# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Hwang, In-Chul'
;2Department of Chemistry,
Pohang University of Science and Technology,
Pohang 790-784
Korea
;
'Kim, Jong Seung'
;Department of Chemistry
Dankook University
Seoul 140-714
Korea
;
_publ_contact_author_address     
;2Department of Chemistry,
Pohang University of Science and Technology,
Pohang 790-784
Korea
;
_publ_contact_author_email       spfe@postech.ac.kr
_publ_contact_author_fax         (+82)54-279-8137
_publ_contact_author_phone       (+82)54-279-8657
_publ_contact_author_name        'In-Chul Hwang'

data_k301
_database_code_depnum_ccdc_archive 'CCDC 641149'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tiazole
;
_chemical_name_common            tiazole
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 N5 O2 S'
_chemical_formula_sum            'C22 H21 N5 O2 S'
_chemical_formula_weight         419.50

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P_2ybc

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

_cell_length_a                   9.57100(10)
_cell_length_b                   15.5340(8)
_cell_length_c                   16.3360(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.090(2)
_cell_angle_gamma                90.00
_cell_volume                     2057.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    942
_cell_measurement_theta_min      2.668
_cell_measurement_theta_max      21.376

_exptl_crystal_description       stick
_exptl_crystal_colour            organge
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_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            11777
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.40
_reflns_number_total             4187
_reflns_number_gt                3180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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^)+(0.0728P)^2^+3.7504P] 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         4187
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.2559
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_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 0.9211(6) 0.8556(3) 1.1217(3) 0.0385(11) Uani 1 1 d . . .
N3 N 0.8435(5) 0.9247(2) 1.0598(3) 0.0371(9) Uani 1 1 d . . .
C3 C 0.7767(6) 0.9778(3) 1.0993(3) 0.0374(11) Uani 1 1 d . . .
C4 C 0.8572(7) 0.8273(3) 0.7908(4) 0.0463(13) Uani 1 1 d . . .
C5 C 0.8376(6) 0.9018(3) 0.8375(3) 0.0382(11) Uani 1 1 d . . .
C6 C 0.8072(6) 0.9803(3) 0.7937(3) 0.0389(11) Uani 1 1 d . . .
H6 H 0.7961 1.0282 0.8240 0.047 Uiso 1 1 calc R . .
C7 C 0.7923(6) 0.9903(3) 0.7044(3) 0.0388(11) Uani 1 1 d . . .
C8 C 0.7645(7) 1.0693(3) 0.6541(4) 0.0453(13) Uani 1 1 d . . .
H8 H 0.7500 1.1192 0.6802 0.054 Uiso 1 1 calc R . .
C9 C 0.7584(7) 1.0745(4) 0.5690(4) 0.0499(13) Uani 1 1 d . . .
H9 H 0.7417 1.1276 0.5388 0.060 Uiso 1 1 calc R . .
C10 C 0.7773(6) 0.9994(3) 0.5258(4) 0.0435(12) Uani 1 1 d . . .
C11 C 0.7998(7) 0.9201(3) 0.5729(4) 0.0454(13) Uani 1 1 d . . .
H11 H 0.8090 0.8694 0.5458 0.055 Uiso 1 1 calc R . .
C12 C 0.8081(6) 0.9182(3) 0.6593(3) 0.0390(11) Uani 1 1 d . . .
C13 C 0.7839(8) 0.9272(4) 0.3925(4) 0.0580(16) Uani 1 1 d . . .
H13A H 0.8647 0.8872 0.4393 0.070 Uiso 1 1 calc R . .
H13B H 0.8190 0.9435 0.3488 0.070 Uiso 1 1 calc R . .
C14 C 0.6192(9) 0.8821(5) 0.3355(5) 0.077(2) Uani 1 1 d . . .
H14A H 0.5793 0.8697 0.3772 0.116 Uiso 1 1 calc R . .
H14B H 0.6317 0.8294 0.3094 0.116 Uiso 1 1 calc R . .
H14C H 0.5418 0.9187 0.2837 0.116 Uiso 1 1 calc R . .
C15 C 0.7713(7) 1.0880(4) 0.3973(4) 0.0560(15) Uani 1 1 d . . .
H15A H 0.8273 1.0827 0.3625 0.067 Uiso 1 1 calc R . .
H15B H 0.8289 1.1313 0.4470 0.067 Uiso 1 1 calc R . .
C16 C 0.5993(9) 1.1176(5) 0.3291(5) 0.079(2) Uani 1 1 d . . .
H16A H 0.5446 1.0779 0.2761 0.119 Uiso 1 1 calc R . .
H16B H 0.6012 1.1737 0.3050 0.119 Uiso 1 1 calc R . .
H16C H 0.5412 1.1202 0.3622 0.119 Uiso 1 1 calc R . .
C17 C 0.6955(6) 1.0610(3) 1.0637(3) 0.0382(11) Uani 1 1 d . . .
C18 C 0.6612(17) 1.1071(6) 1.1203(7) 0.152(5) Uani 1 1 d . . .
H18 H 0.6956 1.0870 1.1818 0.183 Uiso 1 1 calc R . .
C19 C 0.5753(16) 1.1845(6) 1.0888(7) 0.146(5) Uani 1 1 d . . .
H19 H 0.5492 1.2134 1.1289 0.175 Uiso 1 1 calc R . .
C20 C 0.5305(8) 1.2173(4) 1.0058(5) 0.0672(18) Uani 1 1 d . . .
H20 H 0.4775 1.2704 0.9867 0.081 Uiso 1 1 calc R . .
C21 C 0.5625(15) 1.1733(6) 0.9498(6) 0.135(5) Uani 1 1 d . . .
H21 H 0.5257 1.1940 0.8882 0.162 Uiso 1 1 calc R . .
C22 C 0.6496(14) 1.0966(5) 0.9791(5) 0.128(4) Uani 1 1 d . . .
H22 H 0.6766 1.0695 0.9386 0.153 Uiso 1 1 calc R . .
N1 N 0.8856(6) 0.8680(3) 1.1899(3) 0.0477(11) Uani 1 1 d . . .
N2 N 0.8000(6) 0.9420(3) 1.1782(3) 0.0454(11) Uani 1 1 d . . .
N4 N 0.8362(5) 0.9466(3) 0.9751(3) 0.0389(10) Uani 1 1 d . . .
C2 C 0.8498(7) 0.8856(3) 0.9288(3) 0.0454(13) Uani 1 1 d . . .
H2 H 0.8678 0.8299 0.9533 0.054 Uiso 1 1 calc R . .
N5 N 0.7808(6) 1.0047(3) 0.4438(3) 0.0510(12) Uani 1 1 d . . .
O1 O 0.8358(5) 0.8387(2) 0.7023(2) 0.0526(10) Uani 1 1 d . . .
O2 O 0.8886(6) 0.7545(2) 0.8231(3) 0.0680(13) Uani 1 1 d . . .
S1 S 1.0451(2) 0.77966(10) 1.12209(11) 0.0584(5) Uani 1 1 d . . .
H1 H 0.9695 0.7360 1.0510 0.088 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
C1 0.052(3) 0.033(3) 0.034(2) -0.004(2) 0.026(2) -0.004(2)
N3 0.050(2) 0.034(2) 0.035(2) -0.0012(17) 0.0275(19) -0.0029(18)
C3 0.049(3) 0.040(3) 0.030(2) -0.005(2) 0.027(2) -0.007(2)
C4 0.071(4) 0.037(3) 0.041(3) -0.006(2) 0.037(3) -0.008(3)
C5 0.049(3) 0.036(3) 0.037(3) -0.008(2) 0.029(2) -0.011(2)
C6 0.048(3) 0.037(3) 0.039(3) -0.008(2) 0.028(2) -0.001(2)
C7 0.044(3) 0.039(3) 0.039(3) -0.001(2) 0.026(2) 0.000(2)
C8 0.060(3) 0.037(3) 0.046(3) 0.002(2) 0.033(3) 0.006(2)
C9 0.066(4) 0.044(3) 0.047(3) 0.010(2) 0.035(3) 0.006(3)
C10 0.044(3) 0.052(3) 0.042(3) 0.002(2) 0.028(2) 0.002(2)
C11 0.066(4) 0.040(3) 0.042(3) -0.004(2) 0.036(3) 0.001(2)
C12 0.047(3) 0.041(3) 0.039(3) 0.000(2) 0.030(2) -0.004(2)
C13 0.077(4) 0.071(4) 0.046(3) 0.007(3) 0.046(3) 0.014(3)
C14 0.080(5) 0.084(5) 0.069(4) -0.018(4) 0.040(4) 0.000(4)
C15 0.056(4) 0.072(4) 0.048(3) 0.005(3) 0.033(3) -0.008(3)
C16 0.081(5) 0.082(5) 0.075(5) 0.017(4) 0.041(4) 0.004(4)
C17 0.043(3) 0.042(3) 0.036(3) -0.003(2) 0.025(2) -0.002(2)
C18 0.318(15) 0.095(6) 0.134(8) 0.063(6) 0.182(10) 0.112(8)
C19 0.285(14) 0.091(6) 0.147(8) 0.059(6) 0.174(10) 0.112(8)
C20 0.079(5) 0.043(3) 0.078(4) 0.005(3) 0.041(4) 0.014(3)
C21 0.264(13) 0.086(6) 0.081(5) 0.046(5) 0.110(8) 0.089(8)
C22 0.259(12) 0.087(6) 0.083(5) 0.046(4) 0.122(7) 0.102(7)
N1 0.069(3) 0.039(2) 0.044(2) 0.0002(19) 0.036(2) 0.002(2)
N2 0.067(3) 0.045(3) 0.041(2) 0.0023(19) 0.039(2) 0.003(2)
N4 0.056(3) 0.041(2) 0.032(2) 0.0014(17) 0.032(2) 0.0005(19)
C2 0.071(4) 0.035(3) 0.040(3) -0.005(2) 0.037(3) -0.006(2)
N5 0.062(3) 0.059(3) 0.042(2) 0.007(2) 0.035(2) 0.000(2)
O1 0.101(3) 0.0346(19) 0.047(2) -0.0012(16) 0.055(2) 0.0008(19)
O2 0.141(4) 0.031(2) 0.064(3) -0.0018(18) 0.077(3) -0.003(2)
S1 0.0814(11) 0.0455(8) 0.0583(9) 0.0010(7) 0.0439(9) 0.0132(8)

_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 N1 1.340(6) . ?
C1 N3 1.389(6) . ?
C1 S1 1.671(5) . ?
N3 N4 1.391(5) . ?
N3 C3 1.394(6) . ?
C3 N2 1.309(6) . ?
C3 C17 1.460(7) . ?
C4 O2 1.216(6) . ?
C4 O1 1.360(6) . ?
C4 C5 1.452(7) . ?
C5 C6 1.364(7) . ?
C5 C2 1.456(6) . ?
C6 C7 1.398(6) . ?
C6 H6 0.9300 . ?
C7 C12 1.392(7) . ?
C7 C8 1.421(7) . ?
C8 C9 1.363(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.423(7) . ?
C9 H9 0.9300 . ?
C10 N5 1.360(6) . ?
C10 C11 1.408(7) . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C12 O1 1.376(6) . ?
C13 N5 1.476(7) . ?
C13 C14 1.511(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N5 1.479(7) . ?
C15 C16 1.487(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.328(8) . ?
C17 C18 1.341(8) . ?
C18 C19 1.391(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.291(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.302(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N1 N2 1.365(6) . ?
N4 C2 1.261(6) . ?
C2 H2 0.9300 . ?
S1 H1 1.2000 . ?

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
N1 C1 N3 102.7(4) . . ?
N1 C1 S1 126.3(4) . . ?
N3 C1 S1 130.8(3) . . ?
C1 N3 N4 129.6(4) . . ?
C1 N3 C3 108.6(4) . . ?
N4 N3 C3 121.6(4) . . ?
N2 C3 N3 109.0(4) . . ?
N2 C3 C17 123.0(4) . . ?
N3 C3 C17 128.1(4) . . ?
O2 C4 O1 116.5(4) . . ?
O2 C4 C5 125.8(4) . . ?
O1 C4 C5 117.8(4) . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C2 124.8(4) . . ?
C4 C5 C2 115.9(4) . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C12 C7 C6 118.9(4) . . ?
C12 C7 C8 115.4(4) . . ?
C6 C7 C8 125.7(4) . . ?
C9 C8 C7 122.2(5) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N5 C10 C11 121.0(5) . . ?
N5 C10 C9 121.0(5) . . ?
C11 C10 C9 118.0(4) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 O1 115.7(4) . . ?
C11 C12 C7 124.4(5) . . ?
O1 C12 C7 119.9(4) . . ?
N5 C13 C14 113.5(5) . . ?
N5 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 113.4(5) . . ?
N5 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N5 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 115.3(6) . . ?
C22 C17 C3 126.6(5) . . ?
C18 C17 C3 118.1(5) . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 122.1(7) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.3(7) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C20 C21 C22 122.2(7) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C21 121.6(6) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C1 N1 N2 113.8(4) . . ?
C3 N2 N1 105.7(4) . . ?
C2 N4 N3 116.5(4) . . ?
N4 C2 C5 120.4(5) . . ?
N4 C2 H2 119.8 . . ?
C5 C2 H2 119.8 . . ?
C10 N5 C13 121.9(4) . . ?
C10 N5 C15 122.1(5) . . ?
C13 N5 C15 115.9(4) . . ?
C4 O1 C12 122.6(4) . . ?
C1 S1 H1 109.5 . . ?

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
N1 C1 N3 N4 -179.9(4) . . . . ?
S1 C1 N3 N4 5.9(8) . . . . ?
N1 C1 N3 C3 4.4(5) . . . . ?
S1 C1 N3 C3 -169.8(4) . . . . ?
C1 N3 C3 N2 -4.1(6) . . . . ?
N4 N3 C3 N2 179.9(4) . . . . ?
C1 N3 C3 C17 174.8(5) . . . . ?
N4 N3 C3 C17 -1.3(7) . . . . ?
O2 C4 C5 C6 178.1(6) . . . . ?
O1 C4 C5 C6 -3.2(8) . . . . ?
O2 C4 C5 C2 -2.9(8) . . . . ?
O1 C4 C5 C2 175.8(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C2 C5 C6 C7 -178.1(5) . . . . ?
C5 C6 C7 C12 0.4(8) . . . . ?
C5 C6 C7 C8 -178.5(5) . . . . ?
C12 C7 C8 C9 -1.8(8) . . . . ?
C6 C7 C8 C9 177.1(5) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C8 C9 C10 N5 -176.2(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
N5 C10 C11 C12 175.0(5) . . . . ?
C9 C10 C11 C12 -2.1(8) . . . . ?
C10 C11 C12 O1 -177.9(5) . . . . ?
C10 C11 C12 C7 1.4(8) . . . . ?
C6 C7 C12 C11 -178.4(5) . . . . ?
C8 C7 C12 C11 0.6(8) . . . . ?
C6 C7 C12 O1 0.8(7) . . . . ?
C8 C7 C12 O1 179.8(5) . . . . ?
N2 C3 C17 C22 -171.3(8) . . . . ?
N3 C3 C17 C22 10.0(10) . . . . ?
N2 C3 C17 C18 8.1(10) . . . . ?
N3 C3 C17 C18 -170.6(8) . . . . ?
C22 C17 C18 C19 3.4(17) . . . . ?
C3 C17 C18 C19 -176.1(10) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C18 C19 C20 C21 3.0(19) . . . . ?
C19 C20 C21 C22 -3.8(18) . . . . ?
C18 C17 C22 C21 -4.2(16) . . . . ?
C3 C17 C22 C21 175.2(9) . . . . ?
C20 C21 C22 C17 5(2) . . . . ?
N3 C1 N1 N2 -3.5(6) . . . . ?
S1 C1 N1 N2 171.1(4) . . . . ?
N3 C3 N2 N1 1.8(5) . . . . ?
C17 C3 N2 N1 -177.1(4) . . . . ?
C1 N1 N2 C3 1.1(6) . . . . ?
C1 N3 N4 C2 26.8(7) . . . . ?
C3 N3 N4 C2 -158.0(5) . . . . ?
N3 N4 C2 C5 177.7(4) . . . . ?
C6 C5 C2 N4 -1.8(8) . . . . ?
C4 C5 C2 N4 179.2(5) . . . . ?
C11 C10 N5 C13 9.1(8) . . . . ?
C9 C10 N5 C13 -173.9(5) . . . . ?
C11 C10 N5 C15 -174.9(5) . . . . ?
C9 C10 N5 C15 2.1(8) . . . . ?
C14 C13 N5 C10 75.5(7) . . . . ?
C14 C13 N5 C15 -100.8(6) . . . . ?
C16 C15 N5 C10 -86.2(7) . . . . ?
C16 C15 N5 C13 90.1(6) . . . . ?
O2 C4 O1 C12 -176.6(5) . . . . ?
C5 C4 O1 C12 4.6(8) . . . . ?
C11 C12 O1 C4 175.9(5) . . . . ?
C7 C12 O1 C4 -3.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.067

#= END