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

#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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.
#
data_t



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C27 H25 Br Cl N5 O6 S'

_chemical_formula_weight         662.94



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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   C222(1)



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   21.051(4)

_cell_length_b                   28.357(6)

_cell_length_c                   13.136(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     7841(3)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    2602

_cell_measurement_theta_min      4.841

_cell_measurement_theta_max      32.548



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.36

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.08

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.123

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2704

_exptl_absorpt_coefficient_mu    1.207

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6705

_exptl_absorpt_correction_T_max  0.9096

_exptl_absorpt_process_details   sadabs



_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  'multiwire proportional'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            24307

_diffrn_reflns_av_R_equivalents  0.0721

_diffrn_reflns_av_sigmaI/netI    0.0984

_diffrn_reflns_limit_h_min       -25

_diffrn_reflns_limit_h_max       24

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       33

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         1.93

_diffrn_reflns_theta_max         25.00

_reflns_number_total             6895

_reflns_number_gt                3659

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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)+(0.0118P)²+0.1907P] where P=(Fo²+2Fc²)/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   0.019(10)

_chemical_absolute_configuration ad

_refine_ls_number_reflns         6895

_refine_ls_number_parameters     373

_refine_ls_number_restraints     29

_refine_ls_R_factor_all          0.1032

_refine_ls_R_factor_gt           0.0508

_refine_ls_wR_factor_ref         0.1028

_refine_ls_wR_factor_gt          0.0931

_refine_ls_goodness_of_fit_ref   1.014

_refine_ls_restrained_S_all      1.036

_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 0.19073(3) 0.22989(3) 0.44906(7) 0.1419(4) Uani 1 1 d . . .
C1 C 0.7699(3) 0.1361(3) 0.5909(7) 0.170(4) Uani 1 1 d . . .
H1 H 0.7906 0.1298 0.6520 0.204 Uiso 1 1 calc R . .
C2 C 0.7790(3) 0.1499(2) 0.4194(6) 0.113(2) Uani 1 1 d . . .
C3 C 0.7149(3) 0.15434(18) 0.4134(5) 0.0808(15) Uani 1 1 d . . .
C4 C 0.6185(3) 0.16494(17) 0.3770(4) 0.0758(14) Uani 1 1 d . . .
H4 H 0.5813 0.1707 0.3408 0.091 Uiso 1 1 calc R . .
C5 C 0.6824(2) 0.14815(17) 0.5047(5) 0.0742(14) Uani 1 1 d . . .
C6 C 0.56461(18) 0.14986(13) 0.5506(3) 0.0522(11) Uani 1 1 d . . .
H6 H 0.5808 0.1527 0.6202 0.063 Uiso 1 1 calc R . .
C7 C 0.51289(19) 0.18674(13) 0.5372(3) 0.0536(11) Uani 1 1 d . . .
H7 H 0.5024 0.1902 0.4649 0.064 Uiso 1 1 calc R . .
C8 C 0.45631(18) 0.16512(13) 0.5947(3) 0.0524(11) Uani 1 1 d . . .
H8 H 0.4610 0.1710 0.6678 0.063 Uiso 1 1 calc R . .
C9 C 0.53060(18) 0.10207(14) 0.5422(3) 0.0502(11) Uani 1 1 d . . .
H9 H 0.5494 0.0794 0.5896 0.060 Uiso 1 1 calc R . .
C10 C 0.5301(2) 0.23422(19) 0.5819(4) 0.0678(13) Uani 1 1 d U . .
C11 C 0.5129(4) 0.3181(2) 0.5769(6) 0.152(3) Uani 1 1 d U . .
H11A H 0.4871 0.3192 0.6380 0.183 Uiso 1 1 calc R . .
H11B H 0.5567 0.3238 0.5961 0.183 Uiso 1 1 calc R . .
C12 C 0.4937(5) 0.3515(3) 0.5121(7) 0.210(4) Uani 1 1 d U . .
H12A H 0.5221 0.3526 0.4549 0.252 Uiso 1 1 calc R . .
H12B H 0.4936 0.3815 0.5459 0.252 Uiso 1 1 calc R . .
H12C H 0.4515 0.3443 0.4888 0.252 Uiso 1 1 calc R . .
C13 C 0.5310(2) 0.08229(15) 0.4347(4) 0.0580(12) Uani 1 1 d . . .
C14 C 0.5884(3) 0.0347(2) 0.3163(4) 0.107(2) Uani 1 1 d . . .
H14A H 0.6122 0.0058 0.3188 0.160 Uiso 1 1 calc R . .
H14B H 0.6101 0.0570 0.2735 0.160 Uiso 1 1 calc R . .
H14C H 0.5469 0.0286 0.2891 0.160 Uiso 1 1 calc R . .
C15 C 0.3491(2) 0.07307(15) 0.5774(4) 0.0577(12) Uani 1 1 d . . .
C16 C 0.2961(2) 0.08603(17) 0.6313(4) 0.0816(15) Uani 1 1 d . . .
H16 H 0.2990 0.0955 0.6989 0.098 Uiso 1 1 calc R . .
C17 C 0.2379(3) 0.0846(2) 0.5818(6) 0.110(2) Uani 1 1 d . . .
H17 H 0.2017 0.0944 0.6164 0.132 Uiso 1 1 calc R . .
C18 C 0.2320(3) 0.0688(2) 0.4812(6) 0.0985(19) Uani 1 1 d . . .
C19 C 0.2855(3) 0.05526(17) 0.4294(5) 0.0873(17) Uani 1 1 d . . .
H19 H 0.2822 0.0445 0.3627 0.105 Uiso 1 1 calc R . .
C20 C 0.3448(2) 0.05752(16) 0.4764(4) 0.0725(14) Uani 1 1 d . . .
H20 H 0.3812 0.0488 0.4410 0.087 Uiso 1 1 calc R . .
C21 C 0.1667(3) 0.0673(2) 0.4285(6) 0.159(3) Uani 1 1 d . . .
H21A H 0.1358 0.0543 0.4744 0.239 Uiso 1 1 calc R . .
H21B H 0.1693 0.0479 0.3687 0.239 Uiso 1 1 calc R . .
H21C H 0.1543 0.0986 0.4095 0.239 Uiso 1 1 calc R . .
C22 C 0.39189(19) 0.18305(14) 0.5591(4) 0.0563(12) Uani 1 1 d . . .
C23 C 0.3520(2) 0.20644(16) 0.6252(4) 0.0784(15) Uani 1 1 d . . .
H23 H 0.3651 0.2124 0.6916 0.094 Uiso 1 1 calc R . .
C24 C 0.2922(3) 0.22119(18) 0.5936(5) 0.0891(17) Uani 1 1 d . . .
H24 H 0.2654 0.2372 0.6380 0.107 Uiso 1 1 calc R . .
C25 C 0.2738(2) 0.21193(17) 0.4970(6) 0.0835(17) Uani 1 1 d . . .
C26 C 0.3128(2) 0.18871(15) 0.4258(4) 0.0737(14) Uani 1 1 d . . .
H26 H 0.2994 0.1831 0.3595 0.088 Uiso 1 1 calc R . .
C27 C 0.37204(19) 0.17469(15) 0.4595(4) 0.0621(12) Uani 1 1 d . . .
H27 H 0.3993 0.1593 0.4147 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.82866(8) 0.15698(8) 0.31628(15) 0.1549(8) Uani 1 1 d . . .
N1 N 0.7062(2) 0.13807(19) 0.5968(4) 0.1135(17) Uani 1 1 d . . .
N2 N 0.8082(3) 0.1417(3) 0.5099(6) 0.168(3) Uani 1 1 d . . .
N3 N 0.61912(16) 0.15543(13) 0.4806(3) 0.0573(10) Uani 1 1 d . . .
N4 N 0.6748(2) 0.16510(15) 0.3345(3) 0.0809(13) Uani 1 1 d . . .
N5 N 0.46601(15) 0.11362(11) 0.5736(3) 0.0529(9) Uani 1 1 d . . .
O1 O 0.50729(18) 0.26976(13) 0.5280(3) 0.1063(12) Uani 1 1 d U . .
O2 O 0.55876(16) 0.23973(11) 0.6623(3) 0.0884(11) Uani 1 1 d . . .
O3 O 0.49268(17) 0.09104(12) 0.3706(3) 0.0852(10) Uani 1 1 d . . .
O4 O 0.58231(14) 0.05450(10) 0.4209(2) 0.0739(9) Uani 1 1 d . . .
O5 O 0.41426(14) 0.09079(10) 0.7401(2) 0.0719(9) Uani 1 1 d . . .
O6 O 0.45523(14) 0.02991(9) 0.6195(2) 0.0665(8) Uani 1 1 d . . .
S1 S 0.42394(5) 0.07421(4) 0.63757(9) 0.0567(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






































































Br1 C25 1.927(5) . ?
C1 N2 1.344(8) . ?
C1 N1 1.344(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(7) . ?
C2 N2 1.359(8) . ?
C2 Cl1 1.724(6) . ?
C3 N4 1.371(6) . ?
C3 C5 1.392(7) . ?
C4 N4 1.309(6) . ?
C4 N3 1.388(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(6) . ?
C5 N3 1.386(6) . ?
C6 N3 1.479(5) . ?
C6 C7 1.520(5) . ?
C6 C9 1.537(5) . ?
C6 H6 0.9800 . ?
C7 C10 1.513(6) . ?
C7 C8 1.538(5) . ?
C7 H7 0.9800 . ?
C8 N5 1.501(5) . ?
C8 C22 1.522(5) . ?
C8 H8 0.9800 . ?
C9 N5 1.458(5) . ?
C9 C13 1.519(6) . ?
C9 H9 0.9800 . ?
C10 O2 1.226(5) . ?
C10 O1 1.322(5) . ?
C11 C12 1.336(9) . ?
C11 O1 1.518(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O3 1.193(5) . ?
C13 O4 1.349(5) . ?
C14 O4 1.490(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.371(6) . ?
C15 C20 1.401(6) . ?
C15 S1 1.764(4) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 C21 1.542(8) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.379(6) . ?
C22 C27 1.394(6) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.352(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(7) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N5 S1 1.655(3) . ?
O5 S1 1.441(3) . ?
O6 S1 1.438(3) . ?



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


























































































































N2 C1 N1 129.7(7) . . ?
N2 C1 H1 115.1 . . ?
N1 C1 H1 115.1 . . ?
C3 C2 N2 121.2(6) . . ?
C3 C2 Cl1 123.1(6) . . ?
N2 C2 Cl1 115.6(5) . . ?
C2 C3 N4 132.6(6) . . ?
C2 C3 C5 115.2(6) . . ?
N4 C3 C5 112.1(4) . . ?
N4 C4 N3 114.2(5) . . ?
N4 C4 H4 122.9 . . ?
N3 C4 H4 122.9 . . ?
N1 C5 N3 126.7(5) . . ?
N1 C5 C3 128.4(5) . . ?
N3 C5 C3 104.8(5) . . ?
N3 C6 C7 114.3(3) . . ?
N3 C6 C9 114.3(3) . . ?
C7 C6 C9 105.4(3) . . ?
N3 C6 H6 107.5 . . ?
C7 C6 H6 107.5 . . ?
C9 C6 H6 107.5 . . ?
C10 C7 C6 113.4(4) . . ?
C10 C7 C8 110.4(3) . . ?
C6 C7 C8 102.9(3) . . ?
C10 C7 H7 110.0 . . ?
C6 C7 H7 110.0 . . ?
C8 C7 H7 110.0 . . ?
N5 C8 C22 112.9(3) . . ?
N5 C8 C7 101.0(3) . . ?
C22 C8 C7 113.9(3) . . ?
N5 C8 H8 109.5 . . ?
C22 C8 H8 109.5 . . ?
C7 C8 H8 109.5 . . ?
N5 C9 C13 110.5(3) . . ?
N5 C9 C6 102.5(3) . . ?
C13 C9 C6 112.9(3) . . ?
N5 C9 H9 110.2 . . ?
C13 C9 H9 110.2 . . ?
C6 C9 H9 110.2 . . ?
O2 C10 O1 122.9(5) . . ?
O2 C10 C7 124.4(5) . . ?
O1 C10 C7 112.6(5) . . ?
C12 C11 O1 110.3(7) . . ?
C12 C11 H11A 109.6 . . ?
O1 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
O1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 124.6(4) . . ?
O3 C13 C9 125.2(4) . . ?
O4 C13 C9 110.2(4) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.4(4) . . ?
C16 C15 S1 119.4(4) . . ?
C20 C15 S1 119.2(4) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 C21 120.2(7) . . ?
C17 C18 C21 120.8(7) . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 C8 120.7(4) . . ?
C27 C22 C8 119.9(4) . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 123.1(5) . . ?
C24 C25 Br1 121.0(5) . . ?
C26 C25 Br1 115.9(5) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
C26 C27 C22 121.5(4) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C5 N1 C1 109.3(5) . . ?
C1 N2 C2 116.2(5) . . ?
C5 N3 C4 105.2(4) . . ?
C5 N3 C6 126.0(4) . . ?
C4 N3 C6 128.6(4) . . ?
C4 N4 C3 103.6(4) . . ?
C9 N5 C8 113.4(3) . . ?
C9 N5 S1 119.4(3) . . ?
C8 N5 S1 119.4(3) . . ?
C10 O1 C11 115.7(5) . . ?
C13 O4 C14 114.4(4) . . ?
O6 S1 O5 120.24(18) . . ?
O6 S1 N5 105.13(17) . . ?
O5 S1 N5 109.26(18) . . ?
O6 S1 C15 108.6(2) . . ?
O5 S1 C15 107.4(2) . . ?
N5 S1 C15 105.24(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
































































































N2 C2 C3 N4 175.7(7) . . . . ?
Cl1 C2 C3 N4 -1.0(11) . . . . ?
N2 C2 C3 C5 -2.3(10) . . . . ?
Cl1 C2 C3 C5 -179.0(4) . . . . ?
C2 C3 C5 N1 -0.6(9) . . . . ?
N4 C3 C5 N1 -179.0(6) . . . . ?
C2 C3 C5 N3 178.5(5) . . . . ?
N4 C3 C5 N3 0.1(6) . . . . ?
N3 C6 C7 C10 -76.0(5) . . . . ?
C9 C6 C7 C10 157.7(4) . . . . ?
N3 C6 C7 C8 164.7(3) . . . . ?
C9 C6 C7 C8 38.4(4) . . . . ?
C10 C7 C8 N5 -155.8(4) . . . . ?
C6 C7 C8 N5 -34.5(4) . . . . ?
C10 C7 C8 C22 82.8(5) . . . . ?
C6 C7 C8 C22 -155.8(4) . . . . ?
N3 C6 C9 N5 -152.1(3) . . . . ?
C7 C6 C9 N5 -25.8(4) . . . . ?
N3 C6 C9 C13 -33.2(5) . . . . ?
C7 C6 C9 C13 93.1(4) . . . . ?
C6 C7 C10 O2 -39.0(6) . . . . ?
C8 C7 C10 O2 75.9(5) . . . . ?
C6 C7 C10 O1 145.0(4) . . . . ?
C8 C7 C10 O1 -100.1(4) . . . . ?
N5 C9 C13 O3 27.3(6) . . . . ?
C6 C9 C13 O3 -86.8(5) . . . . ?
N5 C9 C13 O4 -154.7(3) . . . . ?
C6 C9 C13 O4 91.2(4) . . . . ?
C20 C15 C16 C17 -1.8(7) . . . . ?
S1 C15 C16 C17 -179.8(4) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C16 C17 C18 C21 179.5(5) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C21 C18 C19 C20 178.7(5) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C16 C15 C20 C19 0.2(7) . . . . ?
S1 C15 C20 C19 178.2(4) . . . . ?
N5 C8 C22 C23 126.3(4) . . . . ?
C7 C8 C22 C23 -119.1(4) . . . . ?
N5 C8 C22 C27 -51.8(5) . . . . ?
C7 C8 C22 C27 62.7(5) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?
C8 C22 C23 C24 -177.6(4) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C23 C24 C25 Br1 178.3(4) . . . . ?
C24 C25 C26 C27 0.9(8) . . . . ?
Br1 C25 C26 C27 -178.7(3) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
C8 C22 C27 C26 177.2(4) . . . . ?
N3 C5 N1 C1 -176.7(6) . . . . ?
C3 C5 N1 C1 2.2(9) . . . . ?
N2 C1 N1 C5 -1.3(13) . . . . ?
N1 C1 N2 C2 -1.2(15) . . . . ?
C3 C2 N2 C1 3.1(12) . . . . ?
Cl1 C2 N2 C1 -180.0(7) . . . . ?
N1 C5 N3 C4 179.7(5) . . . . ?
C3 C5 N3 C4 0.5(5) . . . . ?
N1 C5 N3 C6 -5.0(8) . . . . ?
C3 C5 N3 C6 175.8(4) . . . . ?
N4 C4 N3 C5 -1.1(6) . . . . ?
N4 C4 N3 C6 -176.2(4) . . . . ?
C7 C6 N3 C5 141.4(4) . . . . ?
C9 C6 N3 C5 -97.1(5) . . . . ?
C7 C6 N3 C4 -44.4(6) . . . . ?
C9 C6 N3 C4 77.1(5) . . . . ?
N3 C4 N4 C3 1.1(6) . . . . ?
C2 C3 N4 C4 -178.8(7) . . . . ?
C5 C3 N4 C4 -0.7(6) . . . . ?
C13 C9 N5 C8 -117.2(4) . . . . ?
C6 C9 N5 C8 3.4(4) . . . . ?
C13 C9 N5 S1 93.8(4) . . . . ?
C6 C9 N5 S1 -145.6(3) . . . . ?
C22 C8 N5 C9 141.8(4) . . . . ?
C7 C8 N5 C9 19.7(4) . . . . ?
C22 C8 N5 S1 -69.2(4) . . . . ?
C7 C8 N5 S1 168.7(3) . . . . ?
O2 C10 O1 C11 -6.0(7) . . . . ?
C7 C10 O1 C11 170.2(5) . . . . ?
C12 C11 O1 C10 174.5(7) . . . . ?
O3 C13 O4 C14 0.2(6) . . . . ?
C9 C13 O4 C14 -177.9(4) . . . . ?
C9 N5 S1 O6 -18.4(3) . . . . ?
C8 N5 S1 O6 -165.6(3) . . . . ?
C9 N5 S1 O5 111.9(3) . . . . ?
C8 N5 S1 O5 -35.3(3) . . . . ?
C9 N5 S1 C15 -133.0(3) . . . . ?
C8 N5 S1 C15 79.8(3) . . . . ?
C16 C15 S1 O6 130.4(4) . . . . ?
C20 C15 S1 O6 -47.7(4) . . . . ?
C16 C15 S1 O5 -1.1(4) . . . . ?
C20 C15 S1 O5 -179.2(3) . . . . ?
C16 C15 S1 N5 -117.4(4) . . . . ?
C20 C15 S1 N5 64.5(4) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.339

_refine_diff_density_min         -0.316

_refine_diff_density_rms         0.040

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.007 1225.4 150.4
2 0.500 0.500 -0.006 1225.4 150.4
_platon_squeeze_details          
; ?
;
_database_code_depnum_ccdc_archive 'CCDC 1016261'
