# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers
# This journal is © The Partner Organisations 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 Br2 N O4'
_chemical_formula_weight         561.26

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8858(3)
_cell_length_b                   9.0384(4)
_cell_length_c                   23.4473(11)
_cell_angle_alpha                91.943(2)
_cell_angle_beta                 92.4040(10)
_cell_angle_gamma                99.656(2)
_cell_volume                     1227.54(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2762
_exptl_absorpt_correction_T_max  0.3351
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            14262
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4285
_reflns_number_gt                3137
_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^)+(0.0610P)^2^+1.5284P] 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         4285
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.36323(12) 0.15479(7) 0.45450(2) 0.1013(3) Uani 1 1 d . . .
Br2 Br 0.39058(16) 0.72583(10) 1.00486(3) 0.1371(4) Uani 1 1 d . . .
O1 O 0.1779(5) 0.1109(4) 0.82843(14) 0.0777(9) Uani 1 1 d . . .
O2 O 0.5536(6) 0.2031(4) 0.83323(16) 0.0903(11) Uani 1 1 d . . .
O3 O 0.5044(4) 0.3515(3) 0.73553(11) 0.0530(6) Uani 1 1 d . . .
O4 O -0.1222(5) 1.0055(3) 0.66781(14) 0.0744(9) Uani 1 1 d . . .
N1 N 0.2126(5) 0.4833(3) 0.71977(12) 0.0489(7) Uani 1 1 d . . .
C1 C -0.0452(6) 0.8769(4) 0.68418(17) 0.0525(9) Uani 1 1 d . . .
C2 C 0.1174(7) 0.8294(4) 0.65088(18) 0.0587(10) Uani 1 1 d . . .
H2A H 0.1692 0.8847 0.6198 0.070 Uiso 1 1 calc R . .
C3 C 0.2051(7) 0.7009(4) 0.66279(16) 0.0539(9) Uani 1 1 d . . .
H3A H 0.3151 0.6707 0.6397 0.065 Uiso 1 1 calc R . .
C4 C 0.1308(6) 0.6164(4) 0.70890(14) 0.0430(8) Uani 1 1 d . . .
C5 C -0.0330(6) 0.6661(4) 0.74229(16) 0.0484(8) Uani 1 1 d . . .
H5A H -0.0851 0.6116 0.7735 0.058 Uiso 1 1 calc R . .
C6 C -0.1202(6) 0.7952(4) 0.73002(16) 0.0504(9) Uani 1 1 d . . .
H6A H -0.2298 0.8266 0.7529 0.060 Uiso 1 1 calc R . .
C7 C 0.3188(9) 0.6250(6) 0.9321(2) 0.0786(13) Uani 1 1 d . . .
C8 C 0.4741(8) 0.6459(5) 0.8907(2) 0.0776(13) Uani 1 1 d . . .
H8A H 0.6155 0.7084 0.8979 0.093 Uiso 1 1 calc R . .
C9 C 0.4214(7) 0.5742(5) 0.83801(19) 0.0656(11) Uani 1 1 d . . .
H9A H 0.5266 0.5901 0.8094 0.079 Uiso 1 1 calc R . .
C10 C 0.2139(6) 0.4788(4) 0.82706(15) 0.0478(8) Uani 1 1 d . . .
C11 C 0.0603(8) 0.4607(5) 0.86966(18) 0.0685(11) Uani 1 1 d . . .
H11A H -0.0800 0.3966 0.8629 0.082 Uiso 1 1 calc R . .
C12 C 0.1075(9) 0.5344(6) 0.9219(2) 0.0853(15) Uani 1 1 d . . .
H12A H -0.0008 0.5234 0.9499 0.102 Uiso 1 1 calc R . .
C13 C 0.4036(6) 0.3863(4) 0.63632(15) 0.0459(8) Uani 1 1 d . . .
C14 C 0.5889(7) 0.4101(5) 0.60181(18) 0.0655(11) Uani 1 1 d . . .
H14A H 0.7235 0.4730 0.6152 0.079 Uiso 1 1 calc R . .
C15 C 0.5791(8) 0.3428(6) 0.54784(19) 0.0756(13) Uani 1 1 d . . .
H15A H 0.7056 0.3599 0.5250 0.091 Uiso 1 1 calc R . .
C16 C 0.3820(8) 0.2513(5) 0.52855(17) 0.0637(11) Uani 1 1 d . . .
C17 C 0.1939(8) 0.2269(5) 0.56102(18) 0.0679(11) Uani 1 1 d . . .
H17A H 0.0597 0.1645 0.5471 0.081 Uiso 1 1 calc R . .
C18 C 0.2042(7) 0.2952(5) 0.61445(17) 0.0596(10) Uani 1 1 d . . .
H18A H 0.0748 0.2800 0.6364 0.072 Uiso 1 1 calc R . .
C19 C 0.4268(6) 0.4534(4) 0.69647(15) 0.0474(8) Uani 1 1 d . . .
H19A H 0.5391 0.5468 0.6979 0.057 Uiso 1 1 calc R . .
C20 C 0.3028(6) 0.2725(4) 0.75856(16) 0.0509(9) Uani 1 1 d . . .
H20A H 0.2225 0.1982 0.7299 0.061 Uiso 1 1 calc R . .
C21 C 0.1543(6) 0.3955(4) 0.76947(15) 0.0462(8) Uani 1 1 d . . .
H21A H -0.0097 0.3510 0.7667 0.055 Uiso 1 1 calc R . .
C22 C 0.3667(8) 0.1936(4) 0.81077(18) 0.0606(10) Uani 1 1 d . . .
C23 C 0.1971(12) 0.0274(8) 0.8799(3) 0.114(2) Uani 1 1 d . . .
H23A H 0.2653 -0.0606 0.8710 0.137 Uiso 1 1 calc R . .
H23B H 0.2986 0.0898 0.9081 0.137 Uiso 1 1 calc R . .
C24 C -0.0111(15) -0.0161(11) 0.9022(4) 0.167(4) Uani 1 1 d . . .
H24A H 0.0079 -0.0714 0.9358 0.251 Uiso 1 1 calc R . .
H24B H -0.1115 -0.0787 0.8745 0.251 Uiso 1 1 calc R . .
H24C H -0.0772 0.0709 0.9120 0.251 Uiso 1 1 calc R . .
C25 C -0.2987(9) 1.0531(5) 0.6988(3) 0.0865(15) Uani 1 1 d . . .
H25A H -0.3369 1.1431 0.6832 0.130 Uiso 1 1 calc R . .
H25B H -0.2468 1.0728 0.7381 0.130 Uiso 1 1 calc R . .
H25C H -0.4327 0.9759 0.6963 0.130 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 0.1381(6) 0.1125(5) 0.0553(3) -0.0165(3) 0.0062(3) 0.0305(4)
Br2 0.1618(7) 0.1603(7) 0.0739(4) -0.0446(4) -0.0194(4) -0.0008(5)
O1 0.073(2) 0.075(2) 0.082(2) 0.0315(17) -0.0134(16) 0.0016(16)
O2 0.067(2) 0.104(3) 0.099(3) 0.034(2) -0.0248(18) 0.0128(18)
O3 0.0486(15) 0.0550(15) 0.0592(15) 0.0028(12) -0.0019(12) 0.0209(12)
O4 0.085(2) 0.0481(16) 0.098(2) 0.0099(15) 0.0106(17) 0.0311(15)
N1 0.0533(18) 0.0482(17) 0.0500(17) 0.0048(13) 0.0081(14) 0.0201(14)
C1 0.052(2) 0.0390(19) 0.067(2) -0.0042(17) -0.0041(18) 0.0127(16)
C2 0.068(3) 0.050(2) 0.063(2) 0.0117(18) 0.012(2) 0.0177(19)
C3 0.055(2) 0.054(2) 0.057(2) 0.0015(17) 0.0089(18) 0.0198(18)
C4 0.0409(18) 0.0426(18) 0.0453(18) -0.0044(14) -0.0031(14) 0.0092(15)
C5 0.046(2) 0.050(2) 0.051(2) 0.0016(16) 0.0024(16) 0.0115(16)
C6 0.044(2) 0.050(2) 0.059(2) -0.0081(17) 0.0034(16) 0.0153(16)
C7 0.091(4) 0.087(3) 0.055(3) -0.010(2) -0.014(2) 0.011(3)
C8 0.063(3) 0.076(3) 0.085(3) -0.019(3) -0.009(2) -0.005(2)
C9 0.054(2) 0.069(3) 0.069(3) -0.012(2) 0.0076(19) -0.002(2)
C10 0.047(2) 0.0458(19) 0.051(2) 0.0027(15) -0.0019(16) 0.0103(16)
C11 0.062(3) 0.084(3) 0.053(2) 0.005(2) 0.0030(19) -0.007(2)
C12 0.088(4) 0.107(4) 0.053(3) 0.002(2) 0.011(2) -0.009(3)
C13 0.043(2) 0.0427(18) 0.054(2) 0.0010(15) 0.0022(16) 0.0149(15)
C14 0.051(2) 0.079(3) 0.066(3) -0.003(2) 0.006(2) 0.009(2)
C15 0.066(3) 0.099(4) 0.065(3) 0.001(3) 0.018(2) 0.019(3)
C16 0.078(3) 0.064(2) 0.052(2) -0.0030(19) 0.004(2) 0.020(2)
C17 0.071(3) 0.069(3) 0.059(2) -0.009(2) 0.000(2) 0.003(2)
C18 0.051(2) 0.066(2) 0.059(2) -0.0031(19) 0.0060(18) 0.0040(19)
C19 0.0429(19) 0.0435(19) 0.057(2) 0.0002(16) 0.0014(16) 0.0114(15)
C20 0.056(2) 0.0455(19) 0.051(2) -0.0006(16) -0.0090(17) 0.0119(17)
C21 0.0432(19) 0.0435(19) 0.051(2) -0.0011(15) -0.0015(15) 0.0080(15)
C22 0.065(3) 0.050(2) 0.067(3) 0.0026(19) -0.007(2) 0.015(2)
C23 0.112(5) 0.122(5) 0.104(4) 0.061(4) -0.015(4) 0.002(4)
C24 0.140(7) 0.222(10) 0.143(7) 0.110(7) 0.020(5) 0.018(6)
C25 0.077(3) 0.060(3) 0.131(5) 0.002(3) 0.008(3) 0.035(2)

_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 C16 1.907(4) . ?
Br2 C7 1.903(5) . ?
O1 C22 1.321(5) . ?
O1 C23 1.455(6) . ?
O2 C22 1.188(5) . ?
O3 C20 1.416(4) . ?
O3 C19 1.434(4) . ?
O4 C1 1.377(4) . ?
O4 C25 1.409(5) . ?
N1 C4 1.396(4) . ?
N1 C21 1.453(5) . ?
N1 C19 1.457(4) . ?
C1 C6 1.371(5) . ?
C1 C2 1.374(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(5) . ?
C5 C6 1.386(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.358(7) . ?
C7 C12 1.377(7) . ?
C8 C9 1.374(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.371(5) . ?
C10 C21 1.522(5) . ?
C11 C12 1.370(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(5) . ?
C13 C18 1.384(5) . ?
C13 C19 1.508(5) . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.362(6) . ?
C17 C18 1.372(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9800 . ?
C20 C22 1.503(5) . ?
C20 C21 1.546(5) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9800 . ?
C23 C24 1.355(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C22 O1 C23 118.1(4) . . ?
C20 O3 C19 105.9(2) . . ?
C1 O4 C25 117.7(4) . . ?
C4 N1 C21 123.4(3) . . ?
C4 N1 C19 121.0(3) . . ?
C21 N1 C19 111.5(3) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 O4 124.9(3) . . ?
C2 C1 O4 115.9(4) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 N1 120.8(3) . . ?
C5 C4 N1 121.5(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C12 120.9(4) . . ?
C8 C7 Br2 119.7(4) . . ?
C12 C7 Br2 119.3(4) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C21 120.2(3) . . ?
C9 C10 C21 121.6(3) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 H12A 120.7 . . ?
C7 C12 H12A 120.7 . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C19 119.8(3) . . ?
C18 C13 C19 122.5(3) . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 Br1 120.2(3) . . ?
C17 C16 Br1 118.5(3) . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
O3 C19 N1 103.6(3) . . ?
O3 C19 C13 110.7(3) . . ?
N1 C19 C13 115.1(3) . . ?
O3 C19 H19A 109.1 . . ?
N1 C19 H19A 109.1 . . ?
C13 C19 H19A 109.1 . . ?
O3 C20 C22 109.8(3) . . ?
O3 C20 C21 103.6(3) . . ?
C22 C20 C21 115.0(3) . . ?
O3 C20 H20A 109.4 . . ?
C22 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N1 C21 C10 115.6(3) . . ?
N1 C21 C20 98.4(3) . . ?
C10 C21 C20 112.7(3) . . ?
N1 C21 H21A 109.9 . . ?
C10 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
O2 C22 O1 124.8(4) . . ?
O2 C22 C20 126.7(4) . . ?
O1 C22 C20 108.4(4) . . ?
C24 C23 O1 111.7(5) . . ?
C24 C23 H23A 109.3 . . ?
O1 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
O1 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C25 O4 C1 C6 -3.0(6) . . . . ?
C25 O4 C1 C2 176.4(4) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
O4 C1 C2 C3 -179.2(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 N1 177.5(4) . . . . ?
C21 N1 C4 C3 175.5(3) . . . . ?
C19 N1 C4 C3 20.3(5) . . . . ?
C21 N1 C4 C5 -6.8(5) . . . . ?
C19 N1 C4 C5 -162.0(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
N1 C4 C5 C6 -177.5(3) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
O4 C1 C6 C5 179.2(4) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C12 C7 C8 C9 -0.8(8) . . . . ?
Br2 C7 C8 C9 -179.4(4) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C8 C9 C10 C21 -178.6(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C21 C10 C11 C12 -179.7(4) . . . . ?
C10 C11 C12 C7 -2.2(8) . . . . ?
C8 C7 C12 C11 2.5(8) . . . . ?
Br2 C7 C12 C11 -178.9(4) . . . . ?
C18 C13 C14 C15 -1.6(6) . . . . ?
C19 C13 C14 C15 175.8(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C14 C15 C16 Br1 -179.4(3) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
Br1 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C13 -1.2(7) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
C19 C13 C18 C17 -175.2(4) . . . . ?
C20 O3 C19 N1 28.3(3) . . . . ?
C20 O3 C19 C13 -95.6(3) . . . . ?
C4 N1 C19 O3 154.5(3) . . . . ?
C21 N1 C19 O3 -3.3(4) . . . . ?
C4 N1 C19 C13 -84.5(4) . . . . ?
C21 N1 C19 C13 117.6(3) . . . . ?
C14 C13 C19 O3 -90.1(4) . . . . ?
C18 C13 C19 O3 87.2(4) . . . . ?
C14 C13 C19 N1 152.9(3) . . . . ?
C18 C13 C19 N1 -29.8(5) . . . . ?
C19 O3 C20 C22 -165.0(3) . . . . ?
C19 O3 C20 C21 -41.7(3) . . . . ?
C4 N1 C21 C10 -57.1(4) . . . . ?
C19 N1 C21 C10 100.1(3) . . . . ?
C4 N1 C21 C20 -177.3(3) . . . . ?
C19 N1 C21 C20 -20.1(4) . . . . ?
C11 C10 C21 N1 136.9(4) . . . . ?
C9 C10 C21 N1 -42.9(5) . . . . ?
C11 C10 C21 C20 -111.0(4) . . . . ?
C9 C10 C21 C20 69.1(4) . . . . ?
O3 C20 C21 N1 36.8(3) . . . . ?
C22 C20 C21 N1 156.7(3) . . . . ?
O3 C20 C21 C10 -85.5(3) . . . . ?
C22 C20 C21 C10 34.4(4) . . . . ?
C23 O1 C22 O2 1.5(7) . . . . ?
C23 O1 C22 C20 -178.1(4) . . . . ?
O3 C20 C22 O2 5.6(6) . . . . ?
C21 C20 C22 O2 -110.7(5) . . . . ?
O3 C20 C22 O1 -174.8(3) . . . . ?
C21 C20 C22 O1 68.8(4) . . . . ?
C22 O1 C23 C24 162.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 970866'