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

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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_Ligand

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 N4 O S'
_chemical_formula_weight         424.51

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'
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'
H H 0.0000 0.0000 '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                   6.2396(12)
_cell_length_b                   10.686(2)
_cell_length_c                   16.230(3)
_cell_angle_alpha                93.23(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                101.83(3)
_cell_volume                     1054.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3290
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      30.62

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15308
_diffrn_reflns_av_R_equivalents  0.2049
_diffrn_reflns_av_sigmaI/netI    0.2691
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         34.74
_reflns_number_total             7861
_reflns_number_gt                2235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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^)+(0.0450P)^2^+0.0000P] 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         7861
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_restrained_S_all      0.827
_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
C1 C 0.0910(8) 0.9095(5) 0.6118(3) 0.0774(15) Uani 1 1 d . . .
H1 H 0.0948 0.9675 0.6570 0.093 Uiso 1 1 calc R . .
C2 C 0.2770(9) 0.8804(7) 0.5863(3) 0.111(2) Uani 1 1 d . . .
H2 H 0.4123 0.9210 0.6123 0.133 Uiso 1 1 calc R . .
C3 C 0.2656(7) 0.7891(6) 0.5205(3) 0.0903(19) Uani 1 1 d . . .
H3 H 0.3919 0.7648 0.5037 0.108 Uiso 1 1 calc R . .
C4 C 0.0663(6) 0.7362(4) 0.48143(19) 0.0401(8) Uani 1 1 d . . .
C5 C -0.1000(8) 0.8526(5) 0.5705(3) 0.0772(15) Uani 1 1 d . . .
H5 H -0.2274 0.8755 0.5873 0.093 Uiso 1 1 calc R . .
C6 C 0.0322(6) 0.6362(4) 0.4075(2) 0.0441(8) Uani 1 1 d . . .
H6A H -0.0329 0.5531 0.4261 0.053 Uiso 1 1 calc R . .
H6B H -0.0713 0.6579 0.3664 0.053 Uiso 1 1 calc R . .
C7 C 0.3332(6) 0.5161(4) 0.3826(2) 0.0450(9) Uani 1 1 d . . .
H7A H 0.2737 0.4749 0.4303 0.054 Uiso 1 1 calc R . .
H7B H 0.4898 0.5469 0.3953 0.054 Uiso 1 1 calc R . .
C8 C 0.2973(6) 0.4172(3) 0.3091(2) 0.0425(9) Uani 1 1 d . . .
C9 C 0.0951(6) 0.3775(4) 0.2651(3) 0.0542(10) Uani 1 1 d . . .
H9 H -0.0248 0.4105 0.2801 0.065 Uiso 1 1 calc R . .
C10 C 0.0738(8) 0.2876(5) 0.1983(3) 0.0687(12) Uani 1 1 d . . .
H10 H -0.0602 0.2593 0.1677 0.082 Uiso 1 1 calc R . .
C11 C 0.2519(9) 0.2423(5) 0.1789(3) 0.0743(14) Uani 1 1 d . . .
H11 H 0.2427 0.1834 0.1337 0.089 Uiso 1 1 calc R . .
C12 C 0.4431(8) 0.2823(5) 0.2249(4) 0.0803(16) Uani 1 1 d . . .
H12 H 0.5619 0.2471 0.2112 0.096 Uiso 1 1 calc R . .
C13 C 0.3263(5) 0.7167(3) 0.31547(19) 0.0354(7) Uani 1 1 d . . .
C14 C 0.2483(5) 0.8316(3) 0.3057(2) 0.0396(8) Uani 1 1 d . . .
H14 H 0.1291 0.8453 0.3340 0.047 Uiso 1 1 calc R . .
C15 C 0.3448(6) 0.9229(4) 0.2556(2) 0.0426(8) Uani 1 1 d . . .
H15 H 0.2911 0.9975 0.2515 0.051 Uiso 1 1 calc R . .
C16 C 0.5218(5) 0.9063(3) 0.21040(19) 0.0355(7) Uani 1 1 d . . .
C17 C 0.5987(5) 0.7922(3) 0.21686(18) 0.0340(7) Uani 1 1 d . . .
C18 C 0.5004(5) 0.7001(3) 0.26911(19) 0.0361(7) Uani 1 1 d . . .
H18 H 0.5536 0.6253 0.2729 0.043 Uiso 1 1 calc R . .
C19 C 0.7736(5) 0.7650(3) 0.16474(18) 0.0354(7) Uani 1 1 d . . .
C20 C 1.0389(6) 0.7995(4) 0.07734(18) 0.0401(8) Uani 1 1 d . . .
C21 C 1.0479(5) 0.6725(4) 0.0950(2) 0.0386(8) Uani 1 1 d . . .
C22 C 1.1985(6) 0.6098(4) 0.0596(2) 0.0490(9) Uani 1 1 d . . .
H22 H 1.2007 0.5254 0.0701 0.059 Uiso 1 1 calc R . .
C23 C 1.3449(6) 0.6761(4) 0.0084(2) 0.0542(10) Uani 1 1 d . . .
H23 H 1.4491 0.6366 -0.0146 0.065 Uiso 1 1 calc R . .
C24 C 1.3375(6) 0.8027(4) -0.0092(2) 0.0530(10) Uani 1 1 d . . .
H24 H 1.4351 0.8449 -0.0446 0.064 Uiso 1 1 calc R . .
C25 C 1.1873(6) 0.8659(4) 0.0252(2) 0.0493(9) Uani 1 1 d . . .
H25 H 1.1851 0.9501 0.0141 0.059 Uiso 1 1 calc R . .
N1 N -0.1193(5) 0.7638(4) 0.5058(2) 0.0628(10) Uani 1 1 d . . .
N2 N 0.2319(5) 0.6261(3) 0.36861(17) 0.0428(7) Uani 1 1 d . . .
N3 N 0.4731(5) 0.3710(4) 0.2900(2) 0.0660(10) Uani 1 1 d . . .
N4 N 0.8810(4) 0.8506(3) 0.11902(16) 0.0397(7) Uani 1 1 d . . .
O1 O 0.6140(4) 1.0027(2) 0.16310(16) 0.0498(7) Uani 1 1 d . . .
H1A H 0.7350 0.9922 0.1509 0.075 Uiso 1 1 calc R . .
S1 S 0.84677(16) 0.61605(10) 0.16173(6) 0.0437(3) 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
C1 0.096(4) 0.093(4) 0.048(2) -0.027(2) 0.003(2) 0.040(3)
C2 0.092(4) 0.163(7) 0.071(3) -0.068(4) -0.029(3) 0.045(4)
C3 0.060(3) 0.137(5) 0.074(3) -0.060(3) -0.017(2) 0.043(3)
C4 0.048(2) 0.044(2) 0.0310(15) 0.0035(13) 0.0109(14) 0.0126(18)
C5 0.073(3) 0.089(4) 0.077(3) -0.028(3) 0.015(3) 0.040(3)
C6 0.047(2) 0.043(2) 0.0409(17) 0.0007(15) 0.0127(15) 0.0037(18)
C7 0.059(2) 0.043(2) 0.0345(16) 0.0103(14) 0.0094(15) 0.0119(18)
C8 0.054(2) 0.039(2) 0.0413(17) 0.0109(15) 0.0137(16) 0.0194(19)
C9 0.060(3) 0.051(3) 0.056(2) -0.0072(18) 0.003(2) 0.027(2)
C10 0.084(3) 0.060(3) 0.060(3) -0.011(2) 0.004(2) 0.015(3)
C11 0.089(4) 0.056(3) 0.073(3) -0.022(2) 0.026(3) 0.007(3)
C12 0.073(3) 0.053(3) 0.120(4) -0.023(3) 0.036(3) 0.022(3)
C13 0.043(2) 0.0308(19) 0.0311(14) -0.0031(12) 0.0025(13) 0.0058(16)
C14 0.045(2) 0.038(2) 0.0360(15) -0.0077(14) 0.0079(14) 0.0126(17)
C15 0.056(2) 0.035(2) 0.0401(17) -0.0006(14) 0.0061(16) 0.0168(18)
C16 0.049(2) 0.0229(17) 0.0319(14) -0.0005(12) 0.0019(14) 0.0028(15)
C17 0.0390(19) 0.0317(19) 0.0306(14) -0.0002(12) 0.0020(13) 0.0071(16)
C18 0.043(2) 0.0322(19) 0.0345(15) -0.0010(12) 0.0048(14) 0.0105(16)
C19 0.045(2) 0.0293(18) 0.0322(15) -0.0018(12) 0.0013(14) 0.0092(16)
C20 0.048(2) 0.046(2) 0.0261(14) 0.0062(13) 0.0018(14) 0.0076(17)
C21 0.0345(19) 0.045(2) 0.0355(16) 0.0029(14) 0.0111(14) 0.0034(16)
C22 0.051(2) 0.052(2) 0.0458(19) -0.0051(16) 0.0078(17) 0.0167(19)
C23 0.051(2) 0.072(3) 0.0414(19) -0.0086(18) 0.0098(17) 0.019(2)
C24 0.057(2) 0.070(3) 0.0311(16) 0.0041(17) 0.0104(16) 0.009(2)
C25 0.058(2) 0.050(3) 0.0388(17) 0.0095(16) 0.0071(17) 0.007(2)
N1 0.059(2) 0.074(3) 0.056(2) -0.0171(18) 0.0127(17) 0.0196(19)
N2 0.0581(19) 0.0327(17) 0.0397(14) -0.0020(12) 0.0188(13) 0.0113(15)
N3 0.059(2) 0.061(3) 0.084(3) -0.003(2) 0.0175(19) 0.0235(19)
N4 0.0489(18) 0.0370(18) 0.0337(13) -0.0008(12) 0.0063(12) 0.0105(14)
O1 0.0698(19) 0.0319(14) 0.0503(14) 0.0081(11) 0.0180(13) 0.0111(13)
S1 0.0554(6) 0.0396(5) 0.0392(4) 0.0030(3) 0.0133(4) 0.0139(5)

_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 C5 1.340(6) . ?
C1 C2 1.345(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.330(4) . ?
C4 C6 1.536(5) . ?
C5 N1 1.358(6) . ?
C5 H5 0.9300 . ?
C6 N2 1.452(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.466(4) . ?
C7 C8 1.522(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.338(4) . ?
C8 C9 1.384(5) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.347(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.345(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.356(6) . ?
C12 H12 0.9300 . ?
C13 C18 1.394(4) . ?
C13 N2 1.397(4) . ?
C13 C14 1.424(5) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(4) . ?
C15 H15 0.9300 . ?
C16 O1 1.371(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.405(4) . ?
C17 C19 1.486(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.313(4) . ?
C19 S1 1.742(3) . ?
C20 C25 1.404(5) . ?
C20 N4 1.410(4) . ?
C20 C21 1.415(5) . ?
C21 C22 1.393(5) . ?
C21 S1 1.745(3) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1 H1A 0.8200 . ?

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
C5 C1 C2 118.4(4) . . ?
C5 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
N1 C4 C3 122.6(3) . . ?
N1 C4 C6 113.7(3) . . ?
C3 C4 C6 123.7(3) . . ?
C1 C5 N1 124.2(4) . . ?
C1 C5 H5 117.9 . . ?
N1 C5 H5 117.9 . . ?
N2 C6 C4 114.2(3) . . ?
N2 C6 H6A 108.7 . . ?
C4 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 C8 113.7(3) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C9 122.2(3) . . ?
N3 C8 C7 115.8(3) . . ?
C9 C8 C7 122.0(3) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 N3 123.9(4) . . ?
C11 C12 H12 118.1 . . ?
N3 C12 H12 118.1 . . ?
C18 C13 N2 122.3(3) . . ?
C18 C13 C14 116.3(3) . . ?
N2 C13 C14 121.4(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
O1 C16 C15 118.6(3) . . ?
O1 C16 C17 123.3(3) . . ?
C15 C16 C17 118.2(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C19 119.9(3) . . ?
C16 C17 C19 120.2(3) . . ?
C13 C18 C17 122.5(3) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N4 C19 C17 122.4(3) . . ?
N4 C19 S1 116.5(2) . . ?
C17 C19 S1 121.1(3) . . ?
C25 C20 N4 125.5(3) . . ?
C25 C20 C21 120.0(3) . . ?
N4 C20 C21 114.5(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 S1 129.3(3) . . ?
C20 C21 S1 109.6(2) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 118.3(4) . . ?
C24 C25 H25 120.9 . . ?
C20 C25 H25 120.9 . . ?
C4 N1 C5 116.5(4) . . ?
C13 N2 C6 121.4(3) . . ?
C13 N2 C7 118.9(3) . . ?
C6 N2 C7 119.6(3) . . ?
C8 N3 C12 116.4(4) . . ?
C19 N4 C20 110.2(3) . . ?
C16 O1 H1A 109.5 . . ?
C19 S1 C21 89.22(17) . . ?

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
C5 C1 C2 C3 -2.6(10) . . . . ?
C1 C2 C3 C4 3.1(10) . . . . ?
C2 C3 C4 N1 -3.1(8) . . . . ?
C2 C3 C4 C6 179.1(5) . . . . ?
C2 C1 C5 N1 2.3(9) . . . . ?
N1 C4 C6 N2 166.9(3) . . . . ?
C3 C4 C6 N2 -15.2(6) . . . . ?
N2 C7 C8 N3 136.4(3) . . . . ?
N2 C7 C8 C9 -43.8(5) . . . . ?
N3 C8 C9 C10 -0.7(6) . . . . ?
C7 C8 C9 C10 179.5(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 N3 -2.3(8) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
N2 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 O1 -178.4(3) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
O1 C16 C17 C18 177.6(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
O1 C16 C17 C19 -6.2(5) . . . . ?
C15 C16 C17 C19 174.8(3) . . . . ?
N2 C13 C18 C17 -178.7(3) . . . . ?
C14 C13 C18 C17 1.4(5) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C19 C17 C18 C13 -175.9(3) . . . . ?
C18 C17 C19 N4 -175.3(3) . . . . ?
C16 C17 C19 N4 8.5(5) . . . . ?
C18 C17 C19 S1 4.5(4) . . . . ?
C16 C17 C19 S1 -171.7(2) . . . . ?
C25 C20 C21 C22 -1.8(5) . . . . ?
N4 C20 C21 C22 -178.8(3) . . . . ?
C25 C20 C21 S1 179.4(3) . . . . ?
N4 C20 C21 S1 2.4(4) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
S1 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C20 -1.1(5) . . . . ?
N4 C20 C25 C24 178.0(3) . . . . ?
C21 C20 C25 C24 1.4(5) . . . . ?
C3 C4 N1 C5 2.6(7) . . . . ?
C6 C4 N1 C5 -179.4(4) . . . . ?
C1 C5 N1 C4 -2.2(8) . . . . ?
C18 C13 N2 C6 -171.3(3) . . . . ?
C14 C13 N2 C6 8.5(5) . . . . ?
C18 C13 N2 C7 6.3(5) . . . . ?
C14 C13 N2 C7 -173.8(3) . . . . ?
C4 C6 N2 C13 -77.3(4) . . . . ?
C4 C6 N2 C7 105.1(4) . . . . ?
C8 C7 N2 C13 -72.8(4) . . . . ?
C8 C7 N2 C6 104.8(3) . . . . ?
C9 C8 N3 C12 -0.1(6) . . . . ?
C7 C8 N3 C12 179.7(4) . . . . ?
C11 C12 N3 C8 1.6(8) . . . . ?
C17 C19 N4 C20 179.1(3) . . . . ?
S1 C19 N4 C20 -0.7(3) . . . . ?
C25 C20 N4 C19 -177.9(3) . . . . ?
C21 C20 N4 C19 -1.1(4) . . . . ?
N4 C19 S1 C21 1.8(3) . . . . ?
C17 C19 S1 C21 -178.1(3) . . . . ?
C22 C21 S1 C19 179.1(4) . . . . ?
C20 C21 S1 C19 -2.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        34.74
_diffrn_measured_fraction_theta_full 0.866
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 940069'