# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  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            'C26 H23 Br2 N O6'
_chemical_formula_weight         605.27

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                   11.8142(7)
_cell_length_b                   14.0221(8)
_cell_length_c                   15.3593(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2544.4(3)
_cell_formula_units_Z            4
_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          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3443
_exptl_absorpt_correction_T_max  0.5943
_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_reflns_number            29563
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4478
_reflns_number_gt                3826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0286P)^2^+1.0440P] 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   0.008(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4478
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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 -0.08031(3) 1.14442(3) 1.47172(3) 0.07013(13) Uani 1 1 d . . .
Br2 Br 0.41588(5) 1.62464(3) 1.05269(4) 0.09583(18) Uani 1 1 d . . .
O1 O 0.7030(3) 0.9152(2) 1.1500(3) 0.1078(13) Uani 1 1 d . . .
O2 O 0.8301(3) 0.99429(19) 1.2232(2) 0.0887(10) Uani 1 1 d . . .
O3 O 0.52011(19) 1.1353(2) 0.95788(15) 0.0667(7) Uani 1 1 d . . .
O4 O 0.33125(17) 1.1356(2) 0.95566(13) 0.0562(6) Uani 1 1 d . . .
O5 O 0.51952(18) 1.16830(15) 1.13447(15) 0.0479(6) Uani 1 1 d . . .
O6 O 0.4908(2) 1.02443(17) 1.20878(15) 0.0561(6) Uani 1 1 d . . .
N1 N 0.3123(2) 1.18442(19) 1.22035(17) 0.0470(7) Uani 1 1 d . . .
H1A H 0.3688 1.2180 1.2379 0.056 Uiso 1 1 calc R . .
C1 C 0.3937(3) 0.9807(2) 1.1768(2) 0.0512(9) Uani 1 1 d . . .
C2 C 0.3826(4) 0.8838(3) 1.1886(2) 0.0639(10) Uani 1 1 d . . .
H2A H 0.4402 0.8490 1.2150 0.077 Uiso 1 1 calc R . .
C3 C 0.2853(4) 0.8391(3) 1.1606(3) 0.0728(12) Uani 1 1 d . . .
H3A H 0.2765 0.7739 1.1695 0.087 Uiso 1 1 calc R . .
C4 C 0.2024(4) 0.8892(3) 1.1204(3) 0.0683(11) Uani 1 1 d . . .
H4A H 0.1377 0.8582 1.1007 0.082 Uiso 1 1 calc R . .
C5 C 0.2141(3) 0.9864(3) 1.1087(2) 0.0568(9) Uani 1 1 d . . .
H5A H 0.1566 1.0204 1.0813 0.068 Uiso 1 1 calc R . .
C6 C 0.3103(3) 1.0342(2) 1.1372(2) 0.0459(8) Uani 1 1 d . . .
C7 C 0.3151(3) 1.1428(2) 1.13352(18) 0.0424(7) Uani 1 1 d . . .
H7A H 0.2473 1.1647 1.1026 0.051 Uiso 1 1 calc R . .
C8 C 0.4184(3) 1.1853(2) 1.08659(18) 0.0414(7) Uani 1 1 d . . .
C9 C 0.5555(3) 1.0730(2) 1.1454(2) 0.0487(8) Uani 1 1 d . . .
H9A H 0.5537 1.0387 1.0898 0.058 Uiso 1 1 calc R . .
C10 C 0.2202(3) 1.1710(2) 1.2755(2) 0.0405(7) Uani 1 1 d . . .
C11 C 0.2381(3) 1.1748(2) 1.3648(2) 0.0481(8) Uani 1 1 d . . .
H11A H 0.3112 1.1827 1.3860 0.058 Uiso 1 1 calc R . .
C12 C 0.1496(3) 1.1671(3) 1.4220(2) 0.0525(9) Uani 1 1 d . . .
H12A H 0.1629 1.1698 1.4816 0.063 Uiso 1 1 calc R . .
C13 C 0.0406(3) 1.1552(2) 1.3912(2) 0.0482(8) Uani 1 1 d . . .
C14 C 0.0209(3) 1.1513(3) 1.3038(2) 0.0527(8) Uani 1 1 d . . .
H14A H -0.0525 1.1438 1.2830 0.063 Uiso 1 1 calc R . .
C15 C 0.1100(3) 1.1585(2) 1.2463(2) 0.0496(8) Uani 1 1 d . . .
H15A H 0.0960 1.1550 1.1868 0.060 Uiso 1 1 calc R . .
C16 C 0.4131(3) 1.2942(2) 1.07799(18) 0.0426(7) Uani 1 1 d . . .
C17 C 0.3135(3) 1.3434(3) 1.0653(3) 0.0650(10) Uani 1 1 d . . .
H17A H 0.2457 1.3100 1.0620 0.078 Uiso 1 1 calc R . .
C18 C 0.3127(3) 1.4409(3) 1.0573(3) 0.0757(13) Uani 1 1 d . . .
H18A H 0.2450 1.4734 1.0487 0.091 Uiso 1 1 calc R . .
C19 C 0.4130(3) 1.4898(2) 1.0622(2) 0.0590(9) Uani 1 1 d . . .
C20 C 0.5129(3) 1.4432(3) 1.0730(3) 0.0630(10) Uani 1 1 d . . .
H20A H 0.5806 1.4769 1.0750 0.076 Uiso 1 1 calc R . .
C21 C 0.5122(3) 1.3460(3) 1.0808(2) 0.0573(9) Uani 1 1 d . . .
H21A H 0.5804 1.3140 1.0883 0.069 Uiso 1 1 calc R . .
C22 C 0.6746(3) 1.0805(3) 1.1790(3) 0.0639(10) Uani 1 1 d . . .
H22A H 0.7167 1.1241 1.1422 0.077 Uiso 1 1 calc R . .
H22B H 0.6730 1.1070 1.2373 0.077 Uiso 1 1 calc R . .
C23 C 0.7346(3) 0.9870(3) 1.1813(3) 0.0592(10) Uani 1 1 d . . .
C24 C 0.8987(4) 0.9095(3) 1.2290(4) 0.1083(19) Uani 1 1 d . . .
H24A H 0.9670 0.9237 1.2602 0.162 Uiso 1 1 calc R . .
H24B H 0.9172 0.8877 1.1715 0.162 Uiso 1 1 calc R . .
H24C H 0.8574 0.8607 1.2593 0.162 Uiso 1 1 calc R . .
C25 C 0.4315(3) 1.1478(2) 0.99331(19) 0.0471(7) Uani 1 1 d . . .
C26 C 0.3337(4) 1.1068(3) 0.8649(2) 0.0741(12) Uani 1 1 d . . .
H26A H 0.2576 1.1000 0.8438 0.111 Uiso 1 1 calc R . .
H26B H 0.3725 1.0469 0.8597 0.111 Uiso 1 1 calc R . .
H26C H 0.3725 1.1543 0.8313 0.111 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 0.0702(2) 0.0571(2) 0.0830(3) 0.0033(2) 0.0313(2) -0.0042(2)
Br2 0.0935(3) 0.0461(2) 0.1479(4) 0.0205(2) 0.0131(3) 0.0074(2)
O1 0.092(2) 0.069(2) 0.162(3) -0.044(2) -0.071(2) 0.0297(18)
O2 0.0702(19) 0.0550(17) 0.141(3) -0.0078(17) -0.0598(19) 0.0102(14)
O3 0.0427(13) 0.097(2) 0.0604(14) -0.0090(16) 0.0098(11) 0.0151(14)
O4 0.0424(12) 0.0844(17) 0.0419(12) -0.0093(14) 0.0009(10) 0.0035(13)
O5 0.0407(12) 0.0435(13) 0.0595(13) -0.0017(10) -0.0095(10) 0.0059(10)
O6 0.0663(16) 0.0498(14) 0.0521(15) 0.0053(11) -0.0071(12) 0.0022(12)
N1 0.0466(16) 0.0468(16) 0.0475(15) -0.0095(12) 0.0024(13) -0.0096(12)
C1 0.063(2) 0.0436(18) 0.0474(19) -0.0048(15) 0.0051(17) -0.0035(17)
C2 0.083(3) 0.053(2) 0.056(2) 0.0019(17) 0.0120(19) 0.007(2)
C3 0.098(4) 0.051(2) 0.069(3) -0.007(2) 0.032(2) -0.015(2)
C4 0.078(3) 0.059(3) 0.067(2) -0.021(2) 0.017(2) -0.016(2)
C5 0.059(2) 0.058(2) 0.053(2) -0.0146(17) 0.0098(17) -0.0090(18)
C6 0.052(2) 0.0429(18) 0.0427(18) -0.0059(15) 0.0071(15) -0.0003(16)
C7 0.0407(16) 0.0454(19) 0.0410(16) -0.0046(16) -0.0002(13) -0.0014(16)
C8 0.0348(16) 0.0451(16) 0.0443(16) -0.0012(13) -0.0038(14) 0.0069(15)
C9 0.046(2) 0.0426(18) 0.057(2) -0.0037(16) -0.0129(16) 0.0105(15)
C10 0.0424(18) 0.0296(16) 0.0495(18) -0.0051(13) 0.0006(14) 0.0025(13)
C11 0.0475(19) 0.053(2) 0.0438(19) -0.0028(15) -0.0056(15) 0.0008(16)
C12 0.059(2) 0.058(2) 0.0406(17) -0.0012(16) 0.0020(16) 0.0054(17)
C13 0.054(2) 0.0358(17) 0.055(2) 0.0006(15) 0.0103(15) 0.0010(15)
C14 0.0390(17) 0.053(2) 0.066(2) -0.0113(18) -0.0037(15) -0.0060(16)
C15 0.049(2) 0.055(2) 0.0453(17) -0.0098(15) -0.0025(14) -0.0026(16)
C16 0.0368(17) 0.0465(17) 0.0445(16) 0.0021(13) 0.0018(15) 0.0046(15)
C17 0.0383(19) 0.053(2) 0.104(3) 0.015(2) -0.0020(18) 0.0005(17)
C18 0.050(2) 0.054(2) 0.123(4) 0.020(2) 0.007(2) 0.0175(19)
C19 0.063(2) 0.0413(17) 0.073(2) 0.0116(16) 0.009(2) 0.0041(19)
C20 0.048(2) 0.052(2) 0.089(3) 0.009(2) -0.0027(19) -0.0043(18)
C21 0.0411(19) 0.050(2) 0.081(2) 0.006(2) -0.0046(17) 0.0030(17)
C22 0.058(2) 0.051(2) 0.083(3) -0.008(2) -0.022(2) 0.0105(19)
C23 0.053(2) 0.049(2) 0.076(3) -0.003(2) -0.0269(19) 0.0066(18)
C24 0.086(4) 0.069(3) 0.170(5) -0.008(3) -0.066(4) 0.028(3)
C25 0.0437(19) 0.0480(18) 0.0495(17) 0.0007(15) 0.0009(15) 0.0095(17)
C26 0.071(3) 0.105(4) 0.046(2) -0.012(2) -0.0041(19) -0.005(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 C13 1.895(3) . ?
Br2 C19 1.896(3) . ?
O1 C23 1.176(4) . ?
O2 C23 1.303(5) . ?
O2 C24 1.441(5) . ?
O3 C25 1.193(4) . ?
O4 C25 1.329(4) . ?
O4 C26 1.451(4) . ?
O5 C9 1.413(4) . ?
O5 C8 1.423(4) . ?
O6 C1 1.391(4) . ?
O6 C9 1.412(4) . ?
N1 C10 1.391(4) . ?
N1 C7 1.456(4) . ?
N1 H1A 0.8600 . ?
C1 C2 1.376(5) . ?
C1 C6 1.380(5) . ?
C2 C3 1.378(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.354(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.525(5) . ?
C7 C8 1.537(4) . ?
C7 H7A 0.9800 . ?
C8 C25 1.534(4) . ?
C8 C16 1.534(4) . ?
C9 C22 1.502(5) . ?
C9 H9A 0.9800 . ?
C10 C15 1.388(4) . ?
C10 C11 1.389(4) . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.364(5) . ?
C14 C15 1.377(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(5) . ?
C16 C21 1.379(5) . ?
C17 C18 1.373(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.359(5) . ?
C20 C21 1.369(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.491(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C23 O2 C24 116.9(3) . . ?
C25 O4 C26 115.8(3) . . ?
C9 O5 C8 118.2(2) . . ?
C1 O6 C9 114.6(2) . . ?
C10 N1 C7 121.4(3) . . ?
C10 N1 H1A 119.3 . . ?
C7 N1 H1A 119.3 . . ?
C2 C1 C6 121.8(4) . . ?
C2 C1 O6 117.9(3) . . ?
C6 C1 O6 120.3(3) . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 C7 122.3(3) . . ?
C5 C6 C7 120.0(3) . . ?
N1 C7 C6 111.4(3) . . ?
N1 C7 C8 107.0(3) . . ?
C6 C7 C8 115.7(3) . . ?
N1 C7 H7A 107.5 . . ?
C6 C7 H7A 107.5 . . ?
C8 C7 H7A 107.5 . . ?
O5 C8 C25 109.9(2) . . ?
O5 C8 C16 104.2(2) . . ?
C25 C8 C16 105.3(2) . . ?
O5 C8 C7 111.1(2) . . ?
C25 C8 C7 112.7(3) . . ?
C16 C8 C7 113.2(3) . . ?
O6 C9 O5 112.0(3) . . ?
O6 C9 C22 107.7(3) . . ?
O5 C9 C22 104.8(3) . . ?
O6 C9 H9A 110.7 . . ?
O5 C9 H9A 110.7 . . ?
C22 C9 H9A 110.7 . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 N1 123.7(3) . . ?
C11 C10 N1 118.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 Br1 120.7(3) . . ?
C12 C13 Br1 119.3(2) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15A 119.4 . . ?
C10 C15 H15A 119.4 . . ?
C17 C16 C21 117.7(3) . . ?
C17 C16 C8 123.1(3) . . ?
C21 C16 C8 119.1(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 Br2 118.2(3) . . ?
C18 C19 Br2 120.7(3) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C20 C21 C16 121.8(3) . . ?
C20 C21 H21A 119.1 . . ?
C16 C21 H21A 119.1 . . ?
C23 C22 C9 113.0(3) . . ?
C23 C22 H22A 109.0 . . ?
C9 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C9 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O1 C23 O2 122.9(4) . . ?
O1 C23 C22 126.4(3) . . ?
O2 C23 C22 110.7(3) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 124.4(3) . . ?
O3 C25 C8 124.4(3) . . ?
O4 C25 C8 111.1(3) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C9 O6 C1 C2 121.7(3) . . . . ?
C9 O6 C1 C6 -60.2(4) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
O6 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
O6 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C7 172.5(3) . . . . ?
O6 C1 C6 C7 -5.5(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 -172.6(3) . . . . ?
C10 N1 C7 C6 -61.7(4) . . . . ?
C10 N1 C7 C8 171.0(3) . . . . ?
C1 C6 C7 N1 -62.4(4) . . . . ?
C5 C6 C7 N1 110.4(3) . . . . ?
C1 C6 C7 C8 60.1(4) . . . . ?
C5 C6 C7 C8 -127.2(3) . . . . ?
C9 O5 C8 C25 -60.8(3) . . . . ?
C9 O5 C8 C16 -173.3(3) . . . . ?
C9 O5 C8 C7 64.6(3) . . . . ?
N1 C7 C8 O5 56.5(3) . . . . ?
C6 C7 C8 O5 -68.3(3) . . . . ?
N1 C7 C8 C25 -179.7(2) . . . . ?
C6 C7 C8 C25 55.5(4) . . . . ?
N1 C7 C8 C16 -60.3(3) . . . . ?
C6 C7 C8 C16 174.9(3) . . . . ?
C1 O6 C9 O5 88.0(3) . . . . ?
C1 O6 C9 C22 -157.2(3) . . . . ?
C8 O5 C9 O6 -76.2(3) . . . . ?
C8 O5 C9 C22 167.3(3) . . . . ?
C7 N1 C10 C15 -30.3(5) . . . . ?
C7 N1 C10 C11 153.0(3) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
N1 C10 C11 C12 176.5(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C13 Br1 179.9(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
Br1 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
N1 C10 C15 C14 -176.0(3) . . . . ?
O5 C8 C16 C17 -155.6(3) . . . . ?
C25 C8 C16 C17 88.7(4) . . . . ?
C7 C8 C16 C17 -34.9(4) . . . . ?
O5 C8 C16 C21 26.0(4) . . . . ?
C25 C8 C16 C21 -89.7(3) . . . . ?
C7 C8 C16 C21 146.8(3) . . . . ?
C21 C16 C17 C18 -1.2(6) . . . . ?
C8 C16 C17 C18 -179.5(4) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C17 C18 C19 Br2 -179.4(3) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
Br2 C19 C20 C21 179.3(3) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C8 C16 C21 C20 179.6(3) . . . . ?
O6 C9 C22 C23 69.9(4) . . . . ?
O5 C9 C22 C23 -170.7(3) . . . . ?
C24 O2 C23 O1 0.9(7) . . . . ?
C24 O2 C23 C22 -178.8(4) . . . . ?
C9 C22 C23 O1 10.3(7) . . . . ?
C9 C22 C23 O2 -170.0(4) . . . . ?
C26 O4 C25 O3 -1.2(5) . . . . ?
C26 O4 C25 C8 175.8(3) . . . . ?
O5 C8 C25 O3 -22.1(4) . . . . ?
C16 C8 C25 O3 89.6(4) . . . . ?
C7 C8 C25 O3 -146.6(4) . . . . ?
O5 C8 C25 O4 160.9(3) . . . . ?
C16 C8 C25 O4 -87.4(3) . . . . ?
C7 C8 C25 O4 36.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 941071'