 0.0536(3) 0.3609(2) 0.0765(11) Uani 1 1 d . . .
H1 H 0.5106 0.0832 0.3185 0.092 Uiso 1 1 calc R . .
C2 C 0.4503(4) 0.0385(4) 0.4216(3) 0.1072(17) Uani 1 1 d . . .
H2 H 0.3536 0.0578 0.4191 0.129 Uiso 1 1 calc R . .
C3 C 0.4974(5) -0.0041(3) 0.4849(3) 0.0979(14) Uani 1 1 d . . .
H3 H 0.4341 -0.0127 0.5256 0.117 Uiso 1 1 calc R . .
C4 C 0.6388(4) -0.0338(3) 0.4876(2) 0.0802(11) Uani 1 1 d . . .
H4 H 0.6715 -0.0631 0.5304 0.096 Uiso 1 1 calc R . .
C5 C 0.7334(4) -0.0209(2) 0.42770(19) 0.0646(9) Uani 1 1 d . . .
H5 H 0.8284 -0.0427 0.4303 0.077 Uiso 1 1 calc R . .
C6 C 0.6896(3) 0.0240(2) 0.36364(17) 0.0530(7) Uani 1 1 d . . .
C7 C 0.7928(3) 0.04195(19) 0.29768(17) 0.0476(7) Uani 1 1 d . . .
H7 H 0.7290 0.0624 0.2568 0.057 Uiso 1 1 calc R . .
C8 C 0.9016(3) 0.11864(19) 0.31374(15) 0.0495(7) Uani 1 1 d . . .
C9 C 0.8108(3) 0.2002(2) 0.3247(2) 0.0653(9) Uani 1 1 d . . .
C10 C 0.7688(5) 0.2304(3) 0.3955(3) 0.1024(15) Uani 1 1 d . . .
H10 H 0.8049 0.2042 0.4390 0.123 Uiso 1 1 calc R . .
C11 C 0.6748(8) 0.2981(5) 0.4011(5) 0.155(3) Uani 1 1 d . . .
H11 H 0.6469 0.3172 0.4489 0.186 Uiso 1 1 calc R . .
C12 C 0.6207(7) 0.3388(4) 0.3394(6) 0.148(3) Uani 1 1 d . . .
H12 H 0.5567 0.3851 0.3451 0.178 Uiso 1 1 calc R . .
C13 C 0.6613(4) 0.3112(3) 0.2665(4) 0.1107(19) Uani 1 1 d . . .
H13 H 0.6239 0.3383 0.2237 0.133 Uiso 1 1 calc R . .
C14 C 0.7601(3) 0.2413(2) 0.2598(2) 0.0724(10) Uani 1 1 d . . .
C15 C 0.8167(3) 0.2146(2) 0.1871(2) 0.0660(9) Uani 1 1 d . . .
H15 H 0.7692 0.2318 0.1430 0.079 Uiso 1 1 calc R . .
C16 C 0.9361(3) 0.1657(2) 0.18279(16) 0.0550(7) Uani 1 1 d . . .
H16 H 0.9775 0.1539 0.1358 0.066 Uiso 1 1 calc R . .
C17 C 0.9870(4) 0.1023(3) 0.38408(17) 0.0671(9) Uani 1 1 d . . .
C18 C 0.8651(3) -0.0390(2) 0.26681(18) 0.0533(7) Uani 1 1 d . . .
C19 C 0.7962(4) -0.0715(2) 0.19582(18) 0.0605(8) Uani 1 1 d . . .
C20 C 0.9784(4) -0.0797(2) 0.2959(2) 0.0734(10) Uani 1 1 d . . .
H20A H 1.0153 -0.1286 0.2721 0.088 Uiso 1 1 calc R . .
H20B H 1.0217 -0.0597 0.3401 0.088 Uiso 1 1 calc R . .
C21 C 0.7969(7) -0.1817(3) 0.1029(3) 0.1204(19) Uani 1 1 d . . .
H21A H 0.6988 -0.2022 0.1117 0.181 Uiso 1 1 calc R . .
H21B H 0.8580 -0.2287 0.0869 0.181 Uiso 1 1 calc R . .
H21C H 0.7953 -0.1382 0.0643 0.181 Uiso 1 1 calc R . .
C22 C 1.1464(3) 0.1043(2) 0.2477(2) 0.0638(9) Uani 1 1 d . . .
C23 C 1.2413(3) 0.1360(2) 0.18545(17) 0.0555(8) Uani 1 1 d . . .
C24 C 1.3224(4) 0.0769(3) 0.1444(3) 0.0900(13) Uani 1 1 d . . .
H24 H 1.3107 0.0185 0.1545 0.108 Uiso 1 1 calc R . .
C25 C 1.4196(5) 0.1020(3) 0.0893(2) 0.0942(13) Uani 1 1 d . . .
H25 H 1.4711 0.0616 0.0609 0.113 Uiso 1 1 calc R . .
C26 C 1.4386(3) 0.1891(2) 0.07715(17) 0.0637(8) Uani 1 1 d . . .
C27 C 1.3622(3) 0.2494(2) 0.11715(17) 0.0586(8) Uani 1 1 d . . .
H27 H 1.3765 0.3078 0.1080 0.070 Uiso 1 1 calc R . .
C28 C 1.2631(3) 0.2224(2) 0.17154(16) 0.0579(8) Uani 1 1 d . . .
H28 H 1.2106 0.2631 0.1991 0.070 Uiso 1 1 calc R . .
N1 N 1.0008(2) 0.13164(16) 0.24889(13) 0.0484(5) Uani 1 1 d . . .
N2 N 1.0358(4) 0.0934(3) 0.44317(18) 0.1014(13) Uani 1 1 d . . .
O1 O 0.6964(3) -0.03739(18) 0.16355(17) 0.0935(9) Uani 1 1 d . . .
O3 O 1.1959(3) 0.0583(2) 0.29747(17) 0.1062(11) Uani 1 1 d . . .

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
O2 0.120(2) 0.0666(17) 0.0746(17) -0.0200(14) -0.0061(14) 0.0266(15)
Br1 0.0821(2) 0.1197(4) 0.0684(2) 0.0286(2) 0.02801(19) 0.0187(2)
C1 0.0466(17) 0.111(3) 0.072(2) 0.013(2) -0.0002(15) 0.0050(19)
C2 0.050(2) 0.171(5) 0.101(3) 0.026(3) 0.015(2) 0.006(3)
C3 0.079(2) 0.134(4) 0.081(3) 0.011(3) 0.026(2) -0.018(3)
C4 0.083(2) 0.093(3) 0.064(2) 0.013(2) 0.0124(18) -0.019(2)
C5 0.0590(17) 0.071(2) 0.064(2) 0.0111(17) -0.0013(15) -0.0057(17)
C6 0.0482(15) 0.054(2) 0.0563(17) -0.0018(15) -0.0020(13) -0.0097(14)
C7 0.0477(15) 0.0431(17) 0.0521(16) -0.0005(13) -0.0019(12) 0.0015(13)
C8 0.0488(15) 0.0543(18) 0.0455(15) -0.0032(13) 0.0009(11) -0.0077(13)
C9 0.0584(17) 0.056(2) 0.081(2) -0.0186(19) 0.0171(16) -0.0124(15)
C10 0.110(3) 0.089(3) 0.108(3) -0.038(3) 0.050(3) -0.026(3)
C11 0.146(6) 0.089(5) 0.231(9) -0.075(5) 0.108(6) -0.023(4)
C12 0.089(4) 0.054(3) 0.301(11) -0.036(5) 0.081(5) -0.002(3)
C13 0.060(2) 0.055(3) 0.218(6) 0.006(3) 0.022(3) 0.003(2)
C14 0.0491(16) 0.045(2) 0.123(3) -0.004(2) 0.0089(19) -0.0020(15)
C15 0.0536(16) 0.059(2) 0.085(2) 0.0209(19) -0.0176(15) -0.0077(15)
C16 0.0569(17) 0.0602(19) 0.0481(16) 0.0075(14) -0.0059(13) -0.0053(16)
C17 0.0674(19) 0.088(3) 0.0456(19) 0.0023(16) -0.0031(14) -0.0303(18)
C18 0.0533(16) 0.0507(19) 0.0559(18) 0.0045(14) 0.0026(13) 0.0010(15)
C19 0.074(2) 0.051(2) 0.0562(19) -0.0031(15) -0.0011(16) 0.0032(17)
C20 0.069(2) 0.064(2) 0.087(3) -0.0030(19) -0.0091(18) 0.0096(17)
C21 0.177(5) 0.087(3) 0.097(3) -0.043(3) -0.013(3) 0.032(3)
C22 0.0508(17) 0.077(2) 0.064(2) 0.0138(19) 0.0025(14) 0.0036(17)
C23 0.0513(16) 0.059(2) 0.0565(18) 0.0072(15) 0.0041(13) 0.0089(14)
C24 0.105(3) 0.055(2) 0.110(3) 0.013(2) 0.043(2) 0.016(2)
C25 0.105(3) 0.069(3) 0.108(3) 0.002(2) 0.055(3) 0.029(2)
C26 0.0552(16) 0.079(2) 0.0572(18) 0.0080(16) 0.0108(14) 0.0166(17)
C27 0.0618(16) 0.053(2) 0.0611(19) 0.0071(14) 0.0027(14) -0.0017(16)
C28 0.0570(16) 0.063(2) 0.0542(17) -0.0034(16) 0.0071(13) 0.0114(16)
N1 0.0473(11) 0.0570(15) 0.0409(12) 0.0021(11) 0.0000(9) 0.0034(11)
N2 0.103(2) 0.145(3) 0.0560(18) 0.011(2) -0.0201(17) -0.051(2)
O1 0.113(2) 0.0784(19) 0.0893(19) -0.0290(16) -0.0371(17) 0.0256(16)
O3 0.0579(13) 0.164(3) 0.097(2) 0.074(2) 0.0078(14) 0.0196(17)

_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
O2 C19 1.336(4) . ?
O2 C21 1.443(5) . ?
Br1 C26 1.899(3) . ?
C1 C2 1.393(5) . ?
C1 C6 1.400(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(4) . ?
C7 C18 1.520(4) . ?
C7 C8 1.574(4) . ?
C7 H7 0.9800 . ?
C8 N1 1.473(3) . ?
C8 C17 1.488(4) . ?
C8 C9 1.524(5) . ?
C9 C10 1.390(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.359(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.445(5) . ?
C15 C16 1.327(4) . ?
C15 H15 0.9300 . ?
C16 N1 1.411(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.143(4) . ?
C18 C20 1.314(4) . ?
C18 C19 1.490(4) . ?
C19 O1 1.196(4) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O3 1.219(4) . ?
C22 N1 1.392(4) . ?
C22 C23 1.483(4) . ?
C23 C28 1.378(4) . ?
C23 C24 1.383(5) . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(4) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9300 . ?
C28 H28 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
C19 O2 C21 117.1(3) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 122.6(3) . . ?
C1 C6 C7 119.7(3) . . ?
C18 C7 C6 113.0(2) . . ?
C18 C7 C8 114.7(2) . . ?
C6 C7 C8 112.8(2) . . ?
C18 C7 H7 105.1 . . ?
C6 C7 H7 105.1 . . ?
C8 C7 H7 105.1 . . ?
N1 C8 C17 110.7(2) . . ?
N1 C8 C9 108.5(2) . . ?
C17 C8 C9 108.6(3) . . ?
N1 C8 C7 110.4(2) . . ?
C17 C8 C7 110.5(3) . . ?
C9 C8 C7 108.1(2) . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 C8 122.9(4) . . ?
C14 C9 C8 117.2(3) . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 122.1(7) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 119.6(4) . . ?
C9 C14 C15 118.9(3) . . ?
C13 C14 C15 121.5(4) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 N1 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
N1 C16 H16 119.7 . . ?
N2 C17 C8 170.7(4) . . ?
C20 C18 C19 119.7(3) . . ?
C20 C18 C7 126.7(3) . . ?
C19 C18 C7 113.6(3) . . ?
O1 C19 O2 122.3(3) . . ?
O1 C19 C18 124.8(3) . . ?
O2 C19 C18 112.9(3) . . ?
C18 C20 H20A 120.0 . . ?
C18 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 N1 121.3(3) . . ?
O3 C22 C23 121.0(3) . . ?
N1 C22 C23 117.6(3) . . ?
C28 C23 C24 118.4(3) . . ?
C28 C23 C22 122.7(3) . . ?
C24 C23 C22 118.6(3) . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 Br1 119.2(3) . . ?
C25 C26 Br1 118.9(3) . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.9(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C22 N1 C16 119.9(3) . . ?
C22 N1 C8 123.6(2) . . ?
C16 N1 C8 116.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.041