# Supplementary Material (ESI) for Chemical Science
# This journal is (c) The Royal Society of Chemistry 2010

data_publication_text
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    2010
_journal_volume                  1
_journal_page_first              0
_publ_contact_author_name        'Zhang-Jie Shi'
_publ_contact_author_address     
'College of Chemistry, Peking University,Beijing 100871,China'
_publ_contact_author_email       'zshi@pku.edu.cn, whwang@pku.edu.cn'
loop_
_publ_author_name
_publ_author_address
'Bi-Jie Li.' 'College of Chemistry, Peking University,Beijing 100871,China'
'Zhang-Jie Shi.' 'College of Chemistry, Peking University,Beijing 100871,China'

data_SW040-LBJ
_database_code_depnum_ccdc_archive 'CCDC 773152'
#TrackingRef 'SW040-LBJ.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 Br N O2'
_chemical_formula_sum            'C25 H18 Br N O2'
_chemical_formula_weight         444.31

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.1156(12)
_cell_length_b                   21.353(4)
_cell_length_c                   15.092(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.378(3)
_cell_angle_gamma                90.00
_cell_volume                     1962.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    581
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.8162
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17238
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4477
_reflns_number_gt                4106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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^)+(0.0312P)^2^+2.0904P] 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         4477
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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 0.08612(6) 0.537626(16) 0.85082(2) 0.03981(12) Uani 1 1 d . . .
O1 O -0.2765(3) 0.83698(9) 0.84354(14) 0.0288(5) Uani 1 1 d . . .
O2 O -0.6066(4) 0.79242(10) 0.80472(16) 0.0366(5) Uani 1 1 d . . .
N1 N 0.1674(4) 0.98034(13) 0.88777(19) 0.0331(6) Uani 1 1 d . . .
C1 C -0.2005(5) 1.11994(14) 0.9071(2) 0.0297(7) Uani 1 1 d . . .
C2 C -0.3882(5) 1.13280(16) 0.9498(2) 0.0338(7) Uani 1 1 d . . .
H2A H -0.4666 1.0996 0.9743 0.041 Uiso 1 1 calc R . .
C3 C -0.4608(6) 1.19430(17) 0.9567(2) 0.0432(9) Uani 1 1 d . . .
H3A H -0.5901 1.2023 0.9851 0.052 Uiso 1 1 calc R . .
C4 C -0.3492(7) 1.24377(18) 0.9231(3) 0.0488(10) Uani 1 1 d . . .
H4A H -0.4007 1.2855 0.9277 0.059 Uiso 1 1 calc R . .
C5 C -0.1570(7) 1.23085(17) 0.8819(3) 0.0463(9) Uani 1 1 d . . .
H5A H -0.0761 1.2642 0.8592 0.056 Uiso 1 1 calc R . .
C6 C -0.0851(6) 1.16975(16) 0.8743(2) 0.0366(7) Uani 1 1 d . . .
H6A H 0.0448 1.1617 0.8462 0.044 Uiso 1 1 calc R . .
C7 C -0.1310(5) 1.05430(14) 0.89422(19) 0.0271(6) Uani 1 1 d . . .
C8 C 0.0906(5) 1.03781(15) 0.9009(2) 0.0318(7) Uani 1 1 d . . .
H8A H 0.1950 1.0699 0.9160 0.038 Uiso 1 1 calc R . .
C9 C 0.0185(5) 0.93572(15) 0.8650(2) 0.0297(7) Uani 1 1 d . . .
H9A H 0.0693 0.8945 0.8553 0.036 Uiso 1 1 calc R . .
C10 C -0.2067(5) 0.94674(14) 0.85504(19) 0.0244(6) Uani 1 1 d . . .
C11 C -0.2803(5) 1.00642(14) 0.87105(19) 0.0266(6) Uani 1 1 d . . .
H11A H -0.4335 1.0149 0.8663 0.032 Uiso 1 1 calc R . .
C12 C -0.3689(5) 0.89780(13) 0.8178(2) 0.0258(6) Uani 1 1 d . . .
H12A H -0.5127 0.9036 0.8433 0.031 Uiso 1 1 calc R . .
C13 C -0.4012(5) 0.90183(14) 0.7169(2) 0.0266(6) Uani 1 1 d . . .
C14 C -0.2363(5) 0.88141(15) 0.6660(2) 0.0332(7) Uani 1 1 d . . .
H14A H -0.1055 0.8635 0.6942 0.040 Uiso 1 1 calc R . .
C15 C -0.2638(6) 0.88725(16) 0.5740(2) 0.0395(8) Uani 1 1 d . . .
H15A H -0.1522 0.8728 0.5393 0.047 Uiso 1 1 calc R . .
C16 C -0.4522(6) 0.91386(16) 0.5328(2) 0.0390(8) Uani 1 1 d . . .
H16A H -0.4693 0.9182 0.4699 0.047 Uiso 1 1 calc R . .
C17 C -0.6160(6) 0.93413(16) 0.5830(2) 0.0385(8) Uani 1 1 d . . .
H17A H -0.7461 0.9522 0.5546 0.046 Uiso 1 1 calc R . .
C18 C -0.5911(5) 0.92815(15) 0.6749(2) 0.0325(7) Uani 1 1 d . . .
H18A H -0.7042 0.9421 0.7092 0.039 Uiso 1 1 calc R . .
C19 C -0.4124(5) 0.78743(15) 0.8254(2) 0.0296(7) Uani 1 1 d . . .
C20 C -0.2898(5) 0.72736(14) 0.8346(2) 0.0287(6) Uani 1 1 d . . .
C21 C -0.0728(5) 0.72463(15) 0.8728(2) 0.0334(7) Uani 1 1 d . . .
H21A H -0.0011 0.7617 0.8949 0.040 Uiso 1 1 calc R . .
C22 C 0.0376(5) 0.66808(15) 0.8783(2) 0.0339(7) Uani 1 1 d . . .
H22A H 0.1844 0.6659 0.9050 0.041 Uiso 1 1 calc R . .
C23 C -0.0681(5) 0.61471(15) 0.8447(2) 0.0304(7) Uani 1 1 d . . .
C24 C -0.2837(5) 0.61645(15) 0.8059(2) 0.0326(7) Uani 1 1 d . . .
H24A H -0.3538 0.5794 0.7830 0.039 Uiso 1 1 calc R . .
C25 C -0.3939(5) 0.67283(15) 0.8015(2) 0.0312(7) Uani 1 1 d . . .
H25A H -0.5415 0.6746 0.7757 0.037 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 0.0443(2) 0.0326(2) 0.0415(2) -0.00336(15) -0.00114(15) 0.00685(14)
O1 0.0260(11) 0.0253(11) 0.0346(12) 0.0030(9) 0.0005(9) -0.0009(8)
O2 0.0267(12) 0.0335(13) 0.0493(14) 0.0015(11) 0.0013(10) -0.0017(9)
N1 0.0226(13) 0.0359(15) 0.0406(15) -0.0075(12) 0.0023(11) 0.0010(11)
C1 0.0292(16) 0.0293(16) 0.0294(16) -0.0057(13) -0.0032(12) 0.0005(12)
C2 0.0316(17) 0.0364(18) 0.0330(17) -0.0070(14) 0.0011(13) 0.0024(13)
C3 0.040(2) 0.049(2) 0.0389(19) -0.0132(17) -0.0037(15) 0.0116(17)
C4 0.060(3) 0.037(2) 0.045(2) -0.0048(17) -0.0132(18) 0.0022(18)
C5 0.059(2) 0.0327(19) 0.046(2) -0.0019(16) 0.0000(18) -0.0055(17)
C6 0.0379(18) 0.0343(18) 0.0374(18) -0.0031(14) 0.0031(14) -0.0048(14)
C7 0.0271(15) 0.0291(16) 0.0252(15) -0.0028(12) 0.0031(12) -0.0003(12)
C8 0.0263(16) 0.0327(17) 0.0359(17) -0.0030(14) 0.0007(12) -0.0045(13)
C9 0.0277(15) 0.0288(16) 0.0325(16) -0.0019(13) 0.0024(12) 0.0035(12)
C10 0.0230(14) 0.0283(15) 0.0220(14) -0.0003(11) 0.0034(11) -0.0009(11)
C11 0.0219(14) 0.0305(16) 0.0274(15) 0.0001(12) 0.0027(11) 0.0021(12)
C12 0.0237(14) 0.0251(15) 0.0285(15) -0.0003(12) 0.0019(11) 0.0015(11)
C13 0.0290(15) 0.0227(15) 0.0284(15) -0.0028(12) 0.0046(12) -0.0036(11)
C14 0.0329(17) 0.0336(18) 0.0335(17) -0.0042(14) 0.0049(13) 0.0010(13)
C15 0.045(2) 0.0391(19) 0.0357(18) -0.0074(15) 0.0139(15) -0.0064(16)
C16 0.055(2) 0.0349(19) 0.0272(17) -0.0007(14) 0.0051(15) -0.0071(16)
C17 0.045(2) 0.0383(19) 0.0314(17) 0.0024(15) -0.0018(14) 0.0022(15)
C18 0.0319(17) 0.0330(18) 0.0326(17) -0.0007(14) 0.0037(13) 0.0044(13)
C19 0.0310(16) 0.0289(16) 0.0294(16) 0.0013(13) 0.0054(12) -0.0048(12)
C20 0.0289(15) 0.0267(16) 0.0311(16) 0.0036(13) 0.0069(12) -0.0015(12)
C21 0.0349(17) 0.0291(17) 0.0359(18) -0.0011(14) 0.0011(14) -0.0044(13)
C22 0.0316(17) 0.0354(18) 0.0340(17) 0.0028(14) -0.0003(13) 0.0002(13)
C23 0.0336(17) 0.0312(17) 0.0268(16) 0.0013(13) 0.0052(12) 0.0028(13)
C24 0.0368(17) 0.0290(17) 0.0318(17) -0.0026(13) 0.0028(13) -0.0037(13)
C25 0.0277(16) 0.0340(17) 0.0317(16) 0.0035(13) 0.0012(12) -0.0040(13)

_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 C23 1.895(3) . ?
O1 C19 1.357(4) . ?
O1 C12 1.454(3) . ?
O2 C19 1.204(4) . ?
N1 C8 1.335(4) . ?
N1 C9 1.340(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.395(4) . ?
C1 C7 1.483(4) . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C11 1.393(4) . ?
C7 C8 1.395(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 C12 1.512(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.520(4) . ?
C12 H12A 1.0000 . ?
C13 C18 1.389(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.486(4) . ?
C20 C25 1.397(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(4) . ?
C24 C25 1.378(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 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
C19 O1 C12 115.3(2) . . ?
C8 N1 C9 116.9(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 120.9(3) . . ?
C2 C1 C7 120.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C11 C7 C8 116.3(3) . . ?
C11 C7 C1 122.5(3) . . ?
C8 C7 C1 121.2(3) . . ?
N1 C8 C7 125.0(3) . . ?
N1 C8 H8A 117.5 . . ?
C7 C8 H8A 117.5 . . ?
N1 C9 C10 123.3(3) . . ?
N1 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C12 119.3(3) . . ?
C9 C10 C12 122.1(3) . . ?
C10 C11 C7 120.3(3) . . ?
C10 C11 H11A 119.9 . . ?
C7 C11 H11A 119.9 . . ?
O1 C12 C10 107.1(2) . . ?
O1 C12 C13 109.2(2) . . ?
C10 C12 C13 110.6(2) . . ?
O1 C12 H12A 110.0 . . ?
C10 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C18 C13 C14 119.5(3) . . ?
C18 C13 C12 120.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
O2 C19 O1 123.6(3) . . ?
O2 C19 C20 125.3(3) . . ?
O1 C19 C20 111.1(3) . . ?
C25 C20 C21 119.7(3) . . ?
C25 C20 C19 118.5(3) . . ?
C21 C20 C19 121.7(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 Br1 119.0(2) . . ?
C24 C23 Br1 119.4(2) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?

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 1.9(5) . . . . ?
C7 C1 C2 C3 -175.8(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C7 C1 C6 C5 176.3(3) . . . . ?
C6 C1 C7 C11 -137.9(3) . . . . ?
C2 C1 C7 C11 39.8(4) . . . . ?
C6 C1 C7 C8 39.2(4) . . . . ?
C2 C1 C7 C8 -143.1(3) . . . . ?
C9 N1 C8 C7 1.1(5) . . . . ?
C11 C7 C8 N1 -0.7(5) . . . . ?
C1 C7 C8 N1 -178.0(3) . . . . ?
C8 N1 C9 C10 -0.1(5) . . . . ?
N1 C9 C10 C11 -1.3(5) . . . . ?
N1 C9 C10 C12 171.8(3) . . . . ?
C9 C10 C11 C7 1.7(4) . . . . ?
C12 C10 C11 C7 -171.6(3) . . . . ?
C8 C7 C11 C10 -0.8(4) . . . . ?
C1 C7 C11 C10 176.5(3) . . . . ?
C19 O1 C12 C10 172.1(2) . . . . ?
C19 O1 C12 C13 -68.1(3) . . . . ?
C11 C10 C12 O1 -155.6(3) . . . . ?
C9 C10 C12 O1 31.4(4) . . . . ?
C11 C10 C12 C13 85.6(3) . . . . ?
C9 C10 C12 C13 -87.5(3) . . . . ?
O1 C12 C13 C18 137.9(3) . . . . ?
C10 C12 C13 C18 -104.6(3) . . . . ?
O1 C12 C13 C14 -44.7(4) . . . . ?
C10 C12 C13 C14 72.8(3) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C12 C13 C18 C17 177.3(3) . . . . ?
C12 O1 C19 O2 -13.0(4) . . . . ?
C12 O1 C19 C20 167.0(2) . . . . ?
O2 C19 C20 C25 12.7(5) . . . . ?
O1 C19 C20 C25 -167.3(3) . . . . ?
O2 C19 C20 C21 -169.3(3) . . . . ?
O1 C19 C20 C21 10.7(4) . . . . ?
C25 C20 C21 C22 -0.5(5) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C21 C22 C23 Br1 179.0(2) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
Br1 C23 C24 C25 -179.7(2) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
C19 C20 C25 C24 177.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.068