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


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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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data_bjr-3
_database_code_depnum_ccdc_archive 'CCDC 883813'
#TrackingRef 'bjr-3.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H11 N3 S'
_chemical_formula_weight         265.33
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'
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   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.5763(4)
_cell_length_b                   11.3553(5)
_cell_length_c                   14.2144(7)
_cell_angle_alpha                88.862(4)
_cell_angle_beta                 73.880(4)
_cell_angle_gamma                85.889(4)
_cell_volume                     1326.44(11)
_cell_formula_units_Z            4
_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          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94226
_exptl_absorpt_correction_T_max  1.00000
_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            11191
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         28.95
_reflns_number_total             6000
_reflns_number_gt                4475
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^ > 2\s(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^)+(0.0384P)^2^+0.4016P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6000
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
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
N5 N -0.0252(2) -0.56797(15) 0.20065(12) 0.0436(4) Uani 1 1 d . . .
N2 N 0.0591(2) -0.27094(14) 0.13307(14) 0.0562(5) Uani 1 1 d . . .
C29 C 0.6669(2) 0.15853(16) 0.33885(13) 0.0406(4) Uani 1 1 d . . .
C14 C 0.1002(2) -0.36274(15) 0.09995(14) 0.0392(4) Uani 1 1 d . . .
N3 N 0.7358(2) 0.24238(15) 0.32290(14) 0.0601(5) Uani 1 1 d . . .
N1 N 0.0588(2) -0.86863(14) 0.18545(14) 0.0598(5) Uani 1 1 d . . .
C15 C 0.1016(2) -0.79201(15) 0.13368(13) 0.0393(4) Uani 1 1 d . . .
N4 N 0.7559(2) -0.35970(14) 0.30259(14) 0.0569(5) Uani 1 1 d . . .
C30 C 0.6816(2) -0.27163(15) 0.32279(13) 0.0378(4) Uani 1 1 d . . .
C13 C 0.5038(3) -0.4132(2) -0.19496(17) 0.0665(6) Uani 1 1 d . . .
H14 H 0.5518 -0.3472 -0.2324 0.100 Uiso 1 1 calc R . .
H15 H 0.4571 -0.4598 -0.2344 0.100 Uiso 1 1 calc R . .
H13 H 0.5860 -0.4608 -0.1748 0.100 Uiso 1 1 calc R . .
H25 H 0.888(3) -0.125(2) 0.2670(16) 0.058(7) Uiso 1 1 d . . .
H24 H 0.890(2) 0.0029(18) 0.2740(14) 0.049(6) Uiso 1 1 d . . .
H10 H -0.075(2) -0.6291(19) 0.2294(15) 0.050(6) Uiso 1 1 d . . .
H9 H -0.074(2) -0.5005(19) 0.2205(14) 0.049(6) Uiso 1 1 d . . .
S1 S 0.31156(6) 0.19736(4) 0.41104(4) 0.04847(14) Uani 1 1 d . . .
S2 S 0.34859(7) -0.36095(4) -0.08920(4) 0.05131(15) Uani 1 1 d . . .
C27 C 0.59132(19) -0.16036(14) 0.34725(12) 0.0319(4) Uani 1 1 d . . .
C10 C 0.1549(2) -0.47856(14) 0.05982(12) 0.0333(4) Uani 1 1 d . . .
N6 N 0.84225(18) -0.06204(16) 0.29871(13) 0.0432(4) Uani 1 1 d . . .
C24 C 0.4129(2) 0.05654(14) 0.38981(12) 0.0328(4) Uani 1 1 d . . .
C26 C 0.67646(19) -0.05662(14) 0.33285(12) 0.0322(4) Uani 1 1 d . . .
C25 C 0.5838(2) 0.05169(14) 0.35599(12) 0.0326(4) Uani 1 1 d . . .
C22 C 0.42126(19) -0.15590(14) 0.38118(12) 0.0313(3) Uani 1 1 d . . .
C1 C 0.3395(2) -0.82169(14) -0.05798(12) 0.0358(4) Uani 1 1 d . . .
C7 C 0.2724(2) -0.70351(14) -0.01671(12) 0.0341(4) Uani 1 1 d . . .
C16 C 0.33463(19) -0.26643(14) 0.39209(12) 0.0335(4) Uani 1 1 d . . .
C9 C 0.2757(2) -0.49090(14) -0.03009(13) 0.0356(4) Uani 1 1 d . . .
C23 C 0.3340(2) -0.04755(14) 0.40172(12) 0.0352(4) Uani 1 1 d . . .
H23 H 0.2210 -0.0445 0.4238 0.042 Uiso 1 1 calc R . .
C11 C 0.08918(19) -0.57843(14) 0.11329(12) 0.0323(4) Uani 1 1 d . . .
C8 C 0.3309(2) -0.60301(14) -0.06805(13) 0.0381(4) Uani 1 1 d . . .
H8 H 0.4080 -0.6108 -0.1286 0.046 Uiso 1 1 calc R . .
C12 C 0.1536(2) -0.69100(14) 0.07367(12) 0.0331(4) Uani 1 1 d . . .
C6 C 0.2398(2) -0.91235(15) -0.06030(14) 0.0439(4) Uani 1 1 d . . .
H6 H 0.1274 -0.8991 -0.0372 0.053 Uiso 1 1 calc R . .
C21 C 0.3648(2) -0.35653(16) 0.45322(14) 0.0454(4) Uani 1 1 d . . .
H21 H 0.4403 -0.3484 0.4883 0.054 Uiso 1 1 calc R . .
C3 C 0.5729(3) -0.95298(18) -0.13134(14) 0.0527(5) Uani 1 1 d . . .
H3 H 0.6851 -0.9667 -0.1556 0.063 Uiso 1 1 calc R . .
C2 C 0.5069(2) -0.84285(16) -0.09493(13) 0.0439(4) Uani 1 1 d . . .
H2 H 0.5749 -0.7826 -0.0952 0.053 Uiso 1 1 calc R . .
C17 C 0.2220(2) -0.28055(17) 0.34078(15) 0.0461(5) Uani 1 1 d . . .
H17 H 0.1996 -0.2203 0.3002 0.055 Uiso 1 1 calc R . .
C4 C 0.4730(3) -1.04199(17) -0.13160(14) 0.0557(6) Uani 1 1 d . . .
H4 H 0.5178 -1.1162 -0.1554 0.067 Uiso 1 1 calc R . .
C18 C 0.1424(3) -0.3834(2) 0.34927(17) 0.0595(6) Uani 1 1 d . . .
H18 H 0.0676 -0.3926 0.3140 0.071 Uiso 1 1 calc R . .
C5 C 0.3070(3) -1.02198(17) -0.09684(15) 0.0539(5) Uani 1 1 d . . .
H5 H 0.2398 -1.0824 -0.0979 0.065 Uiso 1 1 calc R . .
C20 C 0.2829(3) -0.45869(18) 0.46219(18) 0.0614(6) Uani 1 1 d . . .
H20 H 0.3021 -0.5185 0.5040 0.074 Uiso 1 1 calc R . .
C19 C 0.1737(3) -0.47171(19) 0.40965(19) 0.0629(6) Uani 1 1 d . . .
H19 H 0.1205 -0.5411 0.4150 0.075 Uiso 1 1 calc R . .
C28 C 0.1013(3) 0.16812(19) 0.4433(2) 0.0716(7) Uani 1 1 d . . .
H28 H 0.0357 0.2412 0.4565 0.107 Uiso 1 1 calc R . .
H29 H 0.0766 0.1192 0.5007 0.107 Uiso 1 1 calc R . .
H30 H 0.0786 0.1282 0.3902 0.107 Uiso 1 1 calc R . .
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
N5 0.0432(9) 0.0282(8) 0.0505(10) -0.0054(7) 0.0023(8) -0.0032(7)
N2 0.0637(11) 0.0309(8) 0.0690(12) -0.0048(8) -0.0107(9) 0.0004(8)
C29 0.0406(10) 0.0334(9) 0.0435(10) -0.0031(8) -0.0044(8) -0.0011(8)
C14 0.0390(9) 0.0308(9) 0.0473(10) 0.0031(8) -0.0112(8) -0.0038(7)
N3 0.0568(11) 0.0381(9) 0.0743(13) -0.0053(9) 0.0032(9) -0.0134(8)
N1 0.0575(11) 0.0349(9) 0.0687(12) 0.0073(8) 0.0117(9) -0.0007(8)
C15 0.0369(9) 0.0283(9) 0.0457(10) -0.0037(8) -0.0003(8) 0.0002(7)
N4 0.0463(9) 0.0370(9) 0.0763(12) -0.0054(8) -0.0003(9) 0.0056(7)
C30 0.0332(9) 0.0335(9) 0.0431(10) 0.0008(8) -0.0045(8) -0.0036(7)
C13 0.0674(14) 0.0550(13) 0.0639(14) 0.0183(11) 0.0038(12) -0.0107(11)
S1 0.0468(3) 0.0287(2) 0.0615(3) -0.0012(2) -0.0026(2) 0.00382(19)
S2 0.0663(3) 0.0321(2) 0.0522(3) 0.0089(2) -0.0094(3) -0.0120(2)
C27 0.0322(8) 0.0283(8) 0.0343(9) -0.0001(7) -0.0081(7) -0.0010(6)
C10 0.0368(9) 0.0251(8) 0.0407(9) -0.0006(7) -0.0147(8) -0.0032(7)
N6 0.0317(8) 0.0346(9) 0.0596(11) 0.0036(8) -0.0058(8) -0.0052(7)
C24 0.0370(9) 0.0281(8) 0.0303(8) -0.0003(7) -0.0051(7) 0.0012(7)
C26 0.0312(8) 0.0331(8) 0.0323(8) 0.0011(7) -0.0086(7) -0.0031(7)
C25 0.0365(9) 0.0276(8) 0.0322(8) 0.0003(7) -0.0062(7) -0.0060(7)
C22 0.0327(8) 0.0304(8) 0.0299(8) 0.0008(7) -0.0070(7) -0.0035(6)
C1 0.0460(10) 0.0290(8) 0.0311(8) -0.0001(7) -0.0089(8) 0.0005(7)
C7 0.0370(9) 0.0292(8) 0.0364(9) -0.0018(7) -0.0103(8) -0.0027(7)
C16 0.0299(8) 0.0304(8) 0.0355(9) -0.0023(7) -0.0012(7) -0.0024(6)
C9 0.0406(9) 0.0306(8) 0.0388(9) 0.0039(7) -0.0157(8) -0.0054(7)
C23 0.0305(8) 0.0324(9) 0.0392(9) -0.0001(7) -0.0038(7) -0.0016(7)
C11 0.0299(8) 0.0288(8) 0.0393(9) -0.0017(7) -0.0108(7) -0.0033(6)
C8 0.0444(10) 0.0327(9) 0.0351(9) 0.0011(7) -0.0072(8) -0.0046(7)
C12 0.0340(9) 0.0254(8) 0.0401(9) 0.0007(7) -0.0100(8) -0.0042(6)
C6 0.0521(11) 0.0344(9) 0.0458(11) -0.0032(8) -0.0145(9) -0.0017(8)
C21 0.0459(11) 0.0377(10) 0.0513(11) 0.0059(8) -0.0118(9) -0.0030(8)
C3 0.0581(12) 0.0521(12) 0.0389(10) -0.0014(9) -0.0039(9) 0.0171(10)
C2 0.0469(11) 0.0418(10) 0.0379(10) 0.0003(8) -0.0046(8) 0.0010(8)
C17 0.0433(10) 0.0455(11) 0.0510(11) 0.0030(9) -0.0143(9) -0.0096(8)
C4 0.0869(17) 0.0354(10) 0.0406(11) -0.0076(8) -0.0159(11) 0.0180(11)
C18 0.0517(12) 0.0582(13) 0.0726(15) -0.0078(12) -0.0194(11) -0.0191(10)
C5 0.0803(15) 0.0332(10) 0.0517(12) -0.0055(9) -0.0237(11) -0.0028(10)
C20 0.0649(14) 0.0383(11) 0.0737(15) 0.0162(10) -0.0076(12) -0.0062(10)
C19 0.0543(13) 0.0396(11) 0.0857(17) -0.0032(11) -0.0001(12) -0.0191(10)
C28 0.0454(12) 0.0467(12) 0.107(2) -0.0015(13) 0.0016(13) 0.0102(10)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
N5 C11 1.353(2) . ?
N2 C14 1.143(2) . ?
C29 N3 1.142(2) . ?
C29 C25 1.434(2) . ?
C14 C10 1.438(2) . ?
N1 C15 1.142(2) . ?
C15 C12 1.437(2) . ?
N4 C30 1.143(2) . ?
C30 C27 1.430(2) . ?
C13 S2 1.788(2) . ?
S1 C24 1.7541(16) . ?
S1 C28 1.787(2) . ?
S2 C9 1.7508(17) . ?
C27 C22 1.401(2) . ?
C27 C26 1.412(2) . ?
C10 C9 1.406(2) . ?
C10 C11 1.415(2) . ?
N6 C26 1.366(2) . ?
C24 C23 1.388(2) . ?
C24 C25 1.408(2) . ?
C26 C25 1.408(2) . ?
C22 C23 1.386(2) . ?
C22 C16 1.488(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.391(2) . ?
C1 C7 1.486(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.403(2) . ?
C16 C17 1.382(2) . ?
C16 C21 1.386(2) . ?
C9 C8 1.391(2) . ?
C11 C12 1.418(2) . ?
C6 C5 1.381(3) . ?
C21 C20 1.385(3) . ?
C3 C4 1.372(3) . ?
C3 C2 1.383(3) . ?
C17 C18 1.382(3) . ?
C4 C5 1.375(3) . ?
C18 C19 1.367(3) . ?
C20 C19 1.367(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
N3 C29 C25 178.2(2) . . ?
N2 C14 C10 178.5(2) . . ?
N1 C15 C12 176.50(19) . . ?
N4 C30 C27 178.9(2) . . ?
C24 S1 C28 103.63(9) . . ?
C9 S2 C13 103.44(9) . . ?
C22 C27 C26 121.48(14) . . ?
C22 C27 C30 119.75(14) . . ?
C26 C27 C30 118.73(14) . . ?
C9 C10 C11 121.17(14) . . ?
C9 C10 C14 119.68(15) . . ?
C11 C10 C14 119.12(15) . . ?
C23 C24 C25 119.40(14) . . ?
C23 C24 S1 123.80(13) . . ?
C25 C24 S1 116.77(12) . . ?
N6 C26 C25 121.72(15) . . ?
N6 C26 C27 120.93(15) . . ?
C25 C26 C27 117.34(14) . . ?
C24 C25 C26 121.32(14) . . ?
C24 C25 C29 120.18(14) . . ?
C26 C25 C29 118.40(14) . . ?
C23 C22 C27 119.55(15) . . ?
C23 C22 C16 120.20(14) . . ?
C27 C22 C16 120.23(14) . . ?
C2 C1 C6 118.81(16) . . ?
C2 C1 C7 119.19(16) . . ?
C6 C1 C7 122.00(16) . . ?
C8 C7 C12 119.23(15) . . ?
C8 C7 C1 119.20(15) . . ?
C12 C7 C1 121.55(14) . . ?
C17 C16 C21 118.91(16) . . ?
C17 C16 C22 120.00(15) . . ?
C21 C16 C22 121.09(16) . . ?
C8 C9 C10 119.72(15) . . ?
C8 C9 S2 123.24(13) . . ?
C10 C9 S2 117.04(12) . . ?
C22 C23 C24 120.89(15) . . ?
N5 C11 C10 121.82(15) . . ?
N5 C11 C12 120.98(15) . . ?
C10 C11 C12 117.14(15) . . ?
C7 C8 C9 120.92(16) . . ?
C7 C12 C11 121.75(15) . . ?
C7 C12 C15 121.03(14) . . ?
C11 C12 C15 117.04(15) . . ?
C5 C6 C1 120.27(18) . . ?
C20 C21 C16 120.10(19) . . ?
C4 C3 C2 120.04(19) . . ?
C3 C2 C1 120.41(19) . . ?
C16 C17 C18 120.54(19) . . ?
C3 C4 C5 120.29(18) . . ?
C19 C18 C17 119.9(2) . . ?
C4 C5 C6 120.2(2) . . ?
C19 C20 C21 120.1(2) . . ?
C18 C19 C20 120.44(19) . . ?
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 C30 C27 C22 169(100) . . . . ?
N4 C30 C27 C26 -8(12) . . . . ?
N2 C14 C10 C9 -95(8) . . . . ?
N2 C14 C10 C11 83(8) . . . . ?
C28 S1 C24 C23 -2.26(19) . . . . ?
C28 S1 C24 C25 175.78(15) . . . . ?
C22 C27 C26 N6 -179.28(16) . . . . ?
C30 C27 C26 N6 -1.7(3) . . . . ?
C22 C27 C26 C25 1.3(2) . . . . ?
C30 C27 C26 C25 178.89(15) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
S1 C24 C25 C26 -177.37(13) . . . . ?
C23 C24 C25 C29 177.06(16) . . . . ?
S1 C24 C25 C29 -1.1(2) . . . . ?
N6 C26 C25 C24 179.09(16) . . . . ?
C27 C26 C25 C24 -1.5(2) . . . . ?
N6 C26 C25 C29 2.7(3) . . . . ?
C27 C26 C25 C29 -177.90(16) . . . . ?
N3 C29 C25 C24 -137(7) . . . . ?
N3 C29 C25 C26 39(7) . . . . ?
C26 C27 C22 C23 -0.4(2) . . . . ?
C30 C27 C22 C23 -177.88(16) . . . . ?
C26 C27 C22 C16 177.71(15) . . . . ?
C30 C27 C22 C16 0.2(2) . . . . ?
C2 C1 C7 C8 45.9(2) . . . . ?
C6 C1 C7 C8 -134.52(18) . . . . ?
C2 C1 C7 C12 -132.96(18) . . . . ?
C6 C1 C7 C12 46.6(2) . . . . ?
C23 C22 C16 C17 57.4(2) . . . . ?
C27 C22 C16 C17 -120.68(18) . . . . ?
C23 C22 C16 C21 -122.64(19) . . . . ?
C27 C22 C16 C21 59.3(2) . . . . ?
C11 C10 C9 C8 0.7(2) . . . . ?
C14 C10 C9 C8 178.79(16) . . . . ?
C11 C10 C9 S2 -179.63(12) . . . . ?
C14 C10 C9 S2 -1.6(2) . . . . ?
C13 S2 C9 C8 -3.15(18) . . . . ?
C13 S2 C9 C10 177.21(14) . . . . ?
C27 C22 C23 C24 -0.5(3) . . . . ?
C16 C22 C23 C24 -178.55(15) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
S1 C24 C23 C22 178.27(13) . . . . ?
C9 C10 C11 N5 178.88(16) . . . . ?
C14 C10 C11 N5 0.8(2) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C14 C10 C11 C12 -176.36(15) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C1 C7 C8 C9 -177.52(15) . . . . ?
C10 C9 C8 C7 -2.3(3) . . . . ?
S2 C9 C8 C7 178.07(13) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C1 C7 C12 C11 -179.94(15) . . . . ?
C8 C7 C12 C15 -173.74(16) . . . . ?
C1 C7 C12 C15 5.1(2) . . . . ?
N5 C11 C12 C7 -179.90(16) . . . . ?
C10 C11 C12 C7 -2.7(2) . . . . ?
N5 C11 C12 C15 -4.7(2) . . . . ?
C10 C11 C12 C15 172.46(15) . . . . ?
N1 C15 C12 C7 150(3) . . . . ?
N1 C15 C12 C11 -26(3) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C7 C1 C6 C5 -178.23(17) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C22 C16 C21 C20 -179.95(17) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 C1 C2 C3 178.23(16) . . . . ?
C21 C16 C17 C18 -0.9(3) . . . . ?
C22 C16 C17 C18 179.11(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C21 C20 C19 C18 -1.2(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041