# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;Facile formation of a Zn-C bond under an aerobic
condition using the tris(2-pyridylthio)methanido ligand
;
_publ_contact_author_name        'Prof. Takanori Nishioka'
_publ_contact_author_email       NISHIOKA@SCI.OSAKA-CU.AC.JP
loop_
_publ_author_name
'Takanori Nishioka'
'Akio Ichimura'
'Isamu Kinoshita'
"Ken'ichi Kitano"
'Naoto Kuwamura'
'Ryoko Santo'
'Rika Tanaka'

# Attachment 'Zntptm.cif'

data_ZnCltptm
_database_code_depnum_ccdc_archive 'CCDC 664489'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C16 H12 Cl N3 S3 Zn'
_chemical_formula_sum            'C16 H12 Cl N3 S3 Zn'
_chemical_formula_weight         443.29

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'
Cl Cl 0.1484 0.1585 '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   Cc

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'

_cell_length_a                   15.278(4)
_cell_length_b                   9.109(2)
_cell_length_c                   15.379(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.120(4)
_cell_angle_gamma                90.00
_cell_volume                     1750.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3629
_cell_measurement_theta_min      4.4017
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.6199
_diffrn_reflns_number            7566
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_theta_max         27.48

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063

_reflns_number_total             3447
_reflns_number_gt                3227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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^)+(0.0468P)^2^+5.4565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details Flack
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.425(17)
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     327
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.048
_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 0.11428(5) 0.20858(6) 0.08352(4) 0.02934(17) Uani 0.80 1 d P A 1
S1 S 0.09987(15) 0.2931(2) 0.28222(13) 0.0476(4) Uani 0.80 1 d P A 1
S2 S -0.09937(13) 0.3035(2) 0.06887(14) 0.0467(4) Uani 0.80 1 d P A 1
S3A S -0.0157(10) 0.021(2) 0.1594(14) 0.045(3) Uani 0.40 1 d P A 1
S3B S 0.0127(10) 0.025(2) 0.1857(14) 0.047(3) Uani 0.40 1 d P A 1
N1 N 0.2202(5) 0.3572(6) 0.2110(5) 0.0320(12) Uani 0.80 1 d P A 1
N2 N -0.0149(5) 0.3270(6) -0.0440(5) 0.0378(13) Uani 0.80 1 d P A 1
N3 N 0.0964(5) -0.0247(5) 0.0751(5) 0.0322(11) Uani 0.80 1 d P A 1
Cl1 Cl 0.22007(15) 0.2084(2) 0.01836(15) 0.0481(5) Uani 0.80 1 d P A 1
C1 C 0.0231(6) 0.2066(7) 0.1548(6) 0.0345(16) Uani 0.80 1 d P A 1
C2 C 0.1995(6) 0.3905(7) 0.2820(5) 0.0328(15) Uani 0.80 1 d P A 1
C3 C 0.2549(11) 0.5016(17) 0.3603(9) 0.044(3) Uani 0.80 1 d P A 1
H1 H 0.2386 0.5230 0.4100 0.053 Uiso 0.80 1 calc PR A 1
C4 C 0.3317(8) 0.5753(16) 0.3607(8) 0.054(3) Uani 0.80 1 d P A 1
H2 H 0.3698 0.6516 0.4110 0.065 Uiso 0.80 1 calc PR A 1
C5 C 0.3558(7) 0.5426(10) 0.2903(7) 0.060(2) Uani 0.80 1 d P A 1
H3 H 0.4108 0.5940 0.2919 0.072 Uiso 0.80 1 calc PR A 1
C6 C 0.2991(6) 0.4344(9) 0.2175(7) 0.0460(17) Uani 0.80 1 d P A 1
H4 H 0.3162 0.4121 0.1685 0.055 Uiso 0.80 1 calc PR A 1
C7 C -0.0932(6) 0.3694(7) -0.0363(5) 0.0340(15) Uani 0.80 1 d P A 1
C8 C -0.1733(6) 0.4692(10) -0.1055(8) 0.0479(18) Uani 0.80 1 d P A 1
H5 H -0.2267 0.4994 -0.0960 0.057 Uiso 0.80 1 calc PR A 1
C9 C -0.1710(8) 0.5210(12) -0.1877(7) 0.059(3) Uani 0.80 1 d P A 1
H6 H -0.2232 0.5901 -0.2361 0.071 Uiso 0.80 1 calc PR A 1
C10 C -0.0929(14) 0.473(2) -0.2009(14) 0.061(4) Uani 0.80 1 d P A 1
H7 H -0.0921 0.5071 -0.2589 0.074 Uiso 0.80 1 calc PR A 1
C11 C -0.0167(10) 0.3763(11) -0.1278(7) 0.051(3) Uani 0.80 1 d P A 1
H8 H 0.0366 0.3427 -0.1367 0.061 Uiso 0.80 1 calc PR A 1
C12 C 0.0496(6) -0.0844(8) 0.1166(6) 0.0374(15) Uani 0.80 1 d P A 1
C13 C 0.0361(9) -0.2382(10) 0.1168(8) 0.050(3) Uani 0.80 1 d P A 1
H9 H -0.0011 -0.2787 0.1437 0.060 Uiso 0.80 1 calc PR A 1
C14 C 0.0772(12) -0.3264(15) 0.0779(15) 0.055(4) Uani 0.80 1 d P A 1
H10 H 0.0737 -0.4302 0.0813 0.066 Uiso 0.80 1 calc PR A 1
C15 C 0.1237(10) -0.2628(15) 0.0338(10) 0.062(4) Uani 0.80 1 d P A 1
H11 H 0.1499 -0.3233 0.0032 0.074 Uiso 0.80 1 calc PR A 1
C16 C 0.1335(7) -0.1131(8) 0.0327(6) 0.0467(19) Uani 0.80 1 d P A 1
H12 H 0.1667 -0.0714 0.0019 0.056 Uiso 0.80 1 calc PR A 1
Zn2 Zn 0.03486(19) 0.2126(3) 0.07656(19) 0.0254(5) Uiso 0.20 1 d P B 2
S4 S 0.2504(5) 0.3063(7) 0.0939(5) 0.0407(14) Uiso 0.20 1 d P B 2
S5 S 0.1547(6) 0.0238(8) -0.0062(6) 0.0453(15) Uiso 0.20 1 d P B 2
S6A S 0.0426(13) 0.2825(16) -0.1286(13) 0.025(4) Uiso 0.10 1 d P B 2
S6B S 0.0640(14) 0.3044(19) -0.1104(14) 0.034(5) Uiso 0.10 1 d P B 2
N4 N 0.1653(17) 0.333(2) 0.2025(14) 0.028(4) Uiso 0.20 1 d PD B 2
N5 N 0.0569(18) -0.017(3) 0.0867(17) 0.030(5) Uiso 0.20 1 d PD B 2
N6 N -0.061(2) 0.354(3) -0.047(2) 0.029(6) Uiso 0.20 1 d PD B 2
Cl2 Cl -0.0718(6) 0.2156(8) 0.1402(6) 0.0481(15) Uiso 0.20 1 d P B 2
C17 C 0.1325(19) 0.208(3) 0.0142(19) 0.032(5) Uiso 0.20 1 d P B 2
C18 C 0.249(2) 0.381(3) 0.203(2) 0.022(6) Uiso 0.20 1 d PD B 2
C19 C 0.332(2) 0.476(3) 0.270(2) 0.042(8) Uiso 0.20 1 d PD B 2
H13 H 0.3869 0.5024 0.2624 0.050 Uiso 0.20 1 calc PR B 2
C20 C 0.324(4) 0.530(5) 0.351(4) 0.07(2) Uiso 0.20 1 d PD B 2
H14 H 0.3753 0.5970 0.4021 0.081 Uiso 0.20 1 calc PR B 2
C21 C 0.239(4) 0.480(7) 0.352(5) 0.06(2) Uiso 0.20 1 d PD B 2
H15 H 0.2370 0.5126 0.4090 0.067 Uiso 0.20 1 calc PR B 2
C22 C 0.157(3) 0.387(3) 0.2791(19) 0.036(7) Uiso 0.20 1 d PD B 2
H16 H 0.0991 0.3628 0.2831 0.043 Uiso 0.20 1 calc PR B 2
C23 C 0.104(2) -0.085(3) 0.046(2) 0.033(7) Uiso 0.20 1 d PD B 2
C24 C 0.121(4) -0.235(4) 0.045(4) 0.059(19) Uiso 0.20 1 d PD B 2
H17 H 0.1547 -0.2792 0.0160 0.071 Uiso 0.20 1 calc PR B 2
C25 C 0.080(5) -0.310(7) 0.093(5) 0.044(17) Uiso 0.20 1 d PD B 2
H18 H 0.0831 -0.4139 0.0920 0.053 Uiso 0.20 1 calc PR B 2
C26 C 0.035(3) -0.251(3) 0.142(3) 0.032(9) Uiso 0.20 1 d PD B 2
H19 H 0.0192 -0.3088 0.1833 0.038 Uiso 0.20 1 calc PR B 2
C27 C 0.016(3) -0.102(3) 0.127(3) 0.053(10) Uiso 0.20 1 d PD B 2
H20 H -0.0280 -0.0572 0.1452 0.064 Uiso 0.20 1 calc PR B 2
C28 C -0.042(3) 0.385(5) -0.120(3) 0.039(11) Uiso 0.20 1 d PD B 2
C29 C -0.101(3) 0.491(5) -0.198(4) 0.026(10) Uiso 0.20 1 d PD B 2
H21 H -0.0860 0.5084 -0.2492 0.031 Uiso 0.20 1 calc PR B 2
C30 C -0.181(3) 0.571(4) -0.204(3) 0.037(9) Uiso 0.20 1 d PD B 2
H22 H -0.2188 0.6458 -0.2557 0.045 Uiso 0.20 1 calc PR B 2
C31 C -0.205(3) 0.539(4) -0.131(3) 0.068(11) Uiso 0.20 1 d PD B 2
H23 H -0.2595 0.5881 -0.1312 0.082 Uiso 0.20 1 calc PR B 2
C32 C -0.142(2) 0.430(3) -0.057(2) 0.034(7) Uiso 0.20 1 d PD B 2
H24 H -0.1594 0.4053 -0.0087 0.041 Uiso 0.20 1 calc PR B 2

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 0.0371(3) 0.0256(3) 0.0385(3) -0.0007(3) 0.0294(3) -0.0011(3)
S1 0.0505(10) 0.0691(12) 0.0388(9) -0.0064(8) 0.0349(9) -0.0040(9)
S2 0.0392(9) 0.0650(11) 0.0490(10) 0.0009(8) 0.0330(8) 0.0080(7)
S3A 0.049(6) 0.042(3) 0.065(7) -0.005(4) 0.045(6) -0.014(5)
S3B 0.052(6) 0.046(3) 0.066(8) 0.005(5) 0.048(6) -0.011(5)
N1 0.026(3) 0.030(3) 0.038(3) -0.002(2) 0.018(3) -0.004(2)
N2 0.045(3) 0.036(3) 0.044(3) -0.006(2) 0.032(3) -0.005(2)
N3 0.033(3) 0.028(2) 0.033(3) 0.000(3) 0.018(3) 0.003(2)
Cl1 0.0626(11) 0.0464(11) 0.0692(13) -0.0062(8) 0.0576(11) -0.0046(7)
C1 0.039(4) 0.043(4) 0.038(4) -0.002(3) 0.031(3) -0.002(3)
C2 0.035(3) 0.033(3) 0.028(4) 0.005(2) 0.016(3) 0.010(3)
C3 0.057(7) 0.040(5) 0.022(4) -0.005(3) 0.015(4) 0.008(4)
C4 0.053(5) 0.049(6) 0.038(5) -0.003(4) 0.013(4) -0.004(4)
C5 0.061(5) 0.059(5) 0.050(5) -0.007(4) 0.027(4) -0.024(4)
C6 0.039(4) 0.045(4) 0.053(5) -0.008(3) 0.026(4) -0.020(3)
C7 0.027(3) 0.028(4) 0.040(4) -0.005(3) 0.015(3) -0.002(3)
C8 0.031(3) 0.044(4) 0.051(5) -0.001(4) 0.014(4) 0.004(3)
C9 0.047(5) 0.047(5) 0.044(5) 0.006(4) 0.004(4) -0.008(4)
C10 0.060(7) 0.070(9) 0.042(6) 0.011(5) 0.022(5) -0.016(5)
C11 0.064(7) 0.052(5) 0.034(4) 0.001(3) 0.027(5) -0.014(5)
C12 0.039(4) 0.030(4) 0.036(4) 0.004(3) 0.017(3) -0.004(3)
C13 0.055(5) 0.039(5) 0.039(5) 0.014(3) 0.017(4) -0.005(3)
C14 0.053(6) 0.024(4) 0.045(6) 0.000(4) 0.003(4) -0.003(3)
C15 0.071(7) 0.037(4) 0.043(6) -0.008(4) 0.013(5) -0.004(4)
C16 0.064(5) 0.030(4) 0.047(4) -0.004(3) 0.032(4) 0.001(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
Zn1 N2 2.111(7) . ?
Zn1 N3 2.137(5) . ?
Zn1 N1 2.155(6) . ?
Zn1 C1 2.213(6) . ?
Zn1 Cl1 2.3410(17) . ?
S1 C2 1.763(8) . ?
S1 C1 1.787(7) . ?
S2 C7 1.778(9) . ?
S2 C1 1.784(8) . ?
S3A C12 1.76(2) . ?
S3A C1 1.80(2) . ?
S3B C1 1.75(2) . ?
S3B C12 1.77(2) . ?
N1 C2 1.335(10) . ?
N1 C6 1.349(8) . ?
N2 C7 1.326(10) . ?
N2 C11 1.350(10) . ?
N3 C12 1.319(10) . ?
N3 C16 1.349(9) . ?
C2 C3 1.421(15) . ?
C3 C4 1.350(16) . ?
C3 H1 0.9500 . ?
C4 C5 1.361(13) . ?
C4 H2 0.9500 . ?
C5 C6 1.363(11) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C8 1.399(11) . ?
C8 C9 1.368(13) . ?
C8 H5 0.9500 . ?
C9 C10 1.390(17) . ?
C9 H6 0.9500 . ?
C10 C11 1.377(16) . ?
C10 H7 0.9500 . ?
C11 H8 0.9500 . ?
C12 C13 1.416(11) . ?
C13 C14 1.352(16) . ?
C13 H9 0.9500 . ?
C14 C15 1.361(15) . ?
C14 H10 0.9500 . ?
C15 C16 1.374(15) . ?
C15 H11 0.9500 . ?
C16 H12 0.9500 . ?
Zn2 N6 2.05(3) . ?
Zn2 N5 2.11(2) . ?
Zn2 N4 2.12(2) . ?
Zn2 C17 2.19(2) . ?
Zn2 Cl2 2.334(7) . ?
S4 C17 1.73(2) . ?
S4 C18 1.82(3) . ?
S5 C23 1.71(3) . ?
S5 C17 1.78(2) . ?
S6A C28 1.65(4) . ?
S6A C17 1.92(3) . ?
S6B C28 1.70(4) . ?
S6B C17 1.80(3) . ?
N4 C22 1.344(10) . ?
N4 C18 1.345(10) . ?
N5 C23 1.347(10) . ?
N5 C27 1.350(10) . ?
N6 C32 1.349(10) . ?
N6 C28 1.350(10) . ?
C18 C19 1.388(10) . ?
C19 C20 1.389(10) . ?
C19 H13 0.9500 . ?
C20 C21 1.390(10) . ?
C20 H14 0.9500 . ?
C21 C22 1.386(10) . ?
C21 H15 0.9500 . ?
C22 H16 0.9500 . ?
C23 C24 1.391(10) . ?
C24 C25 1.390(10) . ?
C24 H17 0.9500 . ?
C25 C26 1.388(10) . ?
C25 H18 0.9500 . ?
C26 C27 1.387(10) . ?
C26 H19 0.9500 . ?
C27 H20 0.9500 . ?
C28 C29 1.390(10) . ?
C29 C30 1.387(10) . ?
C29 H21 0.9500 . ?
C30 C31 1.391(10) . ?
C30 H22 0.9500 . ?
C31 C32 1.389(10) . ?
C31 H23 0.9500 . ?
C32 H24 0.9500 . ?

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
N2 Zn1 N3 115.7(2) . . ?
N2 Zn1 N1 109.6(2) . . ?
N3 Zn1 N1 133.1(2) . . ?
N2 Zn1 C1 86.9(3) . . ?
N3 Zn1 C1 85.8(3) . . ?
N1 Zn1 C1 84.9(3) . . ?
N2 Zn1 Cl1 96.28(19) . . ?
N3 Zn1 Cl1 94.0(2) . . ?
N1 Zn1 Cl1 92.8(2) . . ?
C1 Zn1 Cl1 176.6(2) . . ?
C2 S1 C1 104.0(3) . . ?
C7 S2 C1 105.0(4) . . ?
C12 S3A C1 103.1(10) . . ?
C1 S3B C12 105.0(11) . . ?
C2 N1 C6 116.3(7) . . ?
C2 N1 Zn1 118.7(5) . . ?
C6 N1 Zn1 124.5(6) . . ?
C7 N2 C11 117.8(8) . . ?
C7 N2 Zn1 118.4(5) . . ?
C11 N2 Zn1 123.5(7) . . ?
C12 N3 C16 118.9(6) . . ?
C12 N3 Zn1 117.8(5) . . ?
C16 N3 Zn1 123.2(5) . . ?
S3B C1 S2 116.6(6) . . ?
S3B C1 S1 102.9(7) . . ?
S2 C1 S1 109.9(4) . . ?
S3B C1 S3A 12.5(9) . . ?
S2 C1 S3A 105.3(6) . . ?
S1 C1 S3A 113.1(7) . . ?
S3B C1 Zn1 108.8(7) . . ?
S2 C1 Zn1 108.7(3) . . ?
S1 C1 Zn1 109.7(3) . . ?
S3A C1 Zn1 110.0(7) . . ?
N1 C2 C3 123.3(8) . . ?
N1 C2 S1 119.9(5) . . ?
C3 C2 S1 116.8(7) . . ?
C4 C3 C2 116.8(10) . . ?
C4 C3 H1 121.6 . . ?
C2 C3 H1 121.6 . . ?
C3 C4 C5 121.3(11) . . ?
C3 C4 H2 119.3 . . ?
C5 C4 H2 119.3 . . ?
C4 C5 C6 118.5(9) . . ?
C4 C5 H3 120.8 . . ?
C6 C5 H3 120.8 . . ?
N1 C6 C5 123.8(8) . . ?
N1 C6 H4 118.1 . . ?
C5 C6 H4 118.1 . . ?
N2 C7 C8 124.0(8) . . ?
N2 C7 S2 120.4(5) . . ?
C8 C7 S2 115.6(8) . . ?
C9 C8 C7 116.9(8) . . ?
C9 C8 H5 121.6 . . ?
C7 C8 H5 121.6 . . ?
C8 C9 C10 120.5(11) . . ?
C8 C9 H6 119.8 . . ?
C10 C9 H6 119.8 . . ?
C11 C10 C9 118.4(15) . . ?
C11 C10 H7 120.8 . . ?
C9 C10 H7 120.8 . . ?
N2 C11 C10 122.4(14) . . ?
N2 C11 H8 118.8 . . ?
C10 C11 H8 118.8 . . ?
N3 C12 C13 121.9(8) . . ?
N3 C12 S3A 122.4(9) . . ?
C13 C12 S3A 115.2(10) . . ?
N3 C12 S3B 120.5(8) . . ?
C13 C12 S3B 117.4(10) . . ?
S3A C12 S3B 12.7(8) . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H9 120.6 . . ?
C12 C13 H9 120.6 . . ?
C13 C14 C15 118.4(13) . . ?
C13 C14 H10 120.8 . . ?
C15 C14 H10 120.8 . . ?
C14 C15 C16 121.4(16) . . ?
C14 C15 H11 119.3 . . ?
C16 C15 H11 119.3 . . ?
N3 C16 C15 120.4(10) . . ?
N3 C16 H12 119.8 . . ?
C15 C16 H12 119.8 . . ?
N6 Zn2 N5 133.7(9) . . ?
N6 Zn2 N4 108.2(8) . . ?
N5 Zn2 N4 114.9(7) . . ?
N6 Zn2 C17 84.8(10) . . ?
N5 Zn2 C17 83.9(10) . . ?
N4 Zn2 C17 83.7(8) . . ?
N6 Zn2 Cl2 94.8(8) . . ?
N5 Zn2 Cl2 95.8(8) . . ?
N4 Zn2 Cl2 97.3(6) . . ?
C17 Zn2 Cl2 179.0(7) . . ?
C17 S4 C18 106.4(12) . . ?
C23 S5 C17 106.3(13) . . ?
C28 S6A C17 100.7(16) . . ?
C28 S6B C17 104.3(16) . . ?
C22 N4 C18 117(2) . . ?
C22 N4 Zn2 118.5(19) . . ?
C18 N4 Zn2 124.0(17) . . ?
C23 N5 C27 118(3) . . ?
C23 N5 Zn2 122(2) . . ?
C27 N5 Zn2 120.1(19) . . ?
C32 N6 C28 115(3) . . ?
C32 N6 Zn2 123(2) . . ?
C28 N6 Zn2 122(3) . . ?
S4 C17 S5 112.7(13) . . ?
S4 C17 S6B 103.4(13) . . ?
S5 C17 S6B 109.0(13) . . ?
S4 C17 S6A 113.2(13) . . ?
S5 C17 S6A 102.4(12) . . ?
S6B C17 S6A 10.0(7) . . ?
S4 C17 Zn2 112.0(12) . . ?
S5 C17 Zn2 110.0(12) . . ?
S6B C17 Zn2 109.4(12) . . ?
S6A C17 Zn2 106.0(11) . . ?
N4 C18 C19 131(2) . . ?
N4 C18 S4 113(2) . . ?
C19 C18 S4 115.7(19) . . ?
C18 C19 C20 112(3) . . ?
C18 C19 H13 123.8 . . ?
C20 C19 H13 123.8 . . ?
C19 C20 C21 117(5) . . ?
C19 C20 H14 121.6 . . ?
C21 C20 H14 121.6 . . ?
C22 C21 C20 127(6) . . ?
C22 C21 H15 116.3 . . ?
C20 C21 H15 116.3 . . ?
N4 C22 C21 116(4) . . ?
N4 C22 H16 122.2 . . ?
C21 C22 H16 122.2 . . ?
N5 C23 C24 127(3) . . ?
N5 C23 S5 118(2) . . ?
C24 C23 S5 116(3) . . ?
C25 C24 C23 110(5) . . ?
C25 C24 H17 125.1 . . ?
C23 C24 H17 125.1 . . ?
C26 C25 C24 128(6) . . ?
C26 C25 H18 116.0 . . ?
C24 C25 H18 116.0 . . ?
C27 C26 C25 114(4) . . ?
C27 C26 H19 123.0 . . ?
C25 C26 H19 123.0 . . ?
N5 C27 C26 122(3) . . ?
N5 C27 H20 119.0 . . ?
C26 C27 H20 119.0 . . ?
N6 C28 C29 121(4) . . ?
N6 C28 S6A 120(3) . . ?
C29 C28 S6A 118(2) . . ?
N6 C28 S6B 119(3) . . ?
C29 C28 S6B 119(2) . . ?
S6A C28 S6B 11.8(8) . . ?
C30 C29 C28 122(4) . . ?
C30 C29 H21 118.8 . . ?
C28 C29 H21 118.8 . . ?
C29 C30 C31 118(4) . . ?
C29 C30 H22 121.2 . . ?
C31 C30 H22 121.2 . . ?
C32 C31 C30 116(3) . . ?
C32 C31 H23 122.1 . . ?
C30 C31 H23 122.1 . . ?
N6 C32 C31 128(3) . . ?
N6 C32 H24 116.0 . . ?
C31 C32 H24 116.0 . . ?

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
N2 Zn1 N1 C2 86.4(5) . . . . ?
N3 Zn1 N1 C2 -77.9(6) . . . . ?
C1 Zn1 N1 C2 1.5(5) . . . . ?
Cl1 Zn1 N1 C2 -175.9(4) . . . . ?
N2 Zn1 N1 C6 -84.9(6) . . . . ?
N3 Zn1 N1 C6 110.8(6) . . . . ?
C1 Zn1 N1 C6 -169.7(6) . . . . ?
Cl1 Zn1 N1 C6 12.8(6) . . . . ?
N3 Zn1 N2 C7 89.9(5) . . . . ?
N1 Zn1 N2 C7 -77.4(5) . . . . ?
C1 Zn1 N2 C7 6.1(5) . . . . ?
Cl1 Zn1 N2 C7 -172.6(4) . . . . ?
N3 Zn1 N2 C11 -97.8(6) . . . . ?
N1 Zn1 N2 C11 94.9(6) . . . . ?
C1 Zn1 N2 C11 178.4(6) . . . . ?
Cl1 Zn1 N2 C11 -0.3(6) . . . . ?
N2 Zn1 N3 C12 -88.6(5) . . . . ?
N1 Zn1 N3 C12 75.0(6) . . . . ?
C1 Zn1 N3 C12 -4.1(5) . . . . ?
Cl1 Zn1 N3 C12 172.5(4) . . . . ?
N2 Zn1 N3 C16 93.5(5) . . . . ?
N1 Zn1 N3 C16 -102.9(6) . . . . ?
C1 Zn1 N3 C16 178.1(5) . . . . ?
Cl1 Zn1 N3 C16 -5.4(5) . . . . ?
C12 S3B C1 S2 108.8(7) . . . . ?
C12 S3B C1 S1 -130.8(6) . . . . ?
C12 S3B C1 S3A 83(6) . . . . ?
C12 S3B C1 Zn1 -14.5(8) . . . . ?
C7 S2 C1 S3B -126.2(9) . . . . ?
C7 S2 C1 S1 117.2(4) . . . . ?
C7 S2 C1 S3A -120.6(8) . . . . ?
C7 S2 C1 Zn1 -2.8(4) . . . . ?
C2 S1 C1 S3B 132.1(7) . . . . ?
C2 S1 C1 S2 -103.1(4) . . . . ?
C2 S1 C1 S3A 139.6(7) . . . . ?
C2 S1 C1 Zn1 16.4(4) . . . . ?
C12 S3A C1 S3B -81(6) . . . . ?
C12 S3A C1 S2 123.0(6) . . . . ?
C12 S3A C1 S1 -116.9(8) . . . . ?
C12 S3A C1 Zn1 6.1(9) . . . . ?
N2 Zn1 C1 S3B 127.1(6) . . . . ?
N3 Zn1 C1 S3B 11.0(6) . . . . ?
N1 Zn1 C1 S3B -122.9(6) . . . . ?
Cl1 Zn1 C1 S3B -75(3) . . . . ?
N2 Zn1 C1 S2 -0.8(3) . . . . ?
N3 Zn1 C1 S2 -116.9(3) . . . . ?
N1 Zn1 C1 S2 109.2(3) . . . . ?
Cl1 Zn1 C1 S2 157(3) . . . . ?
N2 Zn1 C1 S1 -121.0(4) . . . . ?
N3 Zn1 C1 S1 122.9(3) . . . . ?
N1 Zn1 C1 S1 -11.0(3) . . . . ?
Cl1 Zn1 C1 S1 37(3) . . . . ?
N2 Zn1 C1 S3A 113.9(6) . . . . ?
N3 Zn1 C1 S3A -2.1(6) . . . . ?
N1 Zn1 C1 S3A -136.1(6) . . . . ?
Cl1 Zn1 C1 S3A -88(3) . . . . ?
C6 N1 C2 C3 0.8(11) . . . . ?
Zn1 N1 C2 C3 -171.2(7) . . . . ?
C6 N1 C2 S1 -178.6(5) . . . . ?
Zn1 N1 C2 S1 9.4(7) . . . . ?
C1 S1 C2 N1 -17.2(6) . . . . ?
C1 S1 C2 C3 163.3(7) . . . . ?
N1 C2 C3 C4 0.1(14) . . . . ?
S1 C2 C3 C4 179.5(8) . . . . ?
C2 C3 C4 C5 -1.0(16) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
C2 N1 C6 C5 -0.8(11) . . . . ?
Zn1 N1 C6 C5 170.6(6) . . . . ?
C4 C5 C6 N1 -0.1(14) . . . . ?
C11 N2 C7 C8 -4.3(10) . . . . ?
Zn1 N2 C7 C8 168.5(5) . . . . ?
C11 N2 C7 S2 177.5(6) . . . . ?
Zn1 N2 C7 S2 -9.7(7) . . . . ?
C1 S2 C7 N2 8.1(6) . . . . ?
C1 S2 C7 C8 -170.2(5) . . . . ?
N2 C7 C8 C9 2.2(10) . . . . ?
S2 C7 C8 C9 -179.6(6) . . . . ?
C7 C8 C9 C10 0.9(14) . . . . ?
C8 C9 C10 C11 -1.7(19) . . . . ?
C7 N2 C11 C10 3.4(12) . . . . ?
Zn1 N2 C11 C10 -168.9(9) . . . . ?
C9 C10 C11 N2 -0.5(17) . . . . ?
C16 N3 C12 C13 -0.7(10) . . . . ?
Zn1 N3 C12 C13 -178.7(6) . . . . ?
C16 N3 C12 S3A -172.2(7) . . . . ?
Zn1 N3 C12 S3A 9.9(9) . . . . ?
C16 N3 C12 S3B 173.1(7) . . . . ?
Zn1 N3 C12 S3B -4.8(9) . . . . ?
C1 S3A C12 N3 -10.5(11) . . . . ?
C1 S3A C12 C13 177.5(7) . . . . ?
C1 S3A C12 S3B 75(6) . . . . ?
C1 S3B C12 N3 13.3(11) . . . . ?
C1 S3B C12 C13 -172.6(7) . . . . ?
C1 S3B C12 S3A -89(6) . . . . ?
N3 C12 C13 C14 3.3(14) . . . . ?
S3A C12 C13 C14 175.3(11) . . . . ?
S3B C12 C13 C14 -170.8(11) . . . . ?
C12 C13 C14 C15 -4.3(18) . . . . ?
C13 C14 C15 C16 2.9(18) . . . . ?
C12 N3 C16 C15 -0.7(10) . . . . ?
Zn1 N3 C16 C15 177.1(6) . . . . ?
C14 C15 C16 N3 -0.4(14) . . . . ?
N6 Zn2 N4 C22 94.0(19) . . . . ?
N5 Zn2 N4 C22 -103.4(18) . . . . ?
C17 Zn2 N4 C22 176.3(18) . . . . ?
Cl2 Zn2 N4 C22 -3.5(17) . . . . ?
N6 Zn2 N4 C18 -75.0(18) . . . . ?
N5 Zn2 N4 C18 87.7(17) . . . . ?
C17 Zn2 N4 C18 7.4(15) . . . . ?
Cl2 Zn2 N4 C18 -172.4(14) . . . . ?
N6 Zn2 N5 C23 69(2) . . . . ?
N4 Zn2 N5 C23 -87.5(18) . . . . ?
C17 Zn2 N5 C23 -7.4(18) . . . . ?
Cl2 Zn2 N5 C23 171.7(17) . . . . ?
N6 Zn2 N5 C27 -105(2) . . . . ?
N4 Zn2 N5 C27 98(2) . . . . ?
C17 Zn2 N5 C27 178(2) . . . . ?
Cl2 Zn2 N5 C27 -3(2) . . . . ?
N5 Zn2 N6 C32 113(2) . . . . ?
N4 Zn2 N6 C32 -89(2) . . . . ?
C17 Zn2 N6 C32 -171(2) . . . . ?
Cl2 Zn2 N6 C32 10(2) . . . . ?
N5 Zn2 N6 C28 -72(3) . . . . ?
N4 Zn2 N6 C28 87(2) . . . . ?
C17 Zn2 N6 C28 5(2) . . . . ?
Cl2 Zn2 N6 C28 -174(2) . . . . ?
C18 S4 C17 S5 -125.2(13) . . . . ?
C18 S4 C17 S6B 117.2(13) . . . . ?
C18 S4 C17 S6A 119.2(13) . . . . ?
C18 S4 C17 Zn2 -0.6(14) . . . . ?
C23 S5 C17 S4 118.6(15) . . . . ?
C23 S5 C17 S6B -127.2(15) . . . . ?
C23 S5 C17 S6A -119.4(13) . . . . ?
C23 S5 C17 Zn2 -7.1(16) . . . . ?
C28 S6B C17 S4 -110.5(18) . . . . ?
C28 S6B C17 S5 129.3(18) . . . . ?
C28 S6B C17 S6A 80(5) . . . . ?
C28 S6B C17 Zn2 9(2) . . . . ?
C28 S6A C17 S4 -97.6(19) . . . . ?
C28 S6A C17 S5 140.8(17) . . . . ?
C28 S6A C17 S6B -86(5) . . . . ?
C28 S6A C17 Zn2 25.6(18) . . . . ?
N6 Zn2 C17 S4 106.4(13) . . . . ?
N5 Zn2 C17 S4 -118.6(13) . . . . ?
N4 Zn2 C17 S4 -2.6(11) . . . . ?
Cl2 Zn2 C17 S4 168(38) . . . . ?
N6 Zn2 C17 S5 -127.5(13) . . . . ?
N5 Zn2 C17 S5 7.5(11) . . . . ?
N4 Zn2 C17 S5 123.5(12) . . . . ?
Cl2 Zn2 C17 S5 -66(39) . . . . ?
N6 Zn2 C17 S6B -7.7(13) . . . . ?
N5 Zn2 C17 S6B 127.3(13) . . . . ?
N4 Zn2 C17 S6B -116.8(13) . . . . ?
Cl2 Zn2 C17 S6B 53(39) . . . . ?
N6 Zn2 C17 S6A -17.5(12) . . . . ?
N5 Zn2 C17 S6A 117.5(12) . . . . ?
N4 Zn2 C17 S6A -126.6(12) . . . . ?
Cl2 Zn2 C17 S6A 44(39) . . . . ?
C22 N4 C18 C19 1(2) . . . . ?
Zn2 N4 C18 C19 169.9(17) . . . . ?
C22 N4 C18 S4 -178.3(18) . . . . ?
Zn2 N4 C18 S4 -9.2(19) . . . . ?
C17 S4 C18 N4 5.7(17) . . . . ?
C17 S4 C18 C19 -173.5(15) . . . . ?
N4 C18 C19 C20 0(3) . . . . ?
S4 C18 C19 C20 179(3) . . . . ?
C18 C19 C20 C21 1(5) . . . . ?
C19 C20 C21 C22 -3(9) . . . . ?
C18 N4 C22 C21 -3(5) . . . . ?
Zn2 N4 C22 C21 -172(4) . . . . ?
C20 C21 C22 N4 4(8) . . . . ?
C27 N5 C23 C24 -3(2) . . . . ?
Zn2 N5 C23 C24 -178(2) . . . . ?
C27 N5 C23 S5 179(2) . . . . ?
Zn2 N5 C23 S5 4(3) . . . . ?
C17 S5 C23 N5 2(2) . . . . ?
C17 S5 C23 C24 -175.5(18) . . . . ?
N5 C23 C24 C25 0(3) . . . . ?
S5 C23 C24 C25 178(3) . . . . ?
C23 C24 C25 C26 -4(6) . . . . ?
C24 C25 C26 C27 10(7) . . . . ?
C23 N5 C27 C26 10(4) . . . . ?
Zn2 N5 C27 C26 -175(3) . . . . ?
C25 C26 C27 N5 -13(5) . . . . ?
C32 N6 C28 C29 2(2) . . . . ?
Zn2 N6 C28 C29 -174(2) . . . . ?
C32 N6 C28 S6A -170(3) . . . . ?
Zn2 N6 C28 S6A 14(4) . . . . ?
C32 N6 C28 S6B 176(3) . . . . ?
Zn2 N6 C28 S6B 0(4) . . . . ?
C17 S6A C28 N6 -26(3) . . . . ?
C17 S6A C28 C29 162.0(17) . . . . ?
C17 S6A C28 S6B 64(5) . . . . ?
C17 S6B C28 N6 -6(3) . . . . ?
C17 S6B C28 C29 168.2(17) . . . . ?
C17 S6B C28 S6A -104(5) . . . . ?
N6 C28 C29 C30 1(3) . . . . ?
S6A C28 C29 C30 173(4) . . . . ?
S6B C28 C29 C30 -173(4) . . . . ?
C28 C29 C30 C31 -3(5) . . . . ?
C29 C30 C31 C32 1(5) . . . . ?
C28 N6 C32 C31 -3(4) . . . . ?
Zn2 N6 C32 C31 173(3) . . . . ?
C30 C31 C32 N6 2(5) . . . . ?

#===END

data_ZnBr2tptmH
_database_code_depnum_ccdc_archive 'CCDC 664490'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C18 H16 Br2 N4 S3 Zn'
_chemical_formula_sum            'C18 H16 Br2 N4 S3 Zn'
_chemical_formula_weight         609.72

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8742(16)
_cell_length_b                   11.738(2)
_cell_length_c                   12.500(2)
_cell_angle_alpha                77.213(8)
_cell_angle_beta                 82.363(9)
_cell_angle_gamma                84.516(9)
_cell_volume                     1114.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4212
_cell_measurement_theta_min      4.0191
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    4.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.6199
_diffrn_reflns_number            11100
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         27.48

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.134

_reflns_number_total             4993
_reflns_number_gt                4248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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^)+(0.0000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4993
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.052
_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
Zn1 Zn 0.23220(10) 0.24560(6) 0.73532(6) 0.02149(18) Uani 1 1 d . . .
S1 S 0.2550(3) 0.68852(16) 0.75118(15) 0.0362(5) Uani 1 1 d . . .
S2 S 0.3724(2) 0.44696(15) 0.84259(15) 0.0270(4) Uani 1 1 d . . .
S3 S 0.0220(2) 0.50075(15) 0.75235(15) 0.0271(4) Uani 1 1 d . . .
N1 N 0.2453(8) 0.6849(5) 0.9670(5) 0.0308(14) Uani 1 1 d . . .
N2 N 0.2118(7) 0.2483(5) 0.9021(5) 0.0237(12) Uani 1 1 d . . .
N3 N 0.2290(7) 0.3960(5) 0.6117(4) 0.0212(11) Uani 1 1 d . . .
C1 C 0.1822(9) 0.5476(6) 0.8224(6) 0.0257(14) Uani 1 1 d D . .
H1A H 0.1262 0.5560 0.8971 0.031 Uiso 1 1 calc RD . .
C2 C 0.2914(9) 0.7450(6) 0.8657(6) 0.0242(14) Uani 1 1 d . . .
C3 C 0.3628(10) 0.8533(6) 0.8434(6) 0.0312(16) Uani 1 1 d . . .
H3A H 0.3959 0.8927 0.7697 0.037 Uiso 1 1 calc R . .
C4 C 0.3839(10) 0.9017(6) 0.9322(6) 0.0294(16) Uani 1 1 d . . .
H4A H 0.4321 0.9753 0.9205 0.035 Uiso 1 1 calc R . .
C5 C 0.3335(10) 0.8409(7) 1.0375(6) 0.0316(16) Uani 1 1 d . . .
H5A H 0.3447 0.8724 1.0998 0.038 Uiso 1 1 calc R . .
C6 C 0.2669(10) 0.7340(7) 1.0511(6) 0.0304(16) Uani 1 1 d . . .
H6A H 0.2343 0.6924 1.1242 0.036 Uiso 1 1 calc R . .
C7 C 0.2762(9) 0.3308(6) 0.9418(5) 0.0218(13) Uani 1 1 d . . .
C8 C 0.2696(10) 0.3282(6) 1.0525(6) 0.0317(16) Uani 1 1 d . . .
H8A H 0.3132 0.3894 1.0772 0.038 Uiso 1 1 calc R . .
C9 C 0.1982(11) 0.2345(7) 1.1283(6) 0.0355(18) Uani 1 1 d . . .
H9A H 0.1941 0.2297 1.2055 0.043 Uiso 1 1 calc R . .
C10 C 0.1336(11) 0.1489(7) 1.0888(6) 0.0354(18) Uani 1 1 d . . .
H10A H 0.0853 0.0836 1.1386 0.042 Uiso 1 1 calc R . .
C11 C 0.1395(10) 0.1588(6) 0.9759(6) 0.0286(15) Uani 1 1 d . . .
H11A H 0.0911 0.1007 0.9495 0.034 Uiso 1 1 calc R . .
C12 C 0.1399(9) 0.4983(6) 0.6222(6) 0.0235(14) Uani 1 1 d . . .
C13 C 0.1413(10) 0.5953(6) 0.5357(7) 0.0320(17) Uani 1 1 d . . .
H13A H 0.0790 0.6663 0.5456 0.038 Uiso 1 1 calc R . .
C14 C 0.2325(10) 0.5887(7) 0.4360(6) 0.0346(18) Uani 1 1 d . . .
H14A H 0.2351 0.6548 0.3762 0.041 Uiso 1 1 calc R . .
C15 C 0.3212(10) 0.4838(7) 0.4238(6) 0.0359(18) Uani 1 1 d . . .
H15A H 0.3841 0.4762 0.3551 0.043 Uiso 1 1 calc R . .
C16 C 0.3166(9) 0.3905(7) 0.5130(6) 0.0270(15) Uani 1 1 d . . .
H16A H 0.3783 0.3189 0.5042 0.032 Uiso 1 1 calc R . .
Br1 Br -0.00473(9) 0.14332(6) 0.71725(6) 0.02952(18) Uani 1 1 d . . .
Br2 Br 0.50325(9) 0.14894(6) 0.69359(6) 0.02928(18) Uani 1 1 d . . .
N4 N 0.7414(19) -0.1608(9) 0.5998(8) 0.092(4) Uani 1 1 d . . .
C17 C 0.7513(15) -0.0726(9) 0.5436(8) 0.055(3) Uani 1 1 d . . .
C18 C 0.7626(14) 0.0392(9) 0.4717(8) 0.055(3) Uani 1 1 d . . .
H18A H 0.8339 0.0314 0.4029 0.083 Uiso 1 1 calc R . .
H18B H 0.8143 0.0917 0.5073 0.083 Uiso 1 1 calc R . .
H18C H 0.6472 0.0716 0.4553 0.083 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
Zn1 0.0256(4) 0.0189(4) 0.0194(4) -0.0038(3) 0.0012(3) -0.0044(3)
S1 0.0631(14) 0.0234(9) 0.0238(9) -0.0026(7) -0.0073(9) -0.0134(9)
S2 0.0290(9) 0.0265(9) 0.0258(9) -0.0054(7) -0.0009(7) -0.0076(7)
S3 0.0276(9) 0.0232(8) 0.0316(9) -0.0088(7) -0.0012(7) -0.0030(7)
N1 0.037(4) 0.029(3) 0.029(3) -0.012(3) -0.002(3) -0.008(3)
N2 0.026(3) 0.022(3) 0.020(3) -0.002(2) -0.002(2) 0.001(2)
N3 0.022(3) 0.021(3) 0.020(3) -0.002(2) -0.004(2) -0.005(2)
C1 0.035(4) 0.017(3) 0.027(4) -0.006(3) -0.005(3) -0.005(3)
C2 0.030(4) 0.019(3) 0.025(3) -0.006(3) -0.009(3) -0.001(3)
C3 0.043(5) 0.021(4) 0.028(4) -0.001(3) 0.000(3) -0.011(3)
C4 0.032(4) 0.028(4) 0.031(4) -0.008(3) -0.006(3) -0.009(3)
C5 0.033(4) 0.039(4) 0.030(4) -0.019(3) -0.006(3) -0.006(3)
C6 0.033(4) 0.034(4) 0.024(4) -0.008(3) 0.001(3) -0.004(3)
C7 0.028(4) 0.019(3) 0.017(3) -0.002(2) -0.004(3) 0.004(3)
C8 0.042(4) 0.027(4) 0.027(4) -0.007(3) -0.007(3) 0.003(3)
C9 0.041(5) 0.043(5) 0.018(4) -0.002(3) 0.002(3) 0.003(4)
C10 0.042(5) 0.027(4) 0.030(4) 0.002(3) 0.008(3) 0.001(3)
C11 0.034(4) 0.026(4) 0.024(4) -0.002(3) 0.002(3) -0.007(3)
C12 0.025(3) 0.020(3) 0.028(4) -0.006(3) -0.006(3) -0.009(3)
C13 0.032(4) 0.023(4) 0.040(4) 0.003(3) -0.021(3) -0.002(3)
C14 0.042(5) 0.042(4) 0.019(4) 0.006(3) -0.011(3) -0.020(4)
C15 0.037(4) 0.048(5) 0.021(4) 0.001(3) -0.003(3) -0.015(4)
C16 0.024(4) 0.037(4) 0.019(3) -0.006(3) 0.000(3) -0.006(3)
Br1 0.0285(4) 0.0287(4) 0.0323(4) -0.0069(3) -0.0006(3) -0.0097(3)
Br2 0.0269(4) 0.0312(4) 0.0282(4) -0.0063(3) 0.0005(3) 0.0012(3)
N4 0.173(13) 0.068(7) 0.045(6) -0.014(5) -0.024(7) -0.029(7)
C17 0.090(8) 0.049(6) 0.027(5) -0.010(4) -0.009(5) -0.001(5)
C18 0.060(6) 0.060(6) 0.043(5) -0.020(5) 0.011(5) 0.006(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.073(5) . ?
Zn1 N2 2.077(6) . ?
Zn1 Br2 2.3702(12) . ?
Zn1 Br1 2.3734(11) . ?
S1 C2 1.771(7) . ?
S1 C1 1.804(7) . ?
S2 C7 1.780(7) . ?
S2 C1 1.825(7) . ?
S3 C12 1.768(7) . ?
S3 C1 1.816(7) . ?
N1 C2 1.329(9) . ?
N1 C6 1.341(9) . ?
N2 C7 1.347(9) . ?
N2 C11 1.351(8) . ?
N3 C16 1.343(9) . ?
N3 C12 1.355(9) . ?
C1 H1A 1.0000 . ?
C2 C3 1.395(9) . ?
C3 C4 1.389(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(10) . ?
C8 C9 1.393(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(10) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(10) . ?
C13 C14 1.367(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(10) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N4 C17 1.118(13) . ?
C17 C18 1.420(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 Zn1 N2 123.2(2) . . ?
N3 Zn1 Br2 103.41(16) . . ?
N2 Zn1 Br2 106.12(16) . . ?
N3 Zn1 Br1 105.66(15) . . ?
N2 Zn1 Br1 104.87(16) . . ?
Br2 Zn1 Br1 113.95(4) . . ?
C2 S1 C1 99.7(3) . . ?
C7 S2 C1 98.9(3) . . ?
C12 S3 C1 100.6(3) . . ?
C2 N1 C6 116.9(6) . . ?
C7 N2 C11 117.7(6) . . ?
C7 N2 Zn1 123.7(4) . . ?
C11 N2 Zn1 118.5(5) . . ?
C16 N3 C12 117.6(6) . . ?
C16 N3 Zn1 117.7(5) . . ?
C12 N3 Zn1 124.7(5) . . ?
S1 C1 S3 111.7(4) . . ?
S1 C1 S2 107.3(4) . . ?
S3 C1 S2 115.3(4) . . ?
S1 C1 H1A 107.4 . . ?
S3 C1 H1A 107.4 . . ?
S2 C1 H1A 107.4 . . ?
N1 C2 C3 123.6(6) . . ?
N1 C2 S1 119.0(5) . . ?
C3 C2 S1 117.3(5) . . ?
C4 C3 C2 118.1(7) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C6 C5 C4 119.0(7) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
N1 C6 C5 123.7(7) . . ?
N1 C6 H6A 118.1 . . ?
C5 C6 H6A 118.1 . . ?
N2 C7 C8 123.0(6) . . ?
N2 C7 S2 116.6(5) . . ?
C8 C7 S2 120.3(5) . . ?
C7 C8 C9 119.1(7) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
N2 C11 C10 122.2(7) . . ?
N2 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
N3 C12 C13 121.8(7) . . ?
N3 C12 S3 116.2(5) . . ?
C13 C12 S3 122.0(6) . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
N3 C16 C15 123.1(7) . . ?
N3 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
N4 C17 C18 179.4(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
N3 Zn1 N2 C7 -33.6(6) . . . . ?
Br2 Zn1 N2 C7 84.9(5) . . . . ?
Br1 Zn1 N2 C7 -154.2(5) . . . . ?
N3 Zn1 N2 C11 150.6(5) . . . . ?
Br2 Zn1 N2 C11 -90.9(5) . . . . ?
Br1 Zn1 N2 C11 30.0(5) . . . . ?
N2 Zn1 N3 C16 150.2(5) . . . . ?
Br2 Zn1 N3 C16 30.4(5) . . . . ?
Br1 Zn1 N3 C16 -89.6(5) . . . . ?
N2 Zn1 N3 C12 -32.2(6) . . . . ?
Br2 Zn1 N3 C12 -152.0(5) . . . . ?
Br1 Zn1 N3 C12 87.9(5) . . . . ?
C2 S1 C1 S3 146.3(4) . . . . ?
C2 S1 C1 S2 -86.4(4) . . . . ?
C12 S3 C1 S1 59.6(4) . . . . ?
C12 S3 C1 S2 -63.3(4) . . . . ?
C7 S2 C1 S1 165.7(4) . . . . ?
C7 S2 C1 S3 -69.1(4) . . . . ?
C6 N1 C2 C3 1.3(11) . . . . ?
C6 N1 C2 S1 -176.6(6) . . . . ?
C1 S1 C2 N1 -6.6(7) . . . . ?
C1 S1 C2 C3 175.5(6) . . . . ?
N1 C2 C3 C4 -1.2(12) . . . . ?
S1 C2 C3 C4 176.7(6) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C3 C4 C5 C6 1.0(12) . . . . ?
C2 N1 C6 C5 -0.2(12) . . . . ?
C4 C5 C6 N1 -0.9(12) . . . . ?
C11 N2 C7 C8 -0.7(10) . . . . ?
Zn1 N2 C7 C8 -176.5(5) . . . . ?
C11 N2 C7 S2 179.5(5) . . . . ?
Zn1 N2 C7 S2 3.6(7) . . . . ?
C1 S2 C7 N2 89.2(6) . . . . ?
C1 S2 C7 C8 -90.7(6) . . . . ?
N2 C7 C8 C9 2.0(11) . . . . ?
S2 C7 C8 C9 -178.1(6) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C7 N2 C11 C10 -1.4(11) . . . . ?
Zn1 N2 C11 C10 174.6(6) . . . . ?
C9 C10 C11 N2 2.1(12) . . . . ?
C16 N3 C12 C13 -1.5(9) . . . . ?
Zn1 N3 C12 C13 -179.1(5) . . . . ?
C16 N3 C12 S3 178.5(5) . . . . ?
Zn1 N3 C12 S3 0.9(7) . . . . ?
C1 S3 C12 N3 89.6(5) . . . . ?
C1 S3 C12 C13 -90.4(6) . . . . ?
N3 C12 C13 C14 0.9(10) . . . . ?
S3 C12 C13 C14 -179.1(6) . . . . ?
C12 C13 C14 C15 0.4(11) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C12 N3 C16 C15 0.9(10) . . . . ?
Zn1 N3 C16 C15 178.6(6) . . . . ?
C14 C15 C16 N3 0.4(11) . . . . ?