# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                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
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Br N6 O7 S'
_chemical_formula_weight         728.55

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.8072(7)
_cell_length_b                   12.1025(8)
_cell_length_c                   14.9454(10)
_cell_angle_alpha                112.022(6)
_cell_angle_beta                 97.279(5)
_cell_angle_gamma                90.570(5)
_cell_volume                     1794.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            23149
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7024
_reflns_number_gt                4154
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1154
_refine_ls_wR_factor_ref         0.3750
_refine_ls_wR_factor_gt          0.3396
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_restrained_S_all      1.324
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.037

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
C1 C 0.3295(6) 0.0750(6) 0.7961(5) 0.0466(16) Uani 1 1 d . . .
H1 H 0.3185 0.0690 0.7316 0.056 Uiso 1 1 calc R . .
C2 C 0.2992(6) -0.0215(6) 0.8174(5) 0.0495(17) Uani 1 1 d . . .
H2 H 0.2689 -0.0928 0.7669 0.059 Uiso 1 1 calc R . .
C3 C 0.3133(6) -0.0151(6) 0.9160(6) 0.0467(17) Uani 1 1 d . . .
C4 C 0.2824(7) -0.1126(7) 0.9372(6) 0.061(2) Uani 1 1 d . . .
H4 H 0.2525 -0.1842 0.8869 0.073 Uiso 1 1 calc R . .
C5 C 0.2957(7) -0.1043(8) 1.0331(7) 0.068(2) Uani 1 1 d . . .
H5 H 0.2723 -0.1691 1.0477 0.082 Uiso 1 1 calc R . .
C6 C 0.3436(8) 0.0001(8) 1.1056(6) 0.064(2) Uani 1 1 d . . .
H6 H 0.3535 0.0049 1.1697 0.077 Uiso 1 1 calc R . .
C7 C 0.3777(7) 0.0985(7) 1.0873(5) 0.0499(17) Uani 1 1 d . . .
H7 H 0.4102 0.1685 1.1383 0.060 Uiso 1 1 calc R . .
C8 C 0.3628(6) 0.0921(6) 0.9906(5) 0.0404(15) Uani 1 1 d . . .
C9 C 0.3946(6) 0.1915(5) 0.9677(4) 0.0379(14) Uani 1 1 d . . .
H9 H 0.4273 0.2624 1.0177 0.045 Uiso 1 1 calc R . .
C10 C 0.3781(5) 0.1850(5) 0.8724(4) 0.0336(13) Uani 1 1 d . . .
C11 C 0.4151(5) 0.2867(5) 0.8490(4) 0.0304(12) Uani 1 1 d . . .
C12 C 0.3629(5) 0.3207(5) 0.7794(4) 0.0341(13) Uani 1 1 d . . .
C13 C 0.4143(5) 0.4236(5) 0.7584(4) 0.0336(13) Uani 1 1 d . . .
C14 C 0.5389(5) 0.4674(5) 0.8181(4) 0.0310(13) Uani 1 1 d . . .
C15 C 0.5818(5) 0.4355(5) 0.8953(4) 0.0321(13) Uani 1 1 d . . .
C16 C 0.6144(6) 0.5471(6) 0.7966(4) 0.0410(15) Uani 1 1 d . . .
C17 C 0.3196(5) 0.5253(5) 0.7837(4) 0.0332(13) Uani 1 1 d . . .
C18 C 0.3344(6) 0.4711(6) 0.6231(5) 0.0426(16) Uani 1 1 d . . .
C19 C 0.3192(7) 0.4659(8) 0.5274(5) 0.060(2) Uani 1 1 d . . .
H19 H 0.2661 0.5162 0.5093 0.073 Uiso 1 1 calc R . .
C20 C 0.3811(8) 0.3885(8) 0.4627(5) 0.064(2) Uani 1 1 d . . .
H20 H 0.3696 0.3844 0.3988 0.076 Uiso 1 1 calc R . .
C21 C 0.4643(8) 0.3115(7) 0.4881(5) 0.060(2) Uani 1 1 d . . .
C22 C 0.4794(6) 0.3163(6) 0.5842(5) 0.0447(16) Uani 1 1 d . . .
H22 H 0.5318 0.2657 0.6026 0.054 Uiso 1 1 calc R . .
C23 C 0.4155(6) 0.3969(6) 0.6500(4) 0.0373(14) Uani 1 1 d . . .
C24 C 0.1357(5) 0.2672(6) 0.7632(4) 0.0377(14) Uani 1 1 d . . .
H24 H 0.1222 0.3063 0.8275 0.045 Uiso 1 1 calc R . .
C25 C 0.0497(6) 0.1990(6) 0.6863(4) 0.0389(15) Uani 1 1 d . . .
C26 C -0.0821(6) 0.1655(5) 0.6808(5) 0.0400(15) Uani 1 1 d . . .
C27 C -0.1463(6) 0.0781(6) 0.5958(5) 0.0521(18) Uani 1 1 d . . .
H27 H -0.1048 0.0418 0.5423 0.062 Uiso 1 1 calc R . .
C28 C -0.2699(8) 0.0457(8) 0.5910(6) 0.066(2) Uani 1 1 d . . .
H28 H -0.3109 -0.0124 0.5339 0.079 Uiso 1 1 calc R . .
C29 C -0.3335(7) 0.0962(7) 0.6673(6) 0.058(2) Uani 1 1 d . . .
H29 H -0.4171 0.0729 0.6628 0.070 Uiso 1 1 calc R . .
C30 C -0.2721(7) 0.1837(7) 0.7531(6) 0.061(2) Uani 1 1 d . . .
H30 H -0.3147 0.2198 0.8059 0.073 Uiso 1 1 calc R . .
C31 C -0.1466(6) 0.2165(7) 0.7586(5) 0.0510(17) Uani 1 1 d . . .
H31 H -0.1056 0.2740 0.8159 0.061 Uiso 1 1 calc R . .
N1 N 0.6867(5) 0.4729(5) 0.9571(4) 0.0427(13) Uani 1 1 d . . .
H1A H 0.7055 0.4430 1.0007 0.051 Uiso 1 1 calc R . .
H1B H 0.7360 0.5269 0.9537 0.051 Uiso 1 1 calc R . .
N2 N 0.6767(6) 0.6099(6) 0.7766(5) 0.0645(18) Uani 1 1 d . . .
N3 N 0.2819(5) 0.5456(5) 0.7023(4) 0.0476(14) Uani 1 1 d . . .
H3 H 0.2308 0.5988 0.6997 0.057 Uiso 1 1 calc R . .
N4 N 0.2429(4) 0.2666(4) 0.7275(3) 0.0348(11) Uani 1 1 d . . .
N5 N 0.2294(5) 0.1980(6) 0.6310(4) 0.0524(15) Uani 1 1 d . . .
N6 N 0.1125(5) 0.1557(6) 0.6068(4) 0.0523(15) Uani 1 1 d . . .
O1 O 0.5187(4) 0.3505(4) 0.9138(3) 0.0367(10) Uani 1 1 d . . .
O2 O 0.2873(4) 0.5768(4) 0.8635(3) 0.0453(11) Uani 1 1 d . . .
Br1 Br 0.54946(11) 0.20342(9) 0.39338(7) 0.0935(5) Uani 1 1 d . . .
O3 O 0.0007(2) 0.6717(3) 0.97158(19) 0.0088(6) Uani 1 1 d . . .
O6 O 0.8977(5) 0.6316(6) 1.0147(4) 0.087(2) Uani 1 1 d . . .
O4 O 0.1010(7) 0.7084(7) 0.6964(6) 0.105(3) Uani 1 1 d . . .
O7 O 0.0528(12) 0.1918(12) 1.0504(13) 0.209(6) Uani 1 1 d . . .
S1 S 0.0057(4) 0.2898(5) 0.3716(4) 0.1535(17) Uani 1 1 d . . .
C33 C 0.1117(19) 0.1867(19) 0.316(2) 0.236(12) Uani 1 1 d . . .
C32 C -0.025(3) 0.334(8) 0.491(4) 0.49(5) Uani 1 1 d . . .
O8 O -0.068(3) 0.203(4) 0.379(3) 0.57(3) 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
C1 C2 1.368(9) . ?
C1 C10 1.430(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.434(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(10) . ?
C3 C8 1.401(10) . ?
C4 C5 1.388(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(9) . ?
C9 C10 1.386(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.465(8) . ?
C11 C12 1.322(8) . ?
C11 O1 1.391(7) . ?
C12 N4 1.435(7) . ?
C12 C13 1.510(8) . ?
C13 C14 1.489(8) . ?
C13 C23 1.530(8) . ?
C13 C17 1.575(8) . ?
C14 C15 1.377(8) . ?
C14 C16 1.408(8) . ?
C15 N1 1.325(7) . ?
C15 O1 1.359(7) . ?
C16 N2 1.155(8) . ?
C17 O2 1.219(7) . ?
C17 N3 1.344(8) . ?
C18 N3 1.385(8) . ?
C18 C19 1.395(9) . ?
C18 C23 1.391(9) . ?
C19 C20 1.326(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.420(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(10) . ?
C21 Br1 1.878(8) . ?
C22 C23 1.365(9) . ?
C22 H22 0.9300 . ?
C24 N4 1.334(8) . ?
C24 C25 1.367(8) . ?
C24 H24 0.9300 . ?
C25 N6 1.376(8) . ?
C25 C26 1.461(9) . ?
C26 C31 1.375(9) . ?
C26 C27 1.403(9) . ?
C27 C28 1.374(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N3 H3 0.8600 . ?
N4 N5 1.356(7) . ?
N5 N6 1.312(8) . ?
O3 O6 1.515(6) 1_455 ?
O6 O3 1.515(6) 1_655 ?
O4 S1 1.443(8) 2_566 ?
S1 O8 1.36(4) . ?
S1 O4 1.443(8) 2_566 ?
S1 C32 1.74(5) . ?
S1 C33 1.75(2) . ?
C32 O8 1.82(8) . ?

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
C2 C1 C10 120.3(6) . . ?
C2 C1 H1 119.9 . . ?
C10 C1 H1 119.9 . . ?
C1 C2 C3 121.4(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C8 120.4(7) . . ?
C4 C3 C2 121.2(7) . . ?
C8 C3 C2 118.3(6) . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.3(7) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 119.3(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 118.5(6) . . ?
C3 C8 C9 119.8(6) . . ?
C7 C8 C9 121.6(6) . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 118.8(6) . . ?
C9 C10 C11 120.9(5) . . ?
C1 C10 C11 120.2(5) . . ?
C12 C11 O1 121.2(5) . . ?
C12 C11 C10 128.7(5) . . ?
O1 C11 C10 110.0(4) . . ?
C11 C12 N4 118.6(5) . . ?
C11 C12 C13 123.9(5) . . ?
N4 C12 C13 117.0(5) . . ?
C14 C13 C12 109.4(4) . . ?
C14 C13 C23 113.0(5) . . ?
C12 C13 C23 114.2(5) . . ?
C14 C13 C17 110.8(5) . . ?
C12 C13 C17 108.5(5) . . ?
C23 C13 C17 100.6(4) . . ?
C15 C14 C16 118.6(5) . . ?
C15 C14 C13 122.5(5) . . ?
C16 C14 C13 118.8(5) . . ?
N1 C15 O1 110.1(5) . . ?
N1 C15 C14 128.6(5) . . ?
O1 C15 C14 121.2(5) . . ?
N2 C16 C14 178.1(7) . . ?
O2 C17 N3 126.3(6) . . ?
O2 C17 C13 125.6(5) . . ?
N3 C17 C13 108.1(5) . . ?
N3 C18 C19 129.2(6) . . ?
N3 C18 C23 110.8(5) . . ?
C19 C18 C23 120.0(7) . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.9(7) . . ?
C22 C21 Br1 121.0(6) . . ?
C20 C21 Br1 120.1(5) . . ?
C23 C22 C21 118.5(7) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C18 121.4(6) . . ?
C22 C23 C13 130.3(6) . . ?
C18 C23 C13 108.2(5) . . ?
N4 C24 C25 106.3(5) . . ?
N4 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
C24 C25 N6 106.5(5) . . ?
C24 C25 C26 131.4(6) . . ?
N6 C25 C26 122.0(5) . . ?
C31 C26 C27 118.0(6) . . ?
C31 C26 C25 121.5(6) . . ?
C27 C26 C25 120.5(6) . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 121.5(7) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C26 C31 C30 121.2(7) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C17 N3 C18 112.3(5) . . ?
C17 N3 H3 123.8 . . ?
C18 N3 H3 123.8 . . ?
C24 N4 N5 111.0(5) . . ?
C24 N4 C12 128.2(5) . . ?
N5 N4 C12 120.7(5) . . ?
N6 N5 N4 106.0(5) . . ?
N5 N6 C25 110.1(5) . . ?
C15 O1 C11 119.7(4) . . ?
O8 S1 O4 81.7(19) . 2_566 ?
O8 S1 C32 71(3) . . ?
O4 S1 C32 113.6(13) 2_566 . ?
O8 S1 C33 92(2) . . ?
O4 S1 C33 112.4(10) 2_566 . ?
C32 S1 C33 127(2) . . ?
S1 C32 O8 45(2) . . ?
S1 O8 C32 64.5(18) . . ?

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
C10 C1 C2 C3 0.9(10) . . . . ?
C1 C2 C3 C4 179.9(7) . . . . ?
C1 C2 C3 C8 -2.0(10) . . . . ?
C8 C3 C4 C5 2.4(11) . . . . ?
C2 C3 C4 C5 -179.5(7) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
C5 C6 C7 C8 0.1(12) . . . . ?
C4 C3 C8 C7 -1.3(9) . . . . ?
C2 C3 C8 C7 -179.5(6) . . . . ?
C4 C3 C8 C9 179.7(6) . . . . ?
C2 C3 C8 C9 1.5(9) . . . . ?
C6 C7 C8 C3 0.1(10) . . . . ?
C6 C7 C8 C9 179.0(6) . . . . ?
C3 C8 C9 C10 -0.1(9) . . . . ?
C7 C8 C9 C10 -179.1(6) . . . . ?
C8 C9 C10 C1 -0.9(9) . . . . ?
C8 C9 C10 C11 -177.9(5) . . . . ?
C2 C1 C10 C9 0.5(9) . . . . ?
C2 C1 C10 C11 177.6(6) . . . . ?
C9 C10 C11 C12 -146.8(6) . . . . ?
C1 C10 C11 C12 36.2(9) . . . . ?
C9 C10 C11 O1 32.3(7) . . . . ?
C1 C10 C11 O1 -144.7(5) . . . . ?
O1 C11 C12 N4 -167.7(5) . . . . ?
C10 C11 C12 N4 11.3(10) . . . . ?
O1 C11 C12 C13 4.8(9) . . . . ?
C10 C11 C12 C13 -176.2(6) . . . . ?
C11 C12 C13 C14 7.7(8) . . . . ?
N4 C12 C13 C14 -179.7(5) . . . . ?
C11 C12 C13 C23 135.4(6) . . . . ?
N4 C12 C13 C23 -52.0(7) . . . . ?
C11 C12 C13 C17 -113.3(6) . . . . ?
N4 C12 C13 C17 59.3(6) . . . . ?
C12 C13 C14 C15 -14.0(8) . . . . ?
C23 C13 C14 C15 -142.4(6) . . . . ?
C17 C13 C14 C15 105.6(6) . . . . ?
C12 C13 C14 C16 167.9(5) . . . . ?
C23 C13 C14 C16 39.5(7) . . . . ?
C17 C13 C14 C16 -72.6(7) . . . . ?
C16 C14 C15 N1 2.2(10) . . . . ?
C13 C14 C15 N1 -175.9(6) . . . . ?
C16 C14 C15 O1 -173.7(5) . . . . ?
C13 C14 C15 O1 8.2(9) . . . . ?
C15 C14 C16 N2 115(20) . . . . ?
C13 C14 C16 N2 -67(21) . . . . ?
C14 C13 C17 O2 -60.3(7) . . . . ?
C12 C13 C17 O2 59.8(7) . . . . ?
C23 C13 C17 O2 180.0(6) . . . . ?
C14 C13 C17 N3 119.4(5) . . . . ?
C12 C13 C17 N3 -120.6(5) . . . . ?
C23 C13 C17 N3 -0.4(6) . . . . ?
N3 C18 C19 C20 178.6(7) . . . . ?
C23 C18 C19 C20 1.0(11) . . . . ?
C18 C19 C20 C21 -0.9(12) . . . . ?
C19 C20 C21 C22 1.2(12) . . . . ?
C19 C20 C21 Br1 180.0(6) . . . . ?
C20 C21 C22 C23 -1.5(10) . . . . ?
Br1 C21 C22 C23 179.8(5) . . . . ?
C21 C22 C23 C18 1.6(9) . . . . ?
C21 C22 C23 C13 -179.1(6) . . . . ?
N3 C18 C23 C22 -179.4(6) . . . . ?
C19 C18 C23 C22 -1.3(10) . . . . ?
N3 C18 C23 C13 1.2(7) . . . . ?
C19 C18 C23 C13 179.2(6) . . . . ?
C14 C13 C23 C22 61.9(8) . . . . ?
C12 C13 C23 C22 -63.9(8) . . . . ?
C17 C13 C23 C22 -179.8(6) . . . . ?
C14 C13 C23 C18 -118.7(6) . . . . ?
C12 C13 C23 C18 115.5(6) . . . . ?
C17 C13 C23 C18 -0.5(6) . . . . ?
N4 C24 C25 N6 2.3(7) . . . . ?
N4 C24 C25 C26 178.7(6) . . . . ?
C24 C25 C26 C31 9.4(10) . . . . ?
N6 C25 C26 C31 -174.7(6) . . . . ?
C24 C25 C26 C27 -169.6(7) . . . . ?
N6 C25 C26 C27 6.3(9) . . . . ?
C31 C26 C27 C28 0.3(11) . . . . ?
C25 C26 C27 C28 179.3(7) . . . . ?
C26 C27 C28 C29 -0.1(12) . . . . ?
C27 C28 C29 C30 0.2(12) . . . . ?
C28 C29 C30 C31 -0.6(12) . . . . ?
C27 C26 C31 C30 -0.7(10) . . . . ?
C25 C26 C31 C30 -179.7(6) . . . . ?
C29 C30 C31 C26 0.8(11) . . . . ?
O2 C17 N3 C18 -179.2(6) . . . . ?
C13 C17 N3 C18 1.2(7) . . . . ?
C19 C18 N3 C17 -179.3(7) . . . . ?
C23 C18 N3 C17 -1.5(8) . . . . ?
C25 C24 N4 N5 -1.5(7) . . . . ?
C25 C24 N4 C12 -177.0(6) . . . . ?
C11 C12 N4 C24 60.0(9) . . . . ?
C13 C12 N4 C24 -113.1(7) . . . . ?
C11 C12 N4 N5 -115.2(7) . . . . ?
C13 C12 N4 N5 71.8(7) . . . . ?
C24 N4 N5 N6 0.0(7) . . . . ?
C12 N4 N5 N6 175.9(5) . . . . ?
N4 N5 N6 C25 1.5(7) . . . . ?
C24 C25 N6 N5 -2.5(8) . . . . ?
C26 C25 N6 N5 -179.2(6) . . . . ?
N1 C15 O1 C11 -170.8(5) . . . . ?
C14 C15 O1 C11 5.8(8) . . . . ?
C12 C11 O1 C15 -12.3(8) . . . . ?
C10 C11 O1 C15 168.5(5) . . . . ?
O4 S1 C32 O8 71(3) 2_566 . . . ?
C33 S1 C32 O8 -77(3) . . . . ?
O4 S1 O8 C32 -119(2) 2_566 . . . ?
C33 S1 O8 C32 129(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.279
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.155
_database_code_depnum_ccdc_archive 'CCDC 953661'
