data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Miao Du'
_publ_contact_author_address     
;
Tianjin Normal University
Tianjin
300387
CHINA
;

_publ_contact_author_email       DUMIAO@PUBLIC.TPT.TJ.CN

_publ_section_title              
;
Controllable preparation of ZnII coordination
polymers: unusual solvothermal formation of a 3-D nod framework directed
by in situ S-S coupling of 5-(4-pyridyl)-1-H-1,2,4-triazole-3-thiol
;
loop_
_publ_author_name
'Miao Du'
'Xu-Dong Chen'
'Hui-Fang Wu'

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 665212'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H19 N8 O4.50 S2 Zn'
_chemical_formula_weight         500.86

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.284(3)
_cell_length_b                   18.525(8)
_cell_length_c                   15.046(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.575(6)
_cell_angle_gamma                90.00
_cell_volume                     2012.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2397
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.99

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.696878
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10712
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3546
_reflns_number_gt                2802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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^)+(0.0263P)^2^+2.5457P] 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         3546
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Zn1 Zn 0.32951(5) 0.467703(18) 0.86799(2) 0.02913(12) Uani 1 1 d . . .
S1 S -0.11728(12) 0.95010(4) 0.67708(6) 0.0360(2) Uani 1 1 d . . .
S2 S -0.22301(13) 0.07358(4) 0.50502(5) 0.0354(2) Uani 1 1 d . . .
N1 N 0.2470(4) 0.57215(13) 0.85755(16) 0.0284(6) Uani 1 1 d . . .
N2 N -0.0350(4) 0.82053(14) 0.88109(18) 0.0340(6) Uani 1 1 d . . .
N3 N -0.0882(4) 0.88313(14) 0.83884(17) 0.0336(6) Uani 1 1 d . . .
H3' H -0.1315 0.9198 0.8642 0.040 Uiso 1 1 calc R . .
N4 N 0.0042(4) 0.81589(13) 0.73534(17) 0.0305(6) Uani 1 1 d . . .
N5 N 0.1460(4) 0.41484(14) 0.77174(17) 0.0318(6) Uani 1 1 d . . .
N6 N -0.0039(4) 0.26434(14) 0.49010(17) 0.0333(6) Uani 1 1 d . . .
N7 N -0.0632(4) 0.20007(13) 0.45470(17) 0.0328(6) Uani 1 1 d . . .
H7 H -0.0585 0.1872 0.4001 0.039 Uiso 1 1 calc R . .
N8 N -0.1176(4) 0.19565(13) 0.59312(16) 0.0290(6) Uani 1 1 d . . .
C1 C 0.1001(4) 0.70957(16) 0.8313(2) 0.0283(7) Uani 1 1 d . . .
C2 C 0.1005(5) 0.67450(17) 0.9120(2) 0.0359(8) Uani 1 1 d . . .
H2 H 0.0518 0.6969 0.9591 0.043 Uiso 1 1 calc R . .
C3 C 0.1732(5) 0.60642(17) 0.9223(2) 0.0347(8) Uani 1 1 d . . .
H3 H 0.1711 0.5830 0.9769 0.042 Uiso 1 1 calc R . .
C4 C 0.2511(5) 0.60751(17) 0.7806(2) 0.0343(8) Uani 1 1 d . . .
H4 H 0.3058 0.5850 0.7355 0.041 Uiso 1 1 calc R . .
C5 C 0.1794(5) 0.67483(16) 0.7647(2) 0.0332(7) Uani 1 1 d . . .
H5 H 0.1839 0.6971 0.7097 0.040 Uiso 1 1 calc R . .
C6 C 0.0205(4) 0.78192(16) 0.8161(2) 0.0280(7) Uani 1 1 d . . .
C7 C -0.0642(4) 0.88013(16) 0.7525(2) 0.0304(7) Uani 1 1 d . . .
C8 C 0.0114(4) 0.31527(17) 0.6408(2) 0.0301(7) Uani 1 1 d . . .
C9 C 0.0912(5) 0.37903(18) 0.6184(2) 0.0391(8) Uani 1 1 d . . .
H9 H 0.1011 0.3896 0.5588 0.047 Uiso 1 1 calc R . .
C10 C 0.1557(5) 0.42659(18) 0.6847(2) 0.0397(8) Uani 1 1 d . . .
H10 H 0.2091 0.4694 0.6684 0.048 Uiso 1 1 calc R . .
C11 C 0.0596(4) 0.35491(17) 0.7922(2) 0.0339(7) Uani 1 1 d . . .
H11 H 0.0449 0.3470 0.8519 0.041 Uiso 1 1 calc R . .
C12 C -0.0085(4) 0.30450(17) 0.7301(2) 0.0322(7) Uani 1 1 d . . .
H12 H -0.0675 0.2634 0.7477 0.039 Uiso 1 1 calc R . .
C13 C -0.0394(4) 0.25890(16) 0.57357(19) 0.0286(7) Uani 1 1 d . . .
C14 C -0.1305(4) 0.15899(16) 0.51677(19) 0.0281(7) Uani 1 1 d . . .
O1 O 0.2937(5) 0.38105(17) 0.2451(2) 0.0797(10) Uani 1 1 d . . .
H1A H 0.3170 0.3572 0.1996 0.120 Uiso 1 1 d R . .
H1B H 0.2997 0.4268 0.2420 0.120 Uiso 1 1 d R . .
O2 O 0.3168(5) 0.50682(18) 0.4486(2) 0.0860(11) Uani 1 1 d . . .
H2A H 0.3082 0.5041 0.5043 0.129 Uiso 1 1 d R . .
H2B H 0.4161 0.4871 0.4367 0.129 Uiso 1 1 d R . .
O3 O 0.6615(6) 0.1243(2) 0.8982(2) 0.1226(17) Uani 1 1 d . . .
H3A H 0.6826 0.1421 0.8485 0.184 Uiso 1 1 d R . .
H3B H 0.7110 0.0839 0.9137 0.184 Uiso 1 1 d R . .
O4 O 0.4430(6) 0.6927(3) 0.5767(3) 0.1224(15) Uani 1 1 d . . .
H4A H 0.5527 0.6831 0.6005 0.184 Uiso 1 1 d R . .
H4B H 0.4188 0.7058 0.5223 0.184 Uiso 1 1 d R . .
O5 O 0.7039(11) 0.9228(3) 0.0748(4) 0.081(2) Uani 0.50 1 d P . .
H5A H 0.5910 0.9126 0.0775 0.121 Uiso 0.50 1 d PR . .
H5B H 0.7799 0.8879 0.0775 0.121 Uiso 0.50 1 d PR . .

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
Zn1 0.0417(2) 0.01930(19) 0.02595(19) -0.00040(15) 0.00264(15) 0.00195(15)
S1 0.0419(5) 0.0281(4) 0.0385(5) 0.0105(3) 0.0073(4) 0.0066(3)
S2 0.0548(6) 0.0240(4) 0.0283(4) -0.0023(3) 0.0089(4) -0.0066(4)
N1 0.0360(15) 0.0189(13) 0.0299(14) 0.0010(11) 0.0020(11) 0.0005(11)
N2 0.0436(17) 0.0240(14) 0.0360(15) 0.0076(12) 0.0118(13) 0.0050(12)
N3 0.0444(17) 0.0227(14) 0.0357(15) 0.0024(12) 0.0136(13) 0.0067(12)
N4 0.0376(16) 0.0232(14) 0.0313(14) 0.0035(11) 0.0061(12) 0.0026(11)
N5 0.0382(16) 0.0249(14) 0.0311(15) -0.0048(11) 0.0005(12) 0.0007(11)
N6 0.0458(17) 0.0248(14) 0.0290(14) -0.0028(11) 0.0042(12) -0.0050(12)
N7 0.0510(18) 0.0228(14) 0.0246(13) -0.0048(11) 0.0043(12) -0.0036(12)
N8 0.0369(16) 0.0258(14) 0.0242(13) -0.0030(11) 0.0032(11) -0.0007(11)
C1 0.0304(17) 0.0205(15) 0.0333(17) 0.0032(13) 0.0016(13) -0.0023(13)
C2 0.046(2) 0.0271(17) 0.0367(19) 0.0018(14) 0.0122(16) 0.0058(14)
C3 0.048(2) 0.0264(17) 0.0304(17) 0.0055(14) 0.0077(15) 0.0011(15)
C4 0.046(2) 0.0251(17) 0.0326(18) -0.0036(14) 0.0081(15) 0.0011(14)
C5 0.048(2) 0.0229(16) 0.0285(17) 0.0026(13) 0.0050(15) -0.0004(14)
C6 0.0330(18) 0.0217(16) 0.0295(16) 0.0040(13) 0.0047(13) -0.0014(13)
C7 0.0344(19) 0.0250(17) 0.0324(17) 0.0033(13) 0.0071(14) 0.0014(13)
C8 0.0318(18) 0.0267(17) 0.0310(17) -0.0043(13) 0.0003(14) 0.0045(13)
C9 0.060(2) 0.0305(18) 0.0255(17) -0.0001(14) -0.0007(15) -0.0034(16)
C10 0.057(2) 0.0250(17) 0.0354(19) 0.0024(15) 0.0002(16) -0.0056(16)
C11 0.0376(19) 0.0355(18) 0.0292(17) -0.0040(14) 0.0063(14) 0.0000(15)
C12 0.0354(19) 0.0301(17) 0.0308(17) -0.0024(14) 0.0038(14) -0.0039(14)
C13 0.0346(18) 0.0244(16) 0.0261(16) -0.0024(13) 0.0011(13) 0.0001(13)
C14 0.0344(18) 0.0235(16) 0.0254(16) -0.0003(13) 0.0007(13) 0.0033(13)
O1 0.122(3) 0.061(2) 0.0663(19) -0.0166(16) 0.0488(19) -0.0250(18)
O2 0.109(3) 0.070(2) 0.080(2) 0.0228(18) 0.017(2) -0.023(2)
O3 0.200(5) 0.114(3) 0.059(2) 0.020(2) 0.037(2) 0.094(3)
O4 0.127(4) 0.154(4) 0.086(3) -0.010(3) 0.013(3) 0.026(3)
O5 0.145(6) 0.058(4) 0.040(3) -0.004(3) 0.014(4) -0.006(4)

_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
Zn1 N1 2.026(3) . ?
Zn1 N5 2.081(3) . ?
Zn1 S2 2.2783(12) 4_666 ?
Zn1 S1 2.3095(13) 2_546 ?
S1 C7 1.732(3) . ?
S1 Zn1 2.3096(13) 2_556 ?
S2 C14 1.720(3) . ?
S2 Zn1 2.2781(12) 4_565 ?
N1 C4 1.334(4) . ?
N1 C3 1.334(4) . ?
N2 C6 1.317(4) . ?
N2 N3 1.354(3) . ?
N3 C7 1.334(4) . ?
N3 H3' 0.8600 . ?
N4 C7 1.329(4) . ?
N4 C6 1.360(4) . ?
N5 C11 1.332(4) . ?
N5 C10 1.339(4) . ?
N6 C13 1.319(4) . ?
N6 N7 1.352(3) . ?
N7 C14 1.346(4) . ?
N7 H7 0.8600 . ?
N8 C14 1.327(4) . ?
N8 C13 1.353(4) . ?
C1 C2 1.377(4) . ?
C1 C5 1.380(4) . ?
C1 C6 1.466(4) . ?
C2 C3 1.369(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.361(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.378(4) . ?
C8 C12 1.386(4) . ?
C8 C13 1.466(4) . ?
C9 C10 1.367(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.367(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8500 . ?
O5 H5A 0.8497 . ?
O5 H5B 0.8501 . ?

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 Zn1 N5 103.81(10) . . ?
N1 Zn1 S2 107.90(7) . 4_666 ?
N5 Zn1 S2 107.62(8) . 4_666 ?
N1 Zn1 S1 112.55(8) . 2_546 ?
N5 Zn1 S1 104.69(8) . 2_546 ?
S2 Zn1 S1 119.04(4) 4_666 2_546 ?
C7 S1 Zn1 99.51(11) . 2_556 ?
C14 S2 Zn1 106.96(11) . 4_565 ?
C4 N1 C3 117.2(3) . . ?
C4 N1 Zn1 119.7(2) . . ?
C3 N1 Zn1 122.8(2) . . ?
C6 N2 N3 102.3(2) . . ?
C7 N3 N2 110.8(2) . . ?
C7 N3 H3' 124.6 . . ?
N2 N3 H3' 124.6 . . ?
C7 N4 C6 103.4(3) . . ?
C11 N5 C10 116.7(3) . . ?
C11 N5 Zn1 120.7(2) . . ?
C10 N5 Zn1 119.5(2) . . ?
C13 N6 N7 102.5(2) . . ?
C14 N7 N6 110.6(2) . . ?
C14 N7 H7 124.7 . . ?
N6 N7 H7 124.7 . . ?
C14 N8 C13 103.8(2) . . ?
C2 C1 C5 117.9(3) . . ?
C2 C1 C6 121.6(3) . . ?
C5 C1 C6 120.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
N1 C3 C2 122.9(3) . . ?
N1 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C1 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C1 C5 H5 120.4 . . ?
N2 C6 N4 114.4(3) . . ?
N2 C6 C1 122.3(3) . . ?
N4 C6 C1 123.3(3) . . ?
N4 C7 N3 109.1(3) . . ?
N4 C7 S1 126.9(2) . . ?
N3 C7 S1 124.1(2) . . ?
C9 C8 C12 117.5(3) . . ?
C9 C8 C13 121.2(3) . . ?
C12 C8 C13 121.2(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N5 C10 C9 123.5(3) . . ?
N5 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N5 C11 C12 123.5(3) . . ?
N5 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C8 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
N6 C13 N8 114.5(3) . . ?
N6 C13 C8 122.6(3) . . ?
N8 C13 C8 122.8(3) . . ?
N8 C14 N7 108.7(3) . . ?
N8 C14 S2 122.8(2) . . ?
N7 C14 S2 128.5(2) . . ?
H1A O1 H1B 117.1 . . ?
H2A O2 H2B 110.9 . . ?
H3A O3 H3B 117.8 . . ?
H4A O4 H4B 121.9 . . ?
H5A O5 H5B 117.2 . . ?

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
N5 Zn1 N1 C4 -61.3(3) . . . . ?
S2 Zn1 N1 C4 -175.3(2) 4_666 . . . ?
S1 Zn1 N1 C4 51.4(3) 2_546 . . . ?
N5 Zn1 N1 C3 113.0(3) . . . . ?
S2 Zn1 N1 C3 -1.0(3) 4_666 . . . ?
S1 Zn1 N1 C3 -134.3(2) 2_546 . . . ?
C6 N2 N3 C7 0.2(3) . . . . ?
N1 Zn1 N5 C11 -131.0(2) . . . . ?
S2 Zn1 N5 C11 -16.8(3) 4_666 . . . ?
S1 Zn1 N5 C11 110.8(2) 2_546 . . . ?
N1 Zn1 N5 C10 69.5(3) . . . . ?
S2 Zn1 N5 C10 -176.3(2) 4_666 . . . ?
S1 Zn1 N5 C10 -48.7(2) 2_546 . . . ?
C13 N6 N7 C14 -0.1(3) . . . . ?
C5 C1 C2 C3 -2.1(5) . . . . ?
C6 C1 C2 C3 178.7(3) . . . . ?
C4 N1 C3 C2 1.1(5) . . . . ?
Zn1 N1 C3 C2 -173.3(3) . . . . ?
C1 C2 C3 N1 0.9(5) . . . . ?
C3 N1 C4 C5 -2.1(5) . . . . ?
Zn1 N1 C4 C5 172.5(3) . . . . ?
N1 C4 C5 C1 0.9(5) . . . . ?
C2 C1 C5 C4 1.2(5) . . . . ?
C6 C1 C5 C4 -179.6(3) . . . . ?
N3 N2 C6 N4 -0.5(4) . . . . ?
N3 N2 C6 C1 177.0(3) . . . . ?
C7 N4 C6 N2 0.7(4) . . . . ?
C7 N4 C6 C1 -176.9(3) . . . . ?
C2 C1 C6 N2 8.0(5) . . . . ?
C5 C1 C6 N2 -171.1(3) . . . . ?
C2 C1 C6 N4 -174.6(3) . . . . ?
C5 C1 C6 N4 6.2(5) . . . . ?
C6 N4 C7 N3 -0.5(3) . . . . ?
C6 N4 C7 S1 179.8(2) . . . . ?
N2 N3 C7 N4 0.3(4) . . . . ?
N2 N3 C7 S1 179.9(2) . . . . ?
Zn1 S1 C7 N4 -58.9(3) 2_556 . . . ?
Zn1 S1 C7 N3 121.6(3) 2_556 . . . ?
C12 C8 C9 C10 3.5(5) . . . . ?
C13 C8 C9 C10 -172.6(3) . . . . ?
C11 N5 C10 C9 -3.6(5) . . . . ?
Zn1 N5 C10 C9 156.7(3) . . . . ?
C8 C9 C10 N5 0.1(6) . . . . ?
C10 N5 C11 C12 3.7(5) . . . . ?
Zn1 N5 C11 C12 -156.4(3) . . . . ?
N5 C11 C12 C8 -0.2(5) . . . . ?
C9 C8 C12 C11 -3.4(5) . . . . ?
C13 C8 C12 C11 172.6(3) . . . . ?
N7 N6 C13 N8 -0.2(4) . . . . ?
N7 N6 C13 C8 176.6(3) . . . . ?
C14 N8 C13 N6 0.5(4) . . . . ?
C14 N8 C13 C8 -176.3(3) . . . . ?
C9 C8 C13 N6 3.3(5) . . . . ?
C12 C8 C13 N6 -172.5(3) . . . . ?
C9 C8 C13 N8 179.9(3) . . . . ?
C12 C8 C13 N8 4.0(5) . . . . ?
C13 N8 C14 N7 -0.5(3) . . . . ?
C13 N8 C14 S2 -179.8(2) . . . . ?
N6 N7 C14 N8 0.4(4) . . . . ?
N6 N7 C14 S2 179.6(2) . . . . ?
Zn1 S2 C14 N8 -171.9(2) 4_565 . . . ?
Zn1 S2 C14 N7 9.0(3) 4_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.066

#===END

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 665213'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 N8 O2 S2 Zn'
_chemical_formula_weight         453.80

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.9622(11)
_cell_length_b                   17.9622(11)
_cell_length_c                   21.890(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7062.7(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2279
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.44

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.708492
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17848
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1560
_reflns_number_gt                1243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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^)+(0.0191P)^2^+12.7753P] 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         1560
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Zn1 Zn 0.2500 0.45546(2) 0.0000 0.03141(14) Uani 1 2 d S . .
S2 S 0.29890(4) 0.65290(4) -0.02388(4) 0.0520(2) Uani 1 1 d . . .
N1 N 0.33991(12) 0.51484(12) 0.01832(10) 0.0366(5) Uani 1 1 d . . .
N4 N 0.62772(12) 0.51481(12) 0.18268(10) 0.0359(5) Uani 1 1 d . . .
N3 N 0.41517(12) 0.60764(12) 0.04630(11) 0.0407(6) Uani 1 1 d . . .
C2 C 0.43957(14) 0.54069(15) 0.06666(12) 0.0361(6) Uani 1 1 d . . .
C6 C 0.58870(16) 0.57819(16) 0.18144(14) 0.0459(7) Uani 1 1 d . . .
H6 H 0.6029 0.6168 0.2073 0.055 Uiso 1 1 calc R . .
N2 N 0.39628(12) 0.48379(12) 0.05099(10) 0.0389(6) Uani 1 1 d . . .
C5 C 0.60496(16) 0.45979(17) 0.14604(13) 0.0475(8) Uani 1 1 d . . .
H5 H 0.6310 0.4150 0.1467 0.057 Uiso 1 1 calc R . .
C7 C 0.52829(16) 0.58888(16) 0.14356(14) 0.0470(8) Uani 1 1 d . . .
H7 H 0.5031 0.6341 0.1436 0.056 Uiso 1 1 calc R . .
C1 C 0.35330(15) 0.58864(15) 0.01692(12) 0.0372(6) Uani 1 1 d . . .
C4 C 0.54489(16) 0.46614(17) 0.10730(14) 0.0461(7) Uani 1 1 d . . .
H4 H 0.5311 0.4264 0.0826 0.055 Uiso 1 1 calc R . .
C3 C 0.50545(14) 0.53173(15) 0.10547(12) 0.0345(6) Uani 1 1 d . . .
O1A O 0.5000 0.7500 1.0009(15) 0.180(10) Uani 0.50 2 d SP A 1
O1B O 0.5000 0.7500 1.0507(16) 0.171(15) Uiso 0.25 2 d SP B 2
O1C O 0.509(4) 0.719(3) 0.987(2) 0.31(3) Uiso 0.25 1 d P . 3
O1D O 0.527(2) 0.7127(18) 0.8728(16) 0.202(10) Uiso 0.25 1 d P . 4
O1E O 0.5000 0.7500 0.936(3) 0.228(16) Uiso 0.25 2 d SP C 5

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
Zn1 0.0350(2) 0.0296(2) 0.0296(2) 0.000 -0.00540(19) 0.000
S2 0.0536(5) 0.0456(4) 0.0568(5) 0.0179(4) -0.0200(4) -0.0063(4)
N1 0.0354(12) 0.0381(13) 0.0364(13) 0.0035(10) -0.0089(10) -0.0016(10)
N4 0.0338(12) 0.0422(13) 0.0318(12) 0.0000(10) -0.0011(10) -0.0003(10)
N3 0.0398(13) 0.0390(13) 0.0433(14) 0.0066(11) -0.0101(11) -0.0047(10)
C2 0.0357(14) 0.0391(15) 0.0334(15) 0.0044(13) -0.0022(12) -0.0042(12)
C6 0.0491(18) 0.0398(16) 0.0486(19) -0.0008(14) -0.0147(15) -0.0058(13)
N2 0.0321(12) 0.0410(13) 0.0436(14) 0.0065(11) -0.0057(11) 0.0014(10)
C5 0.0473(17) 0.0512(18) 0.0440(17) -0.0116(15) -0.0104(14) 0.0145(14)
C7 0.0464(18) 0.0378(16) 0.0568(19) 0.0034(15) -0.0147(15) 0.0001(13)
C1 0.0373(15) 0.0386(15) 0.0358(15) 0.0053(12) -0.0066(12) -0.0037(12)
C4 0.0457(16) 0.0525(17) 0.0402(17) -0.0126(14) -0.0097(14) 0.0071(14)
C3 0.0303(13) 0.0441(15) 0.0290(14) 0.0059(12) -0.0003(11) -0.0047(12)
O1A 0.144(14) 0.167(19) 0.23(3) 0.000 0.000 -0.106(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
Zn1 N1 1.976(2) . ?
Zn1 N1 1.976(2) 5 ?
Zn1 N4 2.047(2) 24 ?
Zn1 N4 2.047(2) 20_656 ?
S2 C1 1.756(3) . ?
S2 S2 2.0441(17) 5 ?
N1 C1 1.347(3) . ?
N1 N2 1.359(3) . ?
N4 C5 1.337(3) . ?
N4 C6 1.337(4) . ?
N4 Zn1 2.047(2) 27_565 ?
N3 C1 1.329(3) . ?
N3 C2 1.355(3) . ?
C2 N2 1.329(3) . ?
C2 C3 1.466(4) . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.377(4) . ?
C5 H5 0.9300 . ?
C7 C3 1.385(4) . ?
C7 H7 0.9300 . ?
C4 C3 1.375(4) . ?
C4 H4 0.9300 . ?
O1C O1C 1.15(11) 10_564 ?
O1D O1D 1.17(3) 19_577 ?
O1D O1D 1.17(3) 28_657 ?
O1D O1D 1.65(4) 10_564 ?

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 Zn1 N1 114.68(13) . 5 ?
N1 Zn1 N4 114.08(9) . 24 ?
N1 Zn1 N4 109.16(9) 5 24 ?
N1 Zn1 N4 109.16(9) . 20_656 ?
N1 Zn1 N4 114.08(9) 5 20_656 ?
N4 Zn1 N4 94.00(12) 24 20_656 ?
C1 S2 S2 102.60(10) . 5 ?
C1 N1 N2 106.4(2) . . ?
C1 N1 Zn1 132.23(18) . . ?
N2 N1 Zn1 119.60(16) . . ?
C5 N4 C6 117.2(2) . . ?
C5 N4 Zn1 122.98(19) . 27_565 ?
C6 N4 Zn1 118.86(18) . 27_565 ?
C1 N3 C2 101.6(2) . . ?
N2 C2 N3 114.1(2) . . ?
N2 C2 C3 122.5(2) . . ?
N3 C2 C3 123.3(2) . . ?
N4 C6 C7 122.9(3) . . ?
N4 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C2 N2 N1 104.8(2) . . ?
N4 C5 C4 123.2(3) . . ?
N4 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C6 C7 C3 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C3 C7 H7 120.3 . . ?
N3 C1 N1 113.0(2) . . ?
N3 C1 S2 122.9(2) . . ?
N1 C1 S2 124.0(2) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C3 C7 117.7(2) . . ?
C4 C3 C2 121.8(2) . . ?
C7 C3 C2 120.5(2) . . ?
O1D O1D O1D 89.6(6) 19_577 28_657 ?
O1D O1D O1D 45.2(3) 19_577 10_564 ?
O1D O1D O1D 45.2(3) 28_657 10_564 ?

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 Zn1 N1 C1 -5.0(2) 5 . . . ?
N4 Zn1 N1 C1 121.9(2) 24 . . . ?
N4 Zn1 N1 C1 -134.4(2) 20_656 . . . ?
N1 Zn1 N1 N2 157.6(2) 5 . . . ?
N4 Zn1 N1 N2 -75.4(2) 24 . . . ?
N4 Zn1 N1 N2 28.2(2) 20_656 . . . ?
C1 N3 C2 N2 0.2(3) . . . . ?
C1 N3 C2 C3 -176.5(3) . . . . ?
C5 N4 C6 C7 -1.4(4) . . . . ?
Zn1 N4 C6 C7 -170.5(2) 27_565 . . . ?
N3 C2 N2 N1 0.0(3) . . . . ?
C3 C2 N2 N1 176.7(2) . . . . ?
C1 N1 N2 C2 -0.2(3) . . . . ?
Zn1 N1 N2 C2 -166.94(18) . . . . ?
C6 N4 C5 C4 1.0(4) . . . . ?
Zn1 N4 C5 C4 169.5(2) 27_565 . . . ?
N4 C6 C7 C3 1.0(5) . . . . ?
C2 N3 C1 N1 -0.4(3) . . . . ?
C2 N3 C1 S2 -176.1(2) . . . . ?
N2 N1 C1 N3 0.4(3) . . . . ?
Zn1 N1 C1 N3 164.75(19) . . . . ?
N2 N1 C1 S2 176.1(2) . . . . ?
Zn1 N1 C1 S2 -19.6(4) . . . . ?
S2 S2 C1 N3 -115.5(2) 5 . . . ?
S2 S2 C1 N1 69.2(3) 5 . . . ?
N4 C5 C4 C3 -0.1(5) . . . . ?
C5 C4 C3 C7 -0.3(4) . . . . ?
C5 C4 C3 C2 -177.9(3) . . . . ?
C6 C7 C3 C4 -0.1(4) . . . . ?
C6 C7 C3 C2 177.5(3) . . . . ?
N2 C2 C3 C4 28.0(4) . . . . ?
N3 C2 C3 C4 -155.6(3) . . . . ?
N2 C2 C3 C7 -149.5(3) . . . . ?
N3 C2 C3 C7 26.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052

#===END

data_Hptt
_database_code_depnum_ccdc_archive 'CCDC 665214'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H6 N4 S'
_chemical_formula_weight         178.22

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.767(4)
_cell_length_b                   3.9631(6)
_cell_length_c                   17.583(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.024(2)
_cell_angle_gamma                90.00
_cell_volume                     1527.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1527
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.41

_exptl_crystal_description       Strip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.793441
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_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  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3796
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1348
_reflns_number_gt                1071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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^)+(0.0259P)^2^+1.4436P] 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         1348
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S1 S 0.03323(2) -0.10012(15) 0.16573(4) 0.03675(19) Uani 1 1 d . . .
N1 N 0.16860(8) 0.7025(5) 0.65712(12) 0.0375(5) Uani 1 1 d . . .
N2 N 0.17067(7) 0.3771(5) 0.37666(11) 0.0339(4) Uani 1 1 d . . .
N3 N 0.14007(7) 0.2202(5) 0.29157(11) 0.0328(4) Uani 1 1 d . . .
H3A H 0.1555 0.2193 0.2574 0.039 Uiso 1 1 d R . .
N4 N 0.08226(7) 0.1757(4) 0.33702(11) 0.0300(4) Uani 1 1 d . . .
H4A H 0.0520 0.1103 0.3395 0.036 Uiso 1 1 d R . .
C1 C 0.14594(9) 0.4701(5) 0.48992(13) 0.0279(5) Uani 1 1 d . . .
C2 C 0.10134(10) 0.4547(6) 0.50663(14) 0.0351(5) Uani 1 1 d . . .
H2 H 0.0630 0.3660 0.4623 0.042 Uiso 1 1 calc R . .
C3 C 0.11476(10) 0.5734(6) 0.59018(14) 0.0397(6) Uani 1 1 d . . .
H3 H 0.0844 0.5626 0.6004 0.048 Uiso 1 1 calc R . .
C4 C 0.21105(10) 0.7189(6) 0.63949(14) 0.0384(6) Uani 1 1 d . . .
H4 H 0.2489 0.8099 0.6849 0.046 Uiso 1 1 calc R . .
C5 C 0.20187(9) 0.6092(6) 0.55818(14) 0.0361(5) Uani 1 1 d . . .
H5 H 0.2327 0.6280 0.5491 0.043 Uiso 1 1 calc R . .
C6 C 0.13404(9) 0.3433(5) 0.40278(13) 0.0287(5) Uani 1 1 d . . .
C7 C 0.08550(9) 0.0985(5) 0.26488(13) 0.0298(5) 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
S1 0.0365(3) 0.0415(4) 0.0326(3) -0.0078(3) 0.0201(3) 0.0014(3)
N1 0.0399(10) 0.0484(13) 0.0284(9) -0.0023(8) 0.0221(9) -0.0031(9)
N2 0.0313(9) 0.0476(12) 0.0258(9) -0.0010(8) 0.0181(8) -0.0016(8)
N3 0.0306(9) 0.0468(12) 0.0257(9) -0.0008(8) 0.0189(8) 0.0024(8)
N4 0.0298(9) 0.0384(11) 0.0270(9) -0.0006(8) 0.0194(8) -0.0013(8)
C1 0.0299(11) 0.0313(12) 0.0237(10) 0.0038(9) 0.0161(9) 0.0018(9)
C2 0.0317(11) 0.0444(14) 0.0307(11) -0.0038(10) 0.0188(10) -0.0065(10)
C3 0.0408(13) 0.0517(15) 0.0379(12) -0.0044(11) 0.0292(11) -0.0059(11)
C4 0.0303(12) 0.0521(15) 0.0290(12) -0.0031(11) 0.0147(10) -0.0058(10)
C5 0.0300(11) 0.0510(15) 0.0324(11) -0.0003(11) 0.0209(10) -0.0022(10)
C6 0.0268(10) 0.0344(13) 0.0248(10) 0.0036(9) 0.0148(9) 0.0029(9)
C7 0.0306(11) 0.0328(12) 0.0279(11) 0.0031(9) 0.0178(9) 0.0070(9)

_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
S1 C7 1.678(2) . ?
N1 C3 1.333(3) . ?
N1 C4 1.340(3) . ?
N2 C6 1.307(2) . ?
N2 N3 1.375(2) . ?
N3 C7 1.341(3) . ?
N3 H3A 0.9025 . ?
N4 C7 1.355(2) . ?
N4 C6 1.364(3) . ?
N4 H4A 0.8755 . ?
C1 C2 1.385(3) . ?
C1 C5 1.387(3) . ?
C1 C6 1.463(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

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
C3 N1 C4 116.42(18) . . ?
C6 N2 N3 103.74(16) . . ?
C7 N3 N2 113.11(16) . . ?
C7 N3 H3A 126.0 . . ?
N2 N3 H3A 120.7 . . ?
C7 N4 C6 108.89(16) . . ?
C7 N4 H4A 122.6 . . ?
C6 N4 H4A 128.4 . . ?
C2 C1 C5 117.89(18) . . ?
C2 C1 C6 120.72(18) . . ?
C5 C1 C6 121.39(17) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N1 C3 C2 124.05(19) . . ?
N1 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
N1 C4 C5 123.8(2) . . ?
N1 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C1 119.05(19) . . ?
C4 C5 H5 120.5 . . ?
C1 C5 H5 120.5 . . ?
N2 C6 N4 110.76(17) . . ?
N2 C6 C1 125.20(18) . . ?
N4 C6 C1 124.04(17) . . ?
N3 C7 N4 103.49(17) . . ?
N3 C7 S1 128.56(15) . . ?
N4 C7 S1 127.95(15) . . ?

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
C6 N2 N3 C7 1.2(2) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C2 C3 179.2(2) . . . . ?
C4 N1 C3 C2 1.0(4) . . . . ?
C1 C2 C3 N1 -0.3(4) . . . . ?
C3 N1 C4 C5 -0.6(3) . . . . ?
N1 C4 C5 C1 -0.5(4) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
C6 C1 C5 C4 -178.8(2) . . . . ?
N3 N2 C6 N4 -0.6(2) . . . . ?
N3 N2 C6 C1 -179.88(19) . . . . ?
C7 N4 C6 N2 -0.2(2) . . . . ?
C7 N4 C6 C1 179.11(18) . . . . ?
C2 C1 C6 N2 172.7(2) . . . . ?
C5 C1 C6 N2 -7.2(3) . . . . ?
C2 C1 C6 N4 -6.5(3) . . . . ?
C5 C1 C6 N4 173.5(2) . . . . ?
N2 N3 C7 N4 -1.3(2) . . . . ?
N2 N3 C7 S1 178.35(16) . . . . ?
C6 N4 C7 N3 0.9(2) . . . . ?
C6 N4 C7 S1 -178.76(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.043

#===END

data_dppt.2H~2~O
_database_code_depnum_ccdc_archive 'CCDC 665215'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 N8 O2 S2'
_chemical_formula_weight         390.45

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   P2(1)/n

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

_cell_length_a                   15.643(2)
_cell_length_b                   7.6580(11)
_cell_length_c                   15.707(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.450(2)
_cell_angle_gamma                90.00
_cell_volume                     1784.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1328
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.64

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.719365
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8845
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3132
_reflns_number_gt                2264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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^)+(0.0381P)^2^+1.5891P] 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         3132
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
S1 S 0.75219(5) 1.20238(12) 0.83482(5) 0.0449(2) Uani 1 1 d . . .
S2 S 0.69879(6) 0.98867(11) 0.88043(6) 0.0450(2) Uani 1 1 d . . .
N1 N 0.56600(17) 1.3252(3) 0.61360(17) 0.0429(6) Uani 1 1 d . . .
N2 N 0.61029(17) 1.3340(3) 0.70220(16) 0.0412(6) Uani 1 1 d . . .
H2 H 0.5962 1.4023 0.7391 0.049 Uiso 1 1 calc R . .
N3 N 0.68306(16) 1.1350(3) 0.65269(16) 0.0372(6) Uani 1 1 d . . .
N4 N 0.53312(18) 1.0255(4) 0.31635(17) 0.0467(7) Uani 1 1 d . . .
N5 N 0.47411(16) 1.1701(3) 0.89775(16) 0.0370(6) Uani 1 1 d . . .
N6 N 0.52696(16) 1.0931(3) 0.85582(16) 0.0387(6) Uani 1 1 d . . .
H6' H 0.5090 1.0541 0.8017 0.046 Uiso 1 1 calc R . .
N7 N 0.61762(16) 1.1581(3) 0.98963(15) 0.0356(6) Uani 1 1 d . . .
N8 N 0.44932(17) 1.4659(3) 1.17989(17) 0.0416(6) Uani 1 1 d . . .
C1 C 0.61215(19) 1.2030(4) 0.58624(19) 0.0353(7) Uani 1 1 d . . .
C2 C 0.67931(19) 1.2218(4) 0.72488(19) 0.0365(7) Uani 1 1 d . . .
C3 C 0.58643(19) 1.1446(4) 0.49286(19) 0.0364(7) Uani 1 1 d . . .
C4 C 0.6312(2) 1.0099(4) 0.4665(2) 0.0464(8) Uani 1 1 d . . .
H4 H 0.6802 0.9564 0.5081 0.056 Uiso 1 1 calc R . .
C5 C 0.6031(2) 0.9555(5) 0.3788(2) 0.0538(9) Uani 1 1 d . . .
H5 H 0.6345 0.8655 0.3623 0.065 Uiso 1 1 calc R . .
C6 C 0.4900(2) 1.1551(4) 0.3422(2) 0.0463(8) Uani 1 1 d . . .
H6 H 0.4408 1.2052 0.2994 0.056 Uiso 1 1 calc R . .
C7 C 0.5139(2) 1.2190(4) 0.4281(2) 0.0437(8) Uani 1 1 d . . .
H7 H 0.4820 1.3106 0.4426 0.052 Uiso 1 1 calc R . .
C8 C 0.53148(19) 1.2085(4) 0.97838(18) 0.0325(6) Uani 1 1 d . . .
C9 C 0.61187(19) 1.0865(4) 0.91127(19) 0.0359(7) Uani 1 1 d . . .
C10 C 0.50310(19) 1.2961(4) 1.04804(19) 0.0333(6) Uani 1 1 d . . .
C11 C 0.4131(2) 1.3343(4) 1.0349(2) 0.0395(7) Uani 1 1 d . . .
H11 H 0.3691 1.3043 0.9815 0.047 Uiso 1 1 calc R . .
C12 C 0.3900(2) 1.4173(4) 1.1022(2) 0.0427(8) Uani 1 1 d . . .
H12 H 0.3294 1.4408 1.0929 0.051 Uiso 1 1 calc R . .
C13 C 0.5354(2) 1.4300(4) 1.1914(2) 0.0462(8) Uani 1 1 d . . .
H13 H 0.5780 1.4631 1.2451 0.055 Uiso 1 1 calc R . .
C14 C 0.5650(2) 1.3466(4) 1.1283(2) 0.0408(7) Uani 1 1 d . . .
H14 H 0.6261 1.3245 1.1397 0.049 Uiso 1 1 calc R . .
O1 O 0.7676(2) 1.0829(5) 0.1540(2) 0.1307(15) Uani 1 1 d . . .
H1A H 0.7332 1.0989 0.1006 0.196 Uiso 1 1 d R . .
H1B H 0.7727 0.9766 0.1705 0.196 Uiso 1 1 d R . .
O2 O 0.7162(2) 0.7761(8) 0.1996(3) 0.173(2) Uani 1 1 d . . .
H2A H 0.7215 0.7130 0.2456 0.260 Uiso 1 1 d R . .
H2B H 0.6600 0.7886 0.1731 0.260 Uiso 1 1 d 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
S1 0.0378(4) 0.0617(5) 0.0347(4) -0.0095(4) 0.0105(3) -0.0068(4)
S2 0.0517(5) 0.0455(5) 0.0418(5) 0.0004(4) 0.0204(4) 0.0131(4)
N1 0.0495(15) 0.0463(16) 0.0350(15) -0.0028(12) 0.0163(12) 0.0041(12)
N2 0.0501(16) 0.0413(15) 0.0358(15) -0.0080(12) 0.0187(12) 0.0025(12)
N3 0.0366(13) 0.0439(15) 0.0335(14) -0.0058(12) 0.0144(11) -0.0014(11)
N4 0.0502(16) 0.0559(17) 0.0330(15) -0.0041(13) 0.0117(12) -0.0024(14)
N5 0.0391(13) 0.0435(15) 0.0295(13) -0.0017(11) 0.0123(11) 0.0022(11)
N6 0.0456(15) 0.0423(15) 0.0272(14) -0.0044(11) 0.0102(11) 0.0012(12)
N7 0.0384(14) 0.0378(14) 0.0315(14) -0.0020(11) 0.0121(10) 0.0034(11)
N8 0.0502(16) 0.0426(15) 0.0366(15) -0.0025(12) 0.0201(12) 0.0035(12)
C1 0.0379(16) 0.0352(16) 0.0366(17) -0.0016(13) 0.0171(13) -0.0035(13)
C2 0.0384(16) 0.0415(17) 0.0333(17) -0.0061(14) 0.0166(13) -0.0078(14)
C3 0.0405(16) 0.0394(17) 0.0323(16) -0.0031(13) 0.0157(13) -0.0061(13)
C4 0.0453(18) 0.056(2) 0.0335(18) -0.0080(15) 0.0069(14) 0.0069(16)
C5 0.056(2) 0.062(2) 0.042(2) -0.0131(17) 0.0136(17) 0.0098(18)
C6 0.0509(19) 0.051(2) 0.0349(18) 0.0055(15) 0.0104(15) 0.0030(16)
C7 0.0521(19) 0.0418(18) 0.0386(18) -0.0001(15) 0.0162(15) 0.0042(15)
C8 0.0392(16) 0.0312(15) 0.0280(15) 0.0014(12) 0.0121(12) -0.0001(13)
C9 0.0416(17) 0.0340(16) 0.0333(17) 0.0010(13) 0.0138(13) 0.0027(13)
C10 0.0391(16) 0.0321(15) 0.0311(16) 0.0023(13) 0.0144(12) -0.0006(13)
C11 0.0405(17) 0.0423(18) 0.0350(17) -0.0020(14) 0.0110(13) -0.0013(14)
C12 0.0390(17) 0.0460(19) 0.047(2) 0.0025(15) 0.0188(15) 0.0052(15)
C13 0.0447(19) 0.057(2) 0.0360(18) -0.0085(15) 0.0109(14) -0.0010(16)
C14 0.0380(16) 0.0491(19) 0.0375(18) -0.0013(15) 0.0151(14) 0.0023(14)
O1 0.100(3) 0.159(4) 0.097(3) -0.001(3) -0.019(2) 0.012(3)
O2 0.069(2) 0.290(6) 0.136(4) 0.067(4) -0.001(2) -0.008(3)

_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
S1 C2 1.749(3) . ?
S1 S2 2.0659(13) . ?
S2 C9 1.750(3) . ?
N1 C1 1.334(4) . ?
N1 N2 1.346(3) . ?
N2 C2 1.337(4) . ?
N2 H2 0.8600 . ?
N3 C2 1.332(4) . ?
N3 C1 1.363(4) . ?
N4 C5 1.330(4) . ?
N4 C6 1.333(4) . ?
N5 C8 1.333(3) . ?
N5 N6 1.345(3) . ?
N6 C9 1.339(4) . ?
N6 H6' 0.8600 . ?
N7 C9 1.324(3) . ?
N7 C8 1.358(4) . ?
N8 C13 1.330(4) . ?
N8 C12 1.331(4) . ?
C1 C3 1.463(4) . ?
C3 C4 1.382(4) . ?
C3 C7 1.384(4) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.371(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.467(4) . ?
C10 C14 1.380(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8502 . ?
O2 H2A 0.8503 . ?
O2 H2B 0.8501 . ?

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 S1 S2 101.60(10) . . ?
C9 S2 S1 101.06(10) . . ?
C1 N1 N2 102.4(2) . . ?
C2 N2 N1 110.6(2) . . ?
C2 N2 H2 124.7 . . ?
N1 N2 H2 124.7 . . ?
C2 N3 C1 102.5(2) . . ?
C5 N4 C6 116.9(3) . . ?
C8 N5 N6 103.2(2) . . ?
C9 N6 N5 109.6(2) . . ?
C9 N6 H6' 125.2 . . ?
N5 N6 H6' 125.2 . . ?
C9 N7 C8 102.9(2) . . ?
C13 N8 C12 116.7(3) . . ?
N1 C1 N3 114.4(3) . . ?
N1 C1 C3 122.2(3) . . ?
N3 C1 C3 123.4(3) . . ?
N3 C2 N2 110.1(3) . . ?
N3 C2 S1 127.4(2) . . ?
N2 C2 S1 122.5(2) . . ?
C4 C3 C7 117.6(3) . . ?
C4 C3 C1 121.6(3) . . ?
C7 C3 C1 120.8(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N4 C5 C4 123.1(3) . . ?
N4 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N4 C6 C7 124.0(3) . . ?
N4 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C3 118.7(3) . . ?
C6 C7 H7 120.6 . . ?
C3 C7 H7 120.6 . . ?
N5 C8 N7 113.8(2) . . ?
N5 C8 C10 122.5(3) . . ?
N7 C8 C10 123.7(2) . . ?
N7 C9 N6 110.5(3) . . ?
N7 C9 S2 127.2(2) . . ?
N6 C9 S2 122.3(2) . . ?
C14 C10 C11 117.5(3) . . ?
C14 C10 C8 121.3(3) . . ?
C11 C10 C8 121.2(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N8 C12 C11 123.8(3) . . ?
N8 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N8 C13 C14 123.7(3) . . ?
N8 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C10 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C10 C14 H14 120.4 . . ?
H1A O1 H1B 114.1 . . ?
H2A O2 H2B 106.7 . . ?

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
C2 S1 S2 C9 -82.68(14) . . . . ?
C1 N1 N2 C2 0.2(3) . . . . ?
C8 N5 N6 C9 0.5(3) . . . . ?
N2 N1 C1 N3 -0.2(3) . . . . ?
N2 N1 C1 C3 178.2(3) . . . . ?
C2 N3 C1 N1 0.1(3) . . . . ?
C2 N3 C1 C3 -178.3(3) . . . . ?
C1 N3 C2 N2 0.0(3) . . . . ?
C1 N3 C2 S1 -179.0(2) . . . . ?
N1 N2 C2 N3 -0.2(3) . . . . ?
N1 N2 C2 S1 178.9(2) . . . . ?
S2 S1 C2 N3 -83.3(3) . . . . ?
S2 S1 C2 N2 97.8(2) . . . . ?
N1 C1 C3 C4 -175.7(3) . . . . ?
N3 C1 C3 C4 2.6(4) . . . . ?
N1 C1 C3 C7 2.0(4) . . . . ?
N3 C1 C3 C7 -179.7(3) . . . . ?
C7 C3 C4 C5 0.2(5) . . . . ?
C1 C3 C4 C5 177.9(3) . . . . ?
C6 N4 C5 C4 0.4(5) . . . . ?
C3 C4 C5 N4 -0.7(5) . . . . ?
C5 N4 C6 C7 0.2(5) . . . . ?
N4 C6 C7 C3 -0.7(5) . . . . ?
C4 C3 C7 C6 0.5(5) . . . . ?
C1 C3 C7 C6 -177.3(3) . . . . ?
N6 N5 C8 N7 -0.6(3) . . . . ?
N6 N5 C8 C10 179.8(3) . . . . ?
C9 N7 C8 N5 0.4(3) . . . . ?
C9 N7 C8 C10 -180.0(3) . . . . ?
C8 N7 C9 N6 -0.1(3) . . . . ?
C8 N7 C9 S2 -178.3(2) . . . . ?
N5 N6 C9 N7 -0.3(3) . . . . ?
N5 N6 C9 S2 178.0(2) . . . . ?
S1 S2 C9 N7 -87.2(3) . . . . ?
S1 S2 C9 N6 94.7(2) . . . . ?
N5 C8 C10 C14 -174.8(3) . . . . ?
N7 C8 C10 C14 5.6(4) . . . . ?
N5 C8 C10 C11 3.9(4) . . . . ?
N7 C8 C10 C11 -175.7(3) . . . . ?
C14 C10 C11 C12 -0.9(4) . . . . ?
C8 C10 C11 C12 -179.7(3) . . . . ?
C13 N8 C12 C11 -0.3(5) . . . . ?
C10 C11 C12 N8 0.8(5) . . . . ?
C12 N8 C13 C14 -0.2(5) . . . . ?
N8 C13 C14 C10 0.0(5) . . . . ?
C11 C10 C14 C13 0.6(4) . . . . ?
C8 C10 C14 C13 179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.053

#===END

data_dppt.2CH~3~CN
_database_code_depnum_ccdc_archive 'CCDC 665216'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 N10 S2'
_chemical_formula_weight         436.52

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   7.713(3)
_cell_length_b                   16.871(7)
_cell_length_c                   16.121(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.764(7)
_cell_angle_gamma                90.00
_cell_volume                     2096.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1131
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      22.39

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.672993
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5548
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1833
_reflns_number_gt                1325
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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^)+(0.0395P)^2^+1.1856P] 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         1833
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
S1 S -0.11473(8) 0.54803(3) 0.28137(3) 0.0443(2) Uani 1 1 d . . .
N1 N 0.2136(2) 0.74122(12) 0.70335(11) 0.0486(5) Uani 1 1 d . . .
N2 N -0.0833(2) 0.73869(10) 0.41569(11) 0.0415(5) Uani 1 1 d . . .
N3 N -0.1279(2) 0.69613(10) 0.34767(10) 0.0392(5) Uani 1 1 d . . .
H3A H -0.1844 0.7195 0.3035 0.047 Uiso 1 1 d R . .
N4 N 0.0046(2) 0.61121(10) 0.43020(10) 0.0393(4) Uani 1 1 d . . .
N5 N 0.4544(4) 0.51987(18) 0.1188(2) 0.0978(10) Uani 1 1 d . . .
C1 C 0.0697(3) 0.70432(13) 0.54681(12) 0.0361(5) Uani 1 1 d . . .
C2 C 0.1607(3) 0.64830(14) 0.59347(14) 0.0478(6) Uani 1 1 d . . .
H2 H 0.1753 0.5972 0.5731 0.057 Uiso 1 1 calc R . .
C3 C 0.2294(3) 0.66913(15) 0.67034(14) 0.0527(7) Uani 1 1 d . . .
H3 H 0.2900 0.6308 0.7009 0.063 Uiso 1 1 calc R . .
C4 C 0.1250(3) 0.79439(15) 0.65774(14) 0.0482(6) Uani 1 1 d . . .
H4 H 0.1119 0.8450 0.6795 0.058 Uiso 1 1 calc R . .
C5 C 0.0522(3) 0.77901(13) 0.58068(13) 0.0438(6) Uani 1 1 d . . .
H5 H -0.0082 0.8184 0.5516 0.053 Uiso 1 1 calc R . .
C6 C -0.0036(3) 0.68491(12) 0.46381(13) 0.0351(5) Uani 1 1 d . . .
C7 C -0.0752(3) 0.62097(12) 0.35685(12) 0.0363(5) Uani 1 1 d . . .
C8 C 0.5736(4) 0.48448(18) 0.10476(19) 0.0664(8) Uani 1 1 d . . .
C9 C 0.7256(4) 0.43899(17) 0.0867(2) 0.0812(9) Uani 1 1 d . . .
H9A H 0.8133 0.4479 0.1293 0.122 Uiso 1 1 calc R . .
H9B H 0.7685 0.4551 0.0340 0.122 Uiso 1 1 calc R . .
H9C H 0.6965 0.3837 0.0848 0.122 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
S1 0.0618(4) 0.0396(3) 0.0310(3) -0.0018(3) -0.0066(3) -0.0091(3)
N1 0.0565(13) 0.0560(13) 0.0328(11) 0.0001(10) -0.0096(9) -0.0070(10)
N2 0.0517(12) 0.0416(11) 0.0305(10) -0.0038(9) -0.0092(8) 0.0022(9)
N3 0.0505(11) 0.0393(11) 0.0270(10) 0.0002(8) -0.0109(8) 0.0031(9)
N4 0.0518(11) 0.0385(11) 0.0272(9) 0.0026(8) -0.0061(8) -0.0005(9)
N5 0.081(2) 0.096(2) 0.117(3) -0.0220(19) 0.0170(18) -0.0020(17)
C1 0.0386(12) 0.0429(13) 0.0265(11) 0.0022(10) -0.0031(9) -0.0045(10)
C2 0.0643(16) 0.0424(13) 0.0357(13) -0.0017(11) -0.0133(11) -0.0006(12)
C3 0.0685(17) 0.0509(15) 0.0374(14) 0.0038(12) -0.0192(12) 0.0002(12)
C4 0.0578(15) 0.0479(14) 0.0383(13) -0.0099(11) -0.0062(11) -0.0012(12)
C5 0.0528(14) 0.0432(14) 0.0347(13) -0.0025(11) -0.0085(11) 0.0013(11)
C6 0.0387(12) 0.0398(12) 0.0266(11) 0.0009(10) -0.0013(9) -0.0020(10)
C7 0.0451(12) 0.0364(12) 0.0272(12) 0.0007(9) -0.0029(9) -0.0057(10)
C8 0.067(2) 0.0604(18) 0.072(2) -0.0132(15) 0.0085(16) -0.0154(16)
C9 0.075(2) 0.071(2) 0.098(3) -0.0211(18) 0.0060(18) -0.0070(17)

_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
S1 C7 1.751(2) . ?
S1 S1 2.0654(14) 2 ?
N1 C4 1.334(3) . ?
N1 C3 1.335(3) . ?
N2 C6 1.332(3) . ?
N2 N3 1.346(2) . ?
N3 C7 1.338(3) . ?
N3 H3A 0.9120 . ?
N4 C7 1.327(2) . ?
N4 C6 1.359(3) . ?
N5 C8 1.125(4) . ?
C1 C5 1.381(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.473(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.439(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
C7 S1 S1 101.95(8) . 2 ?
C4 N1 C3 116.4(2) . . ?
C6 N2 N3 102.28(16) . . ?
C7 N3 N2 110.26(16) . . ?
C7 N3 H3A 129.1 . . ?
N2 N3 H3A 120.6 . . ?
C7 N4 C6 102.46(17) . . ?
C5 C1 C2 117.49(19) . . ?
C5 C1 C6 121.49(19) . . ?
C2 C1 C6 121.0(2) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N1 C3 C2 123.6(2) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 C5 124.1(2) . . ?
N1 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C1 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C1 C5 H5 120.4 . . ?
N2 C6 N4 114.69(18) . . ?
N2 C6 C1 122.33(19) . . ?
N4 C6 C1 122.98(18) . . ?
N4 C7 N3 110.31(18) . . ?
N4 C7 S1 126.74(16) . . ?
N3 C7 S1 122.93(15) . . ?
N5 C8 C9 179.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C6 N2 N3 C7 0.0(2) . . . . ?
C5 C1 C2 C3 -0.2(3) . . . . ?
C6 C1 C2 C3 179.1(2) . . . . ?
C4 N1 C3 C2 0.3(4) . . . . ?
C1 C2 C3 N1 0.0(4) . . . . ?
C3 N1 C4 C5 -0.2(4) . . . . ?
N1 C4 C5 C1 0.0(4) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C6 C1 C5 C4 -179.1(2) . . . . ?
N3 N2 C6 N4 0.0(2) . . . . ?
N3 N2 C6 C1 179.94(18) . . . . ?
C7 N4 C6 N2 0.0(2) . . . . ?
C7 N4 C6 C1 -179.89(19) . . . . ?
C5 C1 C6 N2 3.0(3) . . . . ?
C2 C1 C6 N2 -176.2(2) . . . . ?
C5 C1 C6 N4 -177.0(2) . . . . ?
C2 C1 C6 N4 3.7(3) . . . . ?
C6 N4 C7 N3 -0.1(2) . . . . ?
C6 N4 C7 S1 -178.64(16) . . . . ?
N2 N3 C7 N4 0.1(2) . . . . ?
N2 N3 C7 S1 178.71(15) . . . . ?
S1 S1 C7 N4 -84.97(19) 2 . . . ?
S1 S1 C7 N3 96.63(18) 2 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039

#===END