# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc14pr5r
_database_code_depnum_ccdc_archive 'CCDC 1063584'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6GC03440C 2017
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        '3,3-disubstituted oxindole'
_chemical_name_common            ?
_chemical_melting_point          220
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Br N3 O4 S'
_chemical_formula_weight         564.44

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   14.158(3)
_cell_length_b                   14.747(3)
_cell_length_c                   23.048(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4812(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2105
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.836
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6282
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         20.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.579
_reflns_number_total             2518
_reflns_number_gt                1806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1727P)²+25.3654P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2518
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.3003
_refine_ls_wR_factor_gt          0.2816
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.0101(7) 0.1381(7) 0.1141(5) 0.041(3) Uani 1 1 d . . . . .
H1 H 1.0605 0.1212 0.0963 0.049 Uiso 1 1 calc R U . . .
N2 N 0.9926(7) 0.3497(7) 0.2824(5) 0.043(3) Uani 1 1 d . . . . .
H2 H 1.0055 0.4054 0.2900 0.052 Uiso 1 1 calc R U . . .
N3 N 0.7094(7) 0.0384(7) 0.2600(4) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.6715 0.0265 0.2881 0.053 Uiso 1 1 calc R U . . .
O1 O 1.0229(5) 0.0463(5) 0.1950(4) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.7285(6) -0.0189(5) 0.2132(4) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.8340(6) -0.0189(6) 0.1412(4) 0.052(2) Uani 1 1 d . . . . .
Br1 Br 1.03014(13) -0.00014(11) 0.41139(7) 0.0729(8) Uani 1 1 d . . . . .
C1 C 0.9520(10) 0.2418(9) 0.0385(6) 0.052(4) Uani 1 1 d . . . . .
H1 H 1.0011 0.2305 0.0127 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8775(11) 0.3021(9) 0.0248(6) 0.054(4) Uani 1 1 d . . . . .
H2 H 0.8775 0.3320 -0.0108 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8061(10) 0.3167(8) 0.0628(6) 0.052(4) Uani 1 1 d . . . . .
H3 H 0.7561 0.3539 0.0522 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8063(9) 0.2768(8) 0.1179(6) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.7581 0.2889 0.1442 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8782(8) 0.2201(7) 0.1322(5) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.8998(7) 0.1665(6) 0.1868(5) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.9843(8) 0.1050(8) 0.1672(6) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.9481(9) 0.2007(8) 0.0920(5) 0.037(3) Uani 1 1 d . . . . .
C9 C 0.9388(8) 0.2275(8) 0.2345(5) 0.033(3) Uani 1 1 d . . . . .
C10 C 0.9517(8) 0.3199(7) 0.2331(6) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.9346 0.3570 0.2022 0.048 Uiso 1 1 calc R U . . .
C11 C 1.0104(8) 0.2782(8) 0.3186(5) 0.035(3) Uani 1 1 d . . . . .
C12 C 1.0522(9) 0.2740(9) 0.3716(6) 0.045(3) Uani 1 1 d . . . . .
H12 H 1.0755 0.3260 0.3893 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0591(9) 0.1916(10) 0.3980(6) 0.050(4) Uani 1 1 d . . . . .
H13 H 1.0879 0.1869 0.4341 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0236(9) 0.1148(8) 0.3713(6) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.9830(8) 0.1147(8) 0.3174(5) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.9613 0.0616 0.3003 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9757(8) 0.1985(8) 0.2895(5) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.8198(8) 0.1083(7) 0.2088(5) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.7601(8) 0.1156(7) 0.2539(5) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.8008(8) 0.0202(8) 0.1817(6) 0.037(3) Uani 1 1 d . . . . .
C20 C 0.7400(8) 0.1878(8) 0.2960(5) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.7101(9) 0.2753(8) 0.2780(6) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.7101 0.2902 0.2388 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6816(10) 0.3372(9) 0.3181(7) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.6613 0.3941 0.3059 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6821(10) 0.3173(10) 0.3761(6) 0.060(4) Uani 1 1 d . . . . .
H23 H 0.6603 0.3597 0.4028 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7143(10) 0.2362(11) 0.3947(6) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.7175 0.2247 0.4343 0.071 Uiso 1 1 calc R U . . .
C25 C 0.7425(10) 0.1697(10) 0.3561(6) 0.056(4) Uani 1 1 d . . . . .
H25 H 0.7630 0.1137 0.3697 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2339(10) 0.9431(10) -0.0126(7) 0.065(4) Uani 1 1 d . . . . .
H26A H 0.2592 0.9795 -0.0434 0.098 Uiso 1 1 calc R U . . .
H26B H 0.2312 0.8809 -0.0247 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2736 0.9483 0.0210 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1065(12) 0.9248(11) 0.0727(7) 0.074(5) Uani 1 1 d . . . . .
H27A H 0.1571 0.9420 0.0981 0.112 Uiso 1 1 calc R U . . .
H27B H 0.1078 0.8603 0.0669 0.112 Uiso 1 1 calc R U . . .
H27C H 0.0472 0.9418 0.0898 0.112 Uiso 1 1 calc R U . . .
O4 O 0.1306(7) 1.0792(6) 0.0210(4) 0.067(3) Uani 1 1 d . . . . .
S2 S 0.1199(3) 0.9809(2) 0.00454(16) 0.0575(11) Uani 1 1 d . . . . .


_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
N1 C7 1.366(16) . ?
N1 C8 1.373(16) . ?
N1 H1 0.8600 . ?
N2 C10 1.349(16) . ?
N2 C11 1.367(16) . ?
N2 H2 0.8600 . ?
N3 C18 1.353(15) . ?
N3 O2 1.396(13) . ?
N3 H3 0.8600 . ?
O1 C7 1.209(14) . ?
O2 C19 1.380(15) . ?
O3 C19 1.193(14) . ?
Br1 C14 1.933(12) . ?
C1 C8 1.374(17) . ?
C1 C2 1.416(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(16) . ?
C4 H4 0.9300 . ?
C5 C8 1.386(16) . ?
C5 C6 1.517(15) . ?
C6 C17 1.509(16) . ?
C6 C9 1.523(15) . ?
C6 C7 1.568(16) . ?
C9 C10 1.376(16) . ?
C9 C16 1.436(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(18) . ?
C11 C16 1.439(17) . ?
C12 C13 1.363(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(17) . ?
C15 C16 1.396(17) . ?
C15 H15 0.9300 . ?
C17 C18 1.344(16) . ?
C17 C19 1.468(17) . ?
C18 C20 1.468(16) . ?
C20 C25 1.411(17) . ?
C20 C21 1.419(17) . ?
C21 C22 1.362(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.35(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(19) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 S2 1.751(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 S2 1.786(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O4 S2 1.506(9) . ?

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
C7 N1 C8 113.7(10) . . ?
C7 N1 H1 123.1 . . ?
C8 N1 H1 123.1 . . ?
C10 N2 C11 110.0(9) . . ?
C10 N2 H2 125.0 . . ?
C11 N2 H2 125.0 . . ?
C18 N3 O2 109.1(9) . . ?
C18 N3 H3 125.5 . . ?
O2 N3 H3 125.5 . . ?
C19 O2 N3 107.3(8) . . ?
C8 C1 C2 116.6(13) . . ?
C8 C1 H1 121.7 . . ?
C2 C1 H1 121.7 . . ?
C3 C2 C1 120.7(12) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.3(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.8(12) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C8 119.9(11) . . ?
C4 C5 C6 132.4(11) . . ?
C8 C5 C6 107.7(9) . . ?
C17 C6 C5 115.1(9) . . ?
C17 C6 C9 111.4(9) . . ?
C5 C6 C9 111.4(8) . . ?
C17 C6 C7 109.9(8) . . ?
C5 C6 C7 102.4(9) . . ?
C9 C6 C7 105.9(8) . . ?
O1 C7 N1 127.6(11) . . ?
O1 C7 C6 127.3(11) . . ?
N1 C7 C6 104.8(10) . . ?
N1 C8 C1 127.2(12) . . ?
N1 C8 C5 110.2(10) . . ?
C1 C8 C5 122.6(12) . . ?
C10 C9 C16 105.5(10) . . ?
C10 C9 C6 128.0(10) . . ?
C16 C9 C6 126.4(10) . . ?
N2 C10 C9 111.0(11) . . ?
N2 C10 H10 124.5 . . ?
C9 C10 H10 124.5 . . ?
C12 C11 N2 131.5(11) . . ?
C12 C11 C16 122.0(11) . . ?
N2 C11 C16 106.4(10) . . ?
C11 C12 C13 118.2(11) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 120.4(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 123.8(11) . . ?
C15 C14 Br1 117.0(9) . . ?
C13 C14 Br1 119.2(10) . . ?
C14 C15 C16 116.6(11) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C15 C16 C9 134.1(11) . . ?
C15 C16 C11 118.9(11) . . ?
C9 C16 C11 107.0(10) . . ?
C18 C17 C19 106.5(10) . . ?
C18 C17 C6 133.4(10) . . ?
C19 C17 C6 119.9(10) . . ?
C17 C18 N3 110.2(10) . . ?
C17 C18 C20 133.7(11) . . ?
N3 C18 C20 116.1(10) . . ?
O3 C19 O2 120.2(11) . . ?
O3 C19 C17 133.5(11) . . ?
O2 C19 C17 106.4(11) . . ?
C25 C20 C21 117.8(12) . . ?
C25 C20 C18 120.5(11) . . ?
C21 C20 C18 121.5(11) . . ?
C22 C21 C20 120.0(12) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.2(13) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.1(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.5(14) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 119.3(14) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 S2 C26 105.7(6) . . ?
O4 S2 C27 103.6(7) . . ?
C26 S2 C27 98.6(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
C18 N3 O2 C19 7.1(12) . . . . ?
C8 C1 C2 C3 -0.7(19) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -2.2(19) . . . . ?
C3 C4 C5 C8 -1.8(17) . . . . ?
C3 C4 C5 C6 -179.9(11) . . . . ?
C4 C5 C6 C17 51.6(16) . . . . ?
C8 C5 C6 C17 -126.6(10) . . . . ?
C4 C5 C6 C9 -76.4(15) . . . . ?
C8 C5 C6 C9 105.4(10) . . . . ?
C4 C5 C6 C7 170.8(12) . . . . ?
C8 C5 C6 C7 -7.4(11) . . . . ?
C8 N1 C7 O1 175.9(11) . . . . ?
C8 N1 C7 C6 -9.7(12) . . . . ?
C17 C6 C7 O1 -52.8(14) . . . . ?
C5 C6 C7 O1 -175.5(10) . . . . ?
C9 C6 C7 O1 67.6(13) . . . . ?
C17 C6 C7 N1 132.8(9) . . . . ?
C5 C6 C7 N1 10.0(10) . . . . ?
C9 C6 C7 N1 -106.8(9) . . . . ?
C7 N1 C8 C1 -176.0(12) . . . . ?
C7 N1 C8 C5 5.1(13) . . . . ?
C2 C1 C8 N1 177.8(12) . . . . ?
C2 C1 C8 C5 -3.4(18) . . . . ?
C4 C5 C8 N1 -176.3(10) . . . . ?
C6 C5 C8 N1 2.2(13) . . . . ?
C4 C5 C8 C1 4.8(18) . . . . ?
C6 C5 C8 C1 -176.7(11) . . . . ?
C17 C6 C9 C10 -127.5(12) . . . . ?
C5 C6 C9 C10 2.4(16) . . . . ?
C7 C6 C9 C10 113.0(13) . . . . ?
C17 C6 C9 C16 56.9(14) . . . . ?
C5 C6 C9 C16 -173.2(10) . . . . ?
C7 C6 C9 C16 -62.5(13) . . . . ?
C11 N2 C10 C9 1.1(14) . . . . ?
C16 C9 C10 N2 -0.4(13) . . . . ?
C6 C9 C10 N2 -176.7(10) . . . . ?
C10 N2 C11 C12 178.1(12) . . . . ?
C10 N2 C11 C16 -1.4(12) . . . . ?
N2 C11 C12 C13 179.2(12) . . . . ?
C16 C11 C12 C13 -1.4(18) . . . . ?
C11 C12 C13 C14 -0.5(19) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 Br1 -177.5(10) . . . . ?
C13 C14 C15 C16 -1.8(18) . . . . ?
Br1 C14 C15 C16 178.0(8) . . . . ?
C14 C15 C16 C9 -179.9(12) . . . . ?
C14 C15 C16 C11 -0.1(16) . . . . ?
C10 C9 C16 C15 179.3(12) . . . . ?
C6 C9 C16 C15 -4(2) . . . . ?
C10 C9 C16 C11 -0.5(13) . . . . ?
C6 C9 C16 C11 175.9(10) . . . . ?
C12 C11 C16 C15 1.8(17) . . . . ?
N2 C11 C16 C15 -178.7(10) . . . . ?
C12 C11 C16 C9 -178.4(11) . . . . ?
N2 C11 C16 C9 1.1(12) . . . . ?
C5 C6 C17 C18 -106.0(14) . . . . ?
C9 C6 C17 C18 22.0(16) . . . . ?
C7 C6 C17 C18 139.0(12) . . . . ?
C5 C6 C17 C19 79.7(12) . . . . ?
C9 C6 C17 C19 -152.3(10) . . . . ?
C7 C6 C17 C19 -35.3(13) . . . . ?
C19 C17 C18 N3 3.8(13) . . . . ?
C6 C17 C18 N3 -171.1(11) . . . . ?
C19 C17 C18 C20 -176.3(12) . . . . ?
C6 C17 C18 C20 9(2) . . . . ?
O2 N3 C18 C17 -6.9(13) . . . . ?
O2 N3 C18 C20 173.2(9) . . . . ?
N3 O2 C19 O3 175.4(10) . . . . ?
N3 O2 C19 C17 -4.7(12) . . . . ?
C18 C17 C19 O3 -179.4(14) . . . . ?
C6 C17 C19 O3 -4(2) . . . . ?
C18 C17 C19 O2 0.7(12) . . . . ?
C6 C17 C19 O2 176.3(9) . . . . ?
C17 C18 C20 C25 -127.2(14) . . . . ?
N3 C18 C20 C25 52.6(16) . . . . ?
C17 C18 C20 C21 57.9(18) . . . . ?
N3 C18 C20 C21 -122.2(12) . . . . ?
C25 C20 C21 C22 -2.6(19) . . . . ?
C18 C20 C21 C22 172.3(12) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C20 2(2) . . . . ?
C21 C20 C25 C24 1.4(19) . . . . ?
C18 C20 C25 C24 -173.6(11) . . . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.147

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol, DMSO'
