# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2013

#######################################################################
#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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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.
#
data_a
#TrackingRef '- BEC.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H14 N4 O2 S, C H Cl3'
_chemical_formula_sum            'C27 H15 Cl3 N4 O2 S'
_chemical_formula_weight         565.84

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'

_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                   7.4931(15)
_cell_length_b                   10.855(2)
_cell_length_c                   15.270(3)
_cell_angle_alpha                86.57(3)
_cell_angle_beta                 88.50(3)
_cell_angle_gamma                79.38(3)
_cell_volume                     1218.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3491
_cell_measurement_theta_min      1.3361
_cell_measurement_theta_max      27.4523

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13838
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5535
_reflns_number_gt                3851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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^)+(0.0359P)^2^+1.7235P] 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         5535
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
Cl1 Cl -0.08084(18) 0.93331(13) 0.89202(9) 0.0512(4) Uani 1 1 d . . .
Cl2 Cl 0.27693(19) 0.79440(13) 0.93348(9) 0.0519(4) Uani 1 1 d . . .
Cl3 Cl 0.19340(17) 0.88698(11) 0.75522(8) 0.0397(3) Uani 1 1 d . . .
C1 C 0.3987(5) -0.3770(4) 0.3246(3) 0.0252(9) Uani 1 1 d . . .
C2 C 0.3289(5) -0.4422(4) 0.3941(3) 0.0286(10) Uani 1 1 d . . .
H2A H 0.2801 -0.4009 0.4448 0.034 Uiso 1 1 calc R . .
C3 C 0.3319(6) -0.5692(4) 0.3876(3) 0.0316(10) Uani 1 1 d . . .
H3A H 0.2853 -0.6153 0.4349 0.038 Uiso 1 1 calc R . .
C4 C 0.4016(6) -0.6307(4) 0.3136(3) 0.0351(11) Uani 1 1 d . . .
H4A H 0.4040 -0.7182 0.3113 0.042 Uiso 1 1 calc R . .
C5 C 0.4673(6) -0.5659(4) 0.2437(3) 0.0315(10) Uani 1 1 d . . .
H5A H 0.5130 -0.6079 0.1927 0.038 Uiso 1 1 calc R . .
C6 C 0.4661(5) -0.4376(4) 0.2483(3) 0.0256(9) Uani 1 1 d . . .
C7 C 0.5167(5) -0.3430(4) 0.1870(3) 0.0259(9) Uani 1 1 d . . .
C8 C 0.5919(6) -0.3463(5) 0.1026(3) 0.0341(11) Uani 1 1 d . . .
H8A H 0.6167 -0.4231 0.0740 0.041 Uiso 1 1 calc R . .
C9 C 0.6297(6) -0.2391(5) 0.0613(3) 0.0374(11) Uani 1 1 d . . .
H9A H 0.6812 -0.2413 0.0038 0.045 Uiso 1 1 calc R . .
C10 C 0.5930(6) -0.1259(4) 0.1033(3) 0.0346(11) Uani 1 1 d . . .
H10A H 0.6208 -0.0521 0.0736 0.042 Uiso 1 1 calc R . .
C11 C 0.5174(5) -0.1185(4) 0.1869(3) 0.0287(10) Uani 1 1 d . . .
H11A H 0.4932 -0.0413 0.2151 0.034 Uiso 1 1 calc R . .
C12 C 0.4786(5) -0.2277(4) 0.2276(3) 0.0248(9) Uani 1 1 d . . .
C13 C 0.3509(5) -0.1577(4) 0.3745(3) 0.0237(9) Uani 1 1 d . . .
C14 C 0.3932(5) -0.1833(4) 0.4621(3) 0.0276(9) Uani 1 1 d . . .
H14A H 0.4621 -0.2628 0.4803 0.033 Uiso 1 1 calc R . .
C15 C 0.3372(6) -0.0953(4) 0.5238(3) 0.0294(10) Uani 1 1 d . . .
H15A H 0.3649 -0.1154 0.5839 0.035 Uiso 1 1 calc R . .
C16 C 0.2394(5) 0.0236(4) 0.4975(3) 0.0280(10) Uani 1 1 d . . .
C17 C 0.1992(6) 0.0498(4) 0.4087(3) 0.0320(10) Uani 1 1 d . . .
H17A H 0.1345 0.1303 0.3898 0.038 Uiso 1 1 calc R . .
C18 C 0.2524(6) -0.0396(4) 0.3484(3) 0.0284(10) Uani 1 1 d . . .
H18A H 0.2218 -0.0209 0.2885 0.034 Uiso 1 1 calc R . .
C19 C 0.1862(5) 0.1152(4) 0.5621(3) 0.0302(10) Uani 1 1 d . . .
C20 C 0.1431(6) 0.1899(4) 0.6161(3) 0.0316(10) Uani 1 1 d . . .
C21 C 0.0958(5) 0.4008(4) 0.6774(3) 0.0253(9) Uani 1 1 d . . .
C22 C 0.0854(5) 0.2711(4) 0.6860(3) 0.0272(10) Uani 1 1 d . . .
C23 C 0.0195(5) 0.2268(4) 0.7644(3) 0.0299(10) Uani 1 1 d . . .
H23A H 0.0179 0.1396 0.7731 0.036 Uiso 1 1 calc R . .
C24 C -0.0452(6) 0.3060(4) 0.8318(3) 0.0304(10) Uani 1 1 d . . .
H24A H -0.0941 0.2722 0.8840 0.037 Uiso 1 1 calc R . .
C25 C -0.0392(5) 0.4309(4) 0.8237(3) 0.0274(9) Uani 1 1 d . . .
C26 C 0.0336(5) 0.4839(4) 0.7464(3) 0.0245(9) Uani 1 1 d . . .
C27 C 0.1070(6) 0.8268(4) 0.8539(3) 0.0360(11) Uani 1 1 d . . .
H27A H 0.0662 0.7467 0.8423 0.043 Uiso 1 1 calc R . .
S1 S 0.14274(16) 0.60371(11) 0.62980(8) 0.0363(3) Uani 1 1 d . . .
O1 O -0.1987(7) 0.4630(4) 0.9534(3) 0.0836(16) Uani 1 1 d . . .
O2 O -0.1036(7) 0.6171(4) 0.8921(3) 0.0810(15) Uani 1 1 d . . .
N1 N 0.1591(5) 0.4592(3) 0.6071(2) 0.0309(8) Uani 1 1 d . . .
N2 N 0.0549(5) 0.6028(3) 0.7272(2) 0.0306(8) Uani 1 1 d . . .
N3 N -0.1158(6) 0.5080(4) 0.8955(3) 0.0412(10) Uani 1 1 d . . .
N4 N 0.4059(5) -0.2489(3) 0.3120(2) 0.0264(8) Uani 1 1 d . . .

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
Cl1 0.0540(8) 0.0488(8) 0.0467(8) 0.0006(6) 0.0157(6) -0.0017(6)
Cl2 0.0625(9) 0.0484(8) 0.0435(8) 0.0028(6) -0.0126(6) -0.0062(7)
Cl3 0.0495(7) 0.0330(7) 0.0360(7) -0.0003(5) 0.0086(5) -0.0073(5)
C1 0.021(2) 0.026(2) 0.028(2) -0.0067(18) 0.0001(17) 0.0001(17)
C2 0.025(2) 0.035(3) 0.026(2) -0.0056(19) 0.0028(17) -0.0035(18)
C3 0.030(2) 0.028(2) 0.037(3) 0.000(2) -0.0008(19) -0.0067(19)
C4 0.034(2) 0.025(2) 0.044(3) -0.001(2) -0.003(2) -0.0003(19)
C5 0.029(2) 0.028(2) 0.036(3) -0.012(2) -0.0006(19) 0.0012(19)
C6 0.023(2) 0.028(2) 0.024(2) -0.0054(18) -0.0015(16) 0.0003(17)
C7 0.020(2) 0.032(2) 0.025(2) -0.0089(19) -0.0002(16) -0.0023(17)
C8 0.030(2) 0.042(3) 0.030(2) -0.010(2) 0.0031(19) -0.003(2)
C9 0.034(3) 0.051(3) 0.027(2) -0.002(2) 0.0058(19) -0.009(2)
C10 0.035(3) 0.037(3) 0.033(3) 0.007(2) 0.0015(19) -0.012(2)
C11 0.026(2) 0.028(2) 0.032(2) -0.0012(19) -0.0009(18) -0.0040(18)
C12 0.027(2) 0.029(2) 0.018(2) -0.0016(18) -0.0010(16) -0.0030(18)
C13 0.021(2) 0.026(2) 0.024(2) -0.0064(18) 0.0022(16) -0.0038(17)
C14 0.025(2) 0.028(2) 0.029(2) -0.0009(19) 0.0022(17) -0.0053(18)
C15 0.033(2) 0.038(3) 0.019(2) -0.0045(19) 0.0013(17) -0.011(2)
C16 0.024(2) 0.027(2) 0.035(2) -0.0113(19) 0.0059(18) -0.0052(17)
C17 0.026(2) 0.029(3) 0.040(3) -0.005(2) 0.0010(19) -0.0022(18)
C18 0.033(2) 0.028(2) 0.025(2) -0.0042(19) -0.0021(18) -0.0061(19)
C19 0.025(2) 0.035(3) 0.031(2) -0.008(2) 0.0057(18) -0.0060(19)
C20 0.030(2) 0.030(2) 0.036(3) -0.006(2) 0.0024(19) -0.0062(19)
C21 0.017(2) 0.030(2) 0.030(2) -0.0052(19) 0.0029(16) -0.0037(17)
C22 0.022(2) 0.028(2) 0.031(2) -0.0070(19) -0.0019(17) -0.0026(17)
C23 0.028(2) 0.024(2) 0.037(3) -0.005(2) -0.0013(19) -0.0032(18)
C24 0.028(2) 0.033(3) 0.030(2) 0.002(2) -0.0007(18) -0.0063(19)
C25 0.028(2) 0.029(2) 0.027(2) -0.0097(19) 0.0012(17) -0.0083(18)
C26 0.019(2) 0.025(2) 0.030(2) -0.0041(18) 0.0027(17) -0.0036(16)
C27 0.046(3) 0.030(3) 0.035(3) -0.003(2) 0.003(2) -0.012(2)
S1 0.0423(7) 0.0334(7) 0.0350(7) -0.0025(5) 0.0077(5) -0.0128(5)
O1 0.140(4) 0.055(3) 0.064(3) -0.030(2) 0.070(3) -0.041(3)
O2 0.132(4) 0.053(3) 0.074(3) -0.043(2) 0.065(3) -0.055(3)
N1 0.0278(19) 0.033(2) 0.033(2) -0.0047(17) 0.0033(16) -0.0084(16)
N2 0.030(2) 0.026(2) 0.037(2) -0.0064(17) 0.0027(16) -0.0079(16)
N3 0.052(3) 0.039(3) 0.038(2) -0.017(2) 0.0196(19) -0.020(2)
N4 0.0329(19) 0.0230(19) 0.0235(19) -0.0050(15) 0.0032(15) -0.0047(15)

_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
Cl1 C27 1.759(5) . ?
Cl2 C27 1.757(5) . ?
Cl3 C27 1.761(5) . ?
C1 C2 1.385(6) . ?
C1 N4 1.403(5) . ?
C1 C6 1.408(5) . ?
C2 C3 1.384(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.444(6) . ?
C7 C8 1.392(6) . ?
C7 C12 1.409(6) . ?
C8 C9 1.363(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 N4 1.408(5) . ?
C13 C14 1.383(6) . ?
C13 C18 1.397(6) . ?
C13 N4 1.415(5) . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.403(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(6) . ?
C16 C19 1.439(6) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.189(6) . ?
C20 C22 1.432(6) . ?
C21 N1 1.335(5) . ?
C21 C22 1.422(6) . ?
C21 C26 1.441(5) . ?
C22 C23 1.377(6) . ?
C23 C24 1.400(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.422(6) . ?
C25 N3 1.460(5) . ?
C26 N2 1.344(5) . ?
C27 H27A 1.0000 . ?
S1 N1 1.609(4) . ?
S1 N2 1.611(4) . ?
O1 N3 1.199(5) . ?
O2 N3 1.203(5) . ?

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 N4 130.3(4) . . ?
C2 C1 C6 120.8(4) . . ?
N4 C1 C6 108.8(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 133.3(4) . . ?
C1 C6 C7 107.1(4) . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 C6 133.5(4) . . ?
C12 C7 C6 107.4(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 H11A 121.3 . . ?
C10 C11 H11A 121.3 . . ?
C11 C12 N4 129.8(4) . . ?
C11 C12 C7 121.8(4) . . ?
N4 C12 C7 108.3(4) . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 N4 120.9(4) . . ?
C18 C13 N4 120.3(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 C19 122.0(4) . . ?
C15 C16 C19 119.3(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C20 C19 C16 179.2(5) . . ?
C19 C20 C22 174.8(5) . . ?
N1 C21 C22 125.6(4) . . ?
N1 C21 C26 112.9(4) . . ?
C22 C21 C26 121.5(4) . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C20 121.5(4) . . ?
C21 C22 C20 121.1(4) . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 N3 117.6(4) . . ?
C26 C25 N3 121.7(4) . . ?
N2 C26 C25 129.4(4) . . ?
N2 C26 C21 113.4(4) . . ?
C25 C26 C21 117.2(4) . . ?
Cl2 C27 Cl1 110.5(3) . . ?
Cl2 C27 Cl3 110.3(3) . . ?
Cl1 C27 Cl3 110.4(2) . . ?
Cl2 C27 H27A 108.5 . . ?
Cl1 C27 H27A 108.5 . . ?
Cl3 C27 H27A 108.5 . . ?
N1 S1 N2 101.58(19) . . ?
C21 N1 S1 106.4(3) . . ?
C26 N2 S1 105.7(3) . . ?
O1 N3 O2 121.7(4) . . ?
O1 N3 C25 119.2(4) . . ?
O2 N3 C25 118.9(4) . . ?
C1 N4 C12 108.4(3) . . ?
C1 N4 C13 125.3(3) . . ?
C12 N4 C13 126.3(3) . . ?

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
N4 C1 C2 C3 177.0(4) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
N4 C1 C6 C5 -177.9(3) . . . . ?
C2 C1 C6 C7 176.2(4) . . . . ?
N4 C1 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -3.2(8) . . . . ?
C1 C6 C7 C8 179.1(4) . . . . ?
C5 C6 C7 C12 177.6(4) . . . . ?
C1 C6 C7 C12 0.0(4) . . . . ?
C12 C7 C8 C9 0.9(6) . . . . ?
C6 C7 C8 C9 -178.1(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 N4 178.5(4) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C8 C7 C12 C11 -1.5(6) . . . . ?
C6 C7 C12 C11 177.8(4) . . . . ?
C8 C7 C12 N4 -179.4(3) . . . . ?
C6 C7 C12 N4 -0.1(4) . . . . ?
C18 C13 C14 C15 1.1(6) . . . . ?
N4 C13 C14 C15 -178.9(4) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C14 C15 C16 C19 -178.3(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C19 C16 C17 C18 179.8(4) . . . . ?
C16 C17 C18 C13 -1.3(7) . . . . ?
C14 C13 C18 C17 0.3(6) . . . . ?
N4 C13 C18 C17 -179.7(4) . . . . ?
C17 C16 C19 C20 176(100) . . . . ?
C15 C16 C19 C20 -5(37) . . . . ?
C16 C19 C20 C22 -43(40) . . . . ?
N1 C21 C22 C23 178.6(4) . . . . ?
C26 C21 C22 C23 -2.3(6) . . . . ?
N1 C21 C22 C20 -0.7(6) . . . . ?
C26 C21 C22 C20 178.3(4) . . . . ?
C19 C20 C22 C23 5(5) . . . . ?
C19 C20 C22 C21 -175(5) . . . . ?
C21 C22 C23 C24 3.7(6) . . . . ?
C20 C22 C23 C24 -177.0(4) . . . . ?
C22 C23 C24 C25 -2.5(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C23 C24 C25 N3 177.7(4) . . . . ?
C24 C25 C26 N2 -178.3(4) . . . . ?
N3 C25 C26 N2 4.0(7) . . . . ?
C24 C25 C26 C21 1.4(6) . . . . ?
N3 C25 C26 C21 -176.4(4) . . . . ?
N1 C21 C26 N2 -1.3(5) . . . . ?
C22 C21 C26 N2 179.5(4) . . . . ?
N1 C21 C26 C25 179.0(4) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C22 C21 N1 S1 -179.8(3) . . . . ?
C26 C21 N1 S1 1.0(4) . . . . ?
N2 S1 N1 C21 -0.5(3) . . . . ?
C25 C26 N2 S1 -179.5(4) . . . . ?
C21 C26 N2 S1 0.8(4) . . . . ?
N1 S1 N2 C26 -0.2(3) . . . . ?
C24 C25 N3 O1 -8.5(7) . . . . ?
C26 C25 N3 O1 169.3(5) . . . . ?
C24 C25 N3 O2 176.1(5) . . . . ?
C26 C25 N3 O2 -6.1(7) . . . . ?
C2 C1 N4 C12 -175.8(4) . . . . ?
C6 C1 N4 C12 -0.1(4) . . . . ?
C2 C1 N4 C13 4.8(7) . . . . ?
C6 C1 N4 C13 -179.6(4) . . . . ?
C11 C12 N4 C1 -177.6(4) . . . . ?
C7 C12 N4 C1 0.1(4) . . . . ?
C11 C12 N4 C13 1.8(7) . . . . ?
C7 C12 N4 C13 179.5(4) . . . . ?
C14 C13 N4 C1 42.0(6) . . . . ?
C18 C13 N4 C1 -138.0(4) . . . . ?
C14 C13 N4 C12 -137.3(4) . . . . ?
C18 C13 N4 C12 42.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.077


_database_code_depnum_ccdc_archive 'CCDC 865411'