# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_DBL22

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 4'-(4-(diphenylamino)thienyl)-2,2':6',2''-terpyridine 
;
_chemical_name_common            ?
_chemical_melting_point          471
_chemical_formula_moiety         'C31 H22 N4 S'
_chemical_formula_sum            'C31 H22 N4 S'
_chemical_formula_weight         482.59

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.288(5)
_cell_length_b                   40.706(5)
_cell_length_c                   9.100(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.255(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4902(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2173
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      18.09

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9536
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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            35049
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8621
_reflns_number_gt                4301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/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         8621
_refine_ls_number_parameters     649
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4380(5) 0.39649(13) 0.4334(6) 0.0911(17) Uani 1 1 d . . .
H1 H 0.4524 0.3842 0.5188 0.109 Uiso 1 1 calc R . .
C2 C 0.3449(4) 0.39461(13) 0.3588(6) 0.0813(16) Uani 1 1 d . . .
H2 H 0.2965 0.3805 0.3910 0.098 Uiso 1 1 calc R . .
C3 C 0.3227(3) 0.41350(12) 0.2365(6) 0.0720(14) Uani 1 1 d . . .
H3 H 0.2584 0.4125 0.1868 0.086 Uiso 1 1 calc R . .
C4 C 0.3946(3) 0.43421(10) 0.1852(5) 0.0590(11) Uani 1 1 d . . .
H4 H 0.3788 0.4472 0.1021 0.071 Uiso 1 1 calc R . .
C5 C 0.5114(4) 0.41657(11) 0.3833(5) 0.0683(13) Uani 1 1 d . . .
H5 H 0.5754 0.4174 0.4338 0.082 Uiso 1 1 calc R . .
C6 C 0.5662(3) 0.42695(10) -0.0284(5) 0.0590(11) Uani 1 1 d . . .
H6 H 0.5313 0.4096 0.0097 0.071 Uiso 1 1 calc R . .
C7 C 0.5936(4) 0.42526(11) -0.1724(5) 0.0698(12) Uani 1 1 d U . .
H7 H 0.5767 0.4068 -0.2299 0.084 Uiso 1 1 calc R . .
C8 C 0.6448(4) 0.45035(11) -0.2289(5) 0.0677(12) Uani 1 1 d U . .
H8 H 0.6637 0.4491 -0.3247 0.081 Uiso 1 1 calc R . .
C9 C 0.6687(3) 0.47753(11) -0.1445(5) 0.0666(13) Uani 1 1 d . . .
H9 H 0.7034 0.4948 -0.1838 0.080 Uiso 1 1 calc R . .
C10 C 0.6420(3) 0.47962(10) -0.0025(5) 0.0595(12) Uani 1 1 d . . .
H10 H 0.6587 0.4983 0.0536 0.071 Uiso 1 1 calc R . .
C11 C 0.5902(3) 0.45404(9) 0.0577(4) 0.0435(9) Uani 1 1 d . . .
C12 C 0.4899(3) 0.43527(9) 0.2592(4) 0.0460(10) Uani 1 1 d . . .
C13 C 0.6262(3) 0.47511(10) 0.3081(4) 0.0473(10) Uani 1 1 d . . .
C14 C 0.6021(3) 0.50285(10) 0.3786(4) 0.0520(10) Uani 1 1 d . . .
H14 H 0.5402 0.5135 0.3616 0.062 Uiso 1 1 calc R . .
C15 C 0.6817(3) 0.51396(10) 0.4816(4) 0.0505(10) Uani 1 1 d . . .
H15 H 0.6771 0.5327 0.5392 0.061 Uiso 1 1 calc R . .
C16 C 0.7653(3) 0.49456(9) 0.4876(4) 0.0424(9) Uani 1 1 d . . .
C17 C 0.8592(3) 0.49723(9) 0.5867(4) 0.0416(9) Uani 1 1 d . . .
C18 C 0.8818(3) 0.52552(9) 0.6704(4) 0.0462(10) Uani 1 1 d . . .
H18 H 0.8387 0.5436 0.6621 0.055 Uiso 1 1 calc R . .
C19 C 0.9696(3) 0.52638(9) 0.7666(4) 0.0447(9) Uani 1 1 d . . .
C20 C 0.9283(3) 0.47187(9) 0.6001(4) 0.0436(9) Uani 1 1 d . . .
H20 H 0.9168 0.4529 0.5441 0.052 Uiso 1 1 calc R . .
C21 C 1.0145(3) 0.47453(9) 0.6963(4) 0.0436(9) Uani 1 1 d . . .
C22 C 1.1402(4) 0.39795(11) 0.6244(6) 0.0799(15) Uani 1 1 d . . .
H22 H 1.1273 0.3800 0.5621 0.096 Uiso 1 1 calc R . .
C23 C 1.2283(4) 0.39805(12) 0.7136(5) 0.0727(14) Uani 1 1 d . . .
H23 H 1.2738 0.3807 0.7129 0.087 Uiso 1 1 calc R . .
C24 C 1.2471(4) 0.42426(13) 0.8032(6) 0.0808(15) Uani 1 1 d . . .
H24 H 1.3068 0.4252 0.8649 0.097 Uiso 1 1 calc R . .
C25 C 1.1780(3) 0.44962(11) 0.8036(5) 0.0678(13) Uani 1 1 d . . .
H25 H 1.1900 0.4676 0.8656 0.081 Uiso 1 1 calc R . .
C26 C 1.0906(3) 0.44752(9) 0.7093(4) 0.0473(10) Uani 1 1 d . . .
C27 C 0.9963(3) 0.55597(10) 0.8582(4) 0.0503(10) Uani 1 1 d . . .
C28 C 1.0840(3) 0.55686(11) 0.9536(5) 0.0677(13) Uani 1 1 d . . .
H28 H 1.1279 0.5390 0.9607 0.081 Uiso 1 1 calc R . .
C29 C 1.1049(4) 0.58448(13) 1.0371(6) 0.0791(15) Uani 1 1 d . . .
H29 H 1.1630 0.5855 1.1022 0.095 Uiso 1 1 calc R . .
C30 C 1.0402(4) 0.61033(12) 1.0241(6) 0.0764(14) Uani 1 1 d . . .
H30 H 1.0525 0.6292 1.0806 0.092 Uiso 1 1 calc R . .
C31 C 0.9571(4) 0.60795(12) 0.9267(6) 0.0823(16) Uani 1 1 d . . .
H31 H 0.9136 0.6259 0.9174 0.099 Uiso 1 1 calc R . .
C32 C 0.0897(3) 0.26980(11) 1.0441(5) 0.0650(12) Uani 1 1 d . . .
H32 H 0.1157 0.2578 1.1258 0.078 Uiso 1 1 calc R . .
C33 C -0.0004(4) 0.26061(13) 0.9660(6) 0.0824(15) Uani 1 1 d . . .
H33 H -0.0358 0.2427 0.9980 0.099 Uiso 1 1 calc R . .
C34 C -0.0381(3) 0.27725(14) 0.8439(5) 0.0746(15) Uani 1 1 d . . .
H34 H -0.0978 0.2704 0.7916 0.089 Uiso 1 1 calc R . .
C35 C 0.0119(3) 0.30417(13) 0.7983(5) 0.0678(13) Uani 1 1 d . . .
H35 H -0.0141 0.3157 0.7150 0.081 Uiso 1 1 calc R . .
C36 C 0.1018(3) 0.31454(11) 0.8758(4) 0.0565(11) Uani 1 1 d . . .
H36 H 0.1353 0.3330 0.8451 0.068 Uiso 1 1 calc R . .
C37 C 0.1404(3) 0.29715(10) 0.9983(4) 0.0459(10) Uani 1 1 d . . .
C38 C 0.1626(3) 0.31319(10) 1.3142(5) 0.0590(11) Uani 1 1 d . . .
H38 H 0.0983 0.3156 1.2657 0.071 Uiso 1 1 calc R . .
C39 C 0.1754(4) 0.31383(11) 1.4662(5) 0.0676(13) Uani 1 1 d . . .
H39 H 0.1193 0.3161 1.5194 0.081 Uiso 1 1 calc R . .
C40 C 0.2696(4) 0.31112(11) 1.5400(5) 0.0743(14) Uani 1 1 d . . .
H40 H 0.2777 0.3117 1.6426 0.089 Uiso 1 1 calc R . .
C41 C 0.3514(4) 0.30765(11) 1.4608(5) 0.0672(13) Uani 1 1 d . . .
H41 H 0.4156 0.3060 1.5103 0.081 Uiso 1 1 calc R . .
C42 C 0.3404(3) 0.30647(10) 1.3084(5) 0.0547(11) Uani 1 1 d . . .
H42 H 0.3969 0.3040 1.2562 0.066 Uiso 1 1 calc R . .
C43 C 0.2451(3) 0.30903(9) 1.2335(4) 0.0452(10) Uani 1 1 d . . .
C44 C 0.3163(3) 0.31366(9) 0.9978(4) 0.0431(9) Uani 1 1 d . . .
C45 C 0.3630(3) 0.34242(10) 0.9764(4) 0.0533(11) Uani 1 1 d . . .
H45 H 0.3418 0.3625 1.0115 0.064 Uiso 1 1 calc R . .
C46 C 0.4479(3) 0.33869(10) 0.8946(4) 0.0529(11) Uani 1 1 d . . .
H46 H 0.4880 0.3562 0.8699 0.063 Uiso 1 1 calc R . .
C47 C 0.4656(3) 0.30707(9) 0.8554(4) 0.0419(9) Uani 1 1 d . . .
C48 C 0.5470(3) 0.29458(10) 0.7718(4) 0.0429(9) Uani 1 1 d . . .
C49 C 0.5624(3) 0.26136(9) 0.7532(4) 0.0449(10) Uani 1 1 d . . .
H49 H 0.5200 0.2462 0.7929 0.054 Uiso 1 1 calc R . .
C50 C 0.6411(3) 0.25064(9) 0.6754(4) 0.0436(9) Uani 1 1 d . . .
C51 C 0.6130(3) 0.31602(10) 0.7102(4) 0.0460(10) Uani 1 1 d . . .
H51 H 0.6055 0.3386 0.7201 0.055 Uiso 1 1 calc R . .
C52 C 0.6898(3) 0.30357(10) 0.6341(4) 0.0466(10) Uani 1 1 d . . .
C53 C 0.6182(3) 0.16227(11) 0.7067(6) 0.0740(12) Uani 1 1 d U . .
H53 H 0.5787 0.1475 0.7540 0.089 Uiso 1 1 calc R . .
C54 C 0.6905(4) 0.14989(12) 0.6227(6) 0.0805(13) Uani 1 1 d U . .
H54 H 0.7004 0.1273 0.6157 0.097 Uiso 1 1 calc R . .
C55 C 0.7469(4) 0.17110(12) 0.5508(6) 0.0772(12) Uani 1 1 d U . .
H55 H 0.7949 0.1633 0.4911 0.093 Uiso 1 1 calc R . .
C56 C 0.7324(3) 0.20424(11) 0.5670(5) 0.0667(12) Uani 1 1 d U . .
H56 H 0.7712 0.2192 0.5196 0.080 Uiso 1 1 calc R . .
C57 C 0.6598(3) 0.21504(10) 0.6540(4) 0.0500(10) Uani 1 1 d . . .
C58 C 0.8305(4) 0.37717(13) 0.5613(6) 0.0926(17) Uani 1 1 d . . .
H58 H 0.8352 0.3986 0.5966 0.111 Uiso 1 1 calc R . .
C59 C 0.7619(3) 0.32609(10) 0.5680(4) 0.0492(10) Uani 1 1 d . . .
C60 C 0.8201(3) 0.31532(11) 0.4601(5) 0.0575(11) Uani 1 1 d U . .
H60 H 0.8162 0.2936 0.4279 0.069 Uiso 1 1 calc R . .
C61 C 0.8841(3) 0.33717(13) 0.4010(5) 0.0676(12) Uani 1 1 d U . .
H61 H 0.9227 0.3306 0.3261 0.081 Uiso 1 1 calc R . .
C62 C 0.8906(4) 0.36840(14) 0.4525(6) 0.0796(15) Uani 1 1 d . . .
H62 H 0.9344 0.3835 0.4153 0.095 Uiso 1 1 calc R . .
N1 N 0.5645(2) 0.45649(8) 0.2051(3) 0.0506(8) Uani 1 1 d . . .
N2 N 1.0358(2) 0.50126(8) 0.7797(3) 0.0452(8) Uani 1 1 d . . .
N3 N 1.0713(3) 0.42182(9) 0.6205(4) 0.0658(10) Uani 1 1 d . . .
N4 N 0.9335(3) 0.58155(9) 0.8429(4) 0.0733(11) Uani 1 1 d . . .
N5 N 0.2327(2) 0.30820(8) 1.0778(3) 0.0490(8) Uani 1 1 d . . .
N6 N 0.6016(3) 0.19438(8) 0.7241(4) 0.0624(9) Uani 1 1 d U . .
N7 N 0.7043(2) 0.27132(8) 0.6151(3) 0.0487(8) Uani 1 1 d . . .
N8 N 0.7661(3) 0.35699(10) 0.6195(4) 0.0766(11) Uani 1 1 d . . .
S1 S 0.74796(7) 0.46219(3) 0.36689(12) 0.0520(3) Uani 1 1 d . . .
S2 S 0.37752(8) 0.28129(2) 0.92107(12) 0.0518(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.358(7) . ?
C1 C5 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C12 1.370(5) . ?
C5 H5 0.9300 . ?
C6 C11 1.374(5) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.354(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.417(5) . ?
C12 N1 1.435(5) . ?
C13 C14 1.351(5) . ?
C13 N1 1.409(4) . ?
C13 S1 1.739(4) . ?
C14 C15 1.422(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.475(5) . ?
C16 S1 1.718(4) . ?
C17 C20 1.379(5) . ?
C17 C18 1.398(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 N2 1.347(4) . ?
C19 C27 1.489(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 N2 1.342(4) . ?
C21 C26 1.491(5) . ?
C22 N3 1.333(5) . ?
C22 C23 1.362(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 N3 1.332(5) . ?
C27 N4 1.334(5) . ?
C27 C28 1.389(5) . ?
C28 C29 1.371(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(6) . ?
C30 H30 0.9300 . ?
C31 N4 1.338(5) . ?
C31 H31 0.9300 . ?
C32 C37 1.385(5) . ?
C32 C33 1.387(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 N5 1.437(5) . ?
C38 C39 1.378(6) . ?
C38 C43 1.386(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(5) . ?
C42 H42 0.9300 . ?
C43 N5 1.411(5) . ?
C44 C45 1.347(5) . ?
C44 N5 1.401(4) . ?
C44 S2 1.729(4) . ?
C45 C46 1.416(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.362(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.469(5) . ?
C47 S2 1.719(4) . ?
C48 C49 1.380(5) . ?
C48 C51 1.391(5) . ?
C49 C50 1.387(5) . ?
C49 H49 0.9300 . ?
C50 N7 1.341(5) . ?
C50 C57 1.486(5) . ?
C51 C52 1.380(5) . ?
C51 H51 0.9300 . ?
C52 N7 1.340(5) . ?
C52 C59 1.492(5) . ?
C53 N6 1.337(5) . ?
C53 C54 1.377(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.350(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.372(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.375(5) . ?
C56 H56 0.9300 . ?
C57 N6 1.343(5) . ?
C58 N8 1.330(6) . ?
C58 C62 1.375(7) . ?
C58 H58 0.9300 . ?
C59 N8 1.342(5) . ?
C59 C60 1.376(5) . ?
C60 C61 1.374(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.355(7) . ?
C61 H61 0.9300 . ?
C62 H62 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
C2 C1 C5 120.5(5) . . ?
C2 C1 H1 119.8 . . ?
C5 C1 H1 119.8 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C12 C4 C3 119.0(4) . . ?
C12 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C12 C5 C1 120.0(4) . . ?
C12 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
C11 C6 C7 120.6(4) . . ?
C11 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 118.3(4) . . ?
C6 C11 N1 122.2(4) . . ?
C10 C11 N1 119.5(3) . . ?
C5 C12 C4 119.9(4) . . ?
C5 C12 N1 121.3(4) . . ?
C4 C12 N1 118.9(4) . . ?
C14 C13 N1 128.1(4) . . ?
C14 C13 S1 111.2(3) . . ?
N1 C13 S1 120.7(3) . . ?
C13 C14 C15 112.6(4) . . ?
C13 C14 H14 123.7 . . ?
C15 C14 H14 123.7 . . ?
C16 C15 C14 113.4(4) . . ?
C16 C15 H15 123.3 . . ?
C14 C15 H15 123.3 . . ?
C15 C16 C17 128.6(3) . . ?
C15 C16 S1 111.0(3) . . ?
C17 C16 S1 120.2(3) . . ?
C20 C17 C18 117.4(3) . . ?
C20 C17 C16 121.2(3) . . ?
C18 C17 C16 121.4(3) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N2 C19 C18 122.6(3) . . ?
N2 C19 C27 116.4(3) . . ?
C18 C19 C27 121.0(4) . . ?
C17 C20 C21 120.3(3) . . ?
C17 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C20 122.8(3) . . ?
N2 C21 C26 116.5(3) . . ?
C20 C21 C26 120.7(3) . . ?
N3 C22 C23 124.3(4) . . ?
N3 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N3 C26 C25 122.0(4) . . ?
N3 C26 C21 116.0(3) . . ?
C25 C26 C21 121.9(4) . . ?
N4 C27 C28 121.8(4) . . ?
N4 C27 C19 117.3(4) . . ?
C28 C27 C19 120.9(4) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.3(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N4 C31 C30 124.4(5) . . ?
N4 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
C37 C32 C33 118.9(4) . . ?
C37 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 N5 118.9(4) . . ?
C32 C37 N5 121.1(4) . . ?
C39 C38 C43 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C43 C38 H38 119.9 . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 118.7(4) . . ?
C38 C43 N5 120.6(3) . . ?
C42 C43 N5 120.6(3) . . ?
C45 C44 N5 127.6(3) . . ?
C45 C44 S2 111.4(3) . . ?
N5 C44 S2 120.9(3) . . ?
C44 C45 C46 112.5(4) . . ?
C44 C45 H45 123.8 . . ?
C46 C45 H45 123.8 . . ?
C47 C46 C45 113.8(4) . . ?
C47 C46 H46 123.1 . . ?
C45 C46 H46 123.1 . . ?
C46 C47 C48 128.0(3) . . ?
C46 C47 S2 110.3(3) . . ?
C48 C47 S2 121.7(3) . . ?
C49 C48 C51 117.3(3) . . ?
C49 C48 C47 121.8(3) . . ?
C51 C48 C47 120.9(3) . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
N7 C50 C49 122.8(4) . . ?
N7 C50 C57 116.1(3) . . ?
C49 C50 C57 121.1(4) . . ?
C52 C51 C48 119.6(4) . . ?
C52 C51 H51 120.2 . . ?
C48 C51 H51 120.2 . . ?
N7 C52 C51 123.1(4) . . ?
N7 C52 C59 116.4(4) . . ?
C51 C52 C59 120.5(4) . . ?
N6 C53 C54 123.7(5) . . ?
N6 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C55 C54 C53 118.8(5) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 119.2(5) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
N6 C57 C56 122.6(4) . . ?
N6 C57 C50 116.0(4) . . ?
C56 C57 C50 121.5(4) . . ?
N8 C58 C62 124.3(5) . . ?
N8 C58 H58 117.9 . . ?
C62 C58 H58 117.9 . . ?
N8 C59 C60 122.6(4) . . ?
N8 C59 C52 116.3(4) . . ?
C60 C59 C52 121.1(4) . . ?
C61 C60 C59 118.8(4) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C62 C61 C60 119.6(5) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C58 118.0(5) . . ?
C61 C62 H62 121.0 . . ?
C58 C62 H62 121.0 . . ?
C13 N1 C11 119.4(3) . . ?
C13 N1 C12 118.2(3) . . ?
C11 N1 C12 121.1(3) . . ?
C21 N2 C19 117.6(3) . . ?
C26 N3 C22 117.6(4) . . ?
C27 N4 C31 117.1(4) . . ?
C44 N5 C43 119.5(3) . . ?
C44 N5 C37 118.0(3) . . ?
C43 N5 C37 121.9(3) . . ?
C53 N6 C57 116.5(4) . . ?
C52 N7 C50 117.3(3) . . ?
C58 N8 C59 116.6(4) . . ?
C16 S1 C13 91.77(19) . . ?
C47 S2 C44 92.03(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.2(8) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C12 0.5(6) . . . . ?
C2 C1 C5 C12 1.3(8) . . . . ?
C11 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C7 C6 C11 C10 0.2(6) . . . . ?
C7 C6 C11 N1 -179.4(4) . . . . ?
C9 C10 C11 C6 -0.4(6) . . . . ?
C9 C10 C11 N1 179.2(4) . . . . ?
C1 C5 C12 C4 0.6(7) . . . . ?
C1 C5 C12 N1 179.6(4) . . . . ?
C3 C4 C12 C5 -1.4(6) . . . . ?
C3 C4 C12 N1 179.4(4) . . . . ?
N1 C13 C14 C15 176.6(4) . . . . ?
S1 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -176.0(3) . . . . ?
C14 C15 C16 S1 0.0(4) . . . . ?
C15 C16 C17 C20 166.3(4) . . . . ?
S1 C16 C17 C20 -9.3(5) . . . . ?
C15 C16 C17 C18 -13.7(6) . . . . ?
S1 C16 C17 C18 170.7(3) . . . . ?
C20 C17 C18 C19 -2.5(5) . . . . ?
C16 C17 C18 C19 177.6(3) . . . . ?
C17 C18 C19 N2 1.8(5) . . . . ?
C17 C18 C19 C27 -179.8(3) . . . . ?
C18 C17 C20 C21 1.7(5) . . . . ?
C16 C17 C20 C21 -178.3(3) . . . . ?
C17 C20 C21 N2 -0.2(6) . . . . ?
C17 C20 C21 C26 -178.8(3) . . . . ?
N3 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C24 C25 C26 N3 0.7(7) . . . . ?
C24 C25 C26 C21 -176.6(4) . . . . ?
N2 C21 C26 N3 -176.7(3) . . . . ?
C20 C21 C26 N3 1.9(5) . . . . ?
N2 C21 C26 C25 0.8(5) . . . . ?
C20 C21 C26 C25 179.4(4) . . . . ?
N2 C19 C27 N4 177.7(4) . . . . ?
C18 C19 C27 N4 -0.8(6) . . . . ?
N2 C19 C27 C28 -1.3(5) . . . . ?
C18 C19 C27 C28 -179.8(4) . . . . ?
N4 C27 C28 C29 1.8(7) . . . . ?
C19 C27 C28 C29 -179.2(4) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C29 C30 C31 N4 0.8(8) . . . . ?
C37 C32 C33 C34 1.9(7) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C32 -0.5(6) . . . . ?
C35 C36 C37 N5 -179.6(3) . . . . ?
C33 C32 C37 C36 -0.8(6) . . . . ?
C33 C32 C37 N5 178.3(4) . . . . ?
C43 C38 C39 C40 1.5(7) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C40 C41 C42 C43 0.4(7) . . . . ?
C39 C38 C43 C42 -1.8(6) . . . . ?
C39 C38 C43 N5 179.7(4) . . . . ?
C41 C42 C43 C38 0.9(6) . . . . ?
C41 C42 C43 N5 179.4(4) . . . . ?
N5 C44 C45 C46 177.6(3) . . . . ?
S2 C44 C45 C46 1.3(4) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C48 -179.6(4) . . . . ?
C45 C46 C47 S2 -0.5(4) . . . . ?
C46 C47 C48 C49 173.0(4) . . . . ?
S2 C47 C48 C49 -6.0(5) . . . . ?
C46 C47 C48 C51 -5.9(6) . . . . ?
S2 C47 C48 C51 175.2(3) . . . . ?
C51 C48 C49 C50 -0.1(5) . . . . ?
C47 C48 C49 C50 -179.0(3) . . . . ?
C48 C49 C50 N7 -0.3(5) . . . . ?
C48 C49 C50 C57 179.8(3) . . . . ?
C49 C48 C51 C52 0.1(5) . . . . ?
C47 C48 C51 C52 179.0(3) . . . . ?
C48 C51 C52 N7 0.5(6) . . . . ?
C48 C51 C52 C59 -179.6(3) . . . . ?
N6 C53 C54 C55 -1.5(7) . . . . ?
C53 C54 C55 C56 1.9(7) . . . . ?
C54 C55 C56 C57 -1.0(7) . . . . ?
C55 C56 C57 N6 -0.3(6) . . . . ?
C55 C56 C57 C50 179.9(4) . . . . ?
N7 C50 C57 N6 174.9(3) . . . . ?
C49 C50 C57 N6 -5.2(5) . . . . ?
N7 C50 C57 C56 -5.3(5) . . . . ?
C49 C50 C57 C56 174.7(4) . . . . ?
N7 C52 C59 N8 -162.2(4) . . . . ?
C51 C52 C59 N8 17.9(5) . . . . ?
N7 C52 C59 C60 17.9(5) . . . . ?
C51 C52 C59 C60 -162.1(4) . . . . ?
N8 C59 C60 C61 -1.0(6) . . . . ?
C52 C59 C60 C61 178.9(4) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C58 -1.2(7) . . . . ?
N8 C58 C62 C61 -0.1(8) . . . . ?
C14 C13 N1 C11 115.3(4) . . . . ?
S1 C13 N1 C11 -68.1(4) . . . . ?
C14 C13 N1 C12 -77.3(5) . . . . ?
S1 C13 N1 C12 99.4(4) . . . . ?
C6 C11 N1 C13 150.4(4) . . . . ?
C10 C11 N1 C13 -29.2(5) . . . . ?
C6 C11 N1 C12 -16.7(6) . . . . ?
C10 C11 N1 C12 163.7(4) . . . . ?
C5 C12 N1 C13 -42.0(5) . . . . ?
C4 C12 N1 C13 137.1(4) . . . . ?
C5 C12 N1 C11 125.3(4) . . . . ?
C4 C12 N1 C11 -55.6(5) . . . . ?
C20 C21 N2 C19 -0.5(5) . . . . ?
C26 C21 N2 C19 178.1(3) . . . . ?
C18 C19 N2 C21 -0.3(5) . . . . ?
C27 C19 N2 C21 -178.8(3) . . . . ?
C25 C26 N3 C22 -0.6(6) . . . . ?
C21 C26 N3 C22 176.9(4) . . . . ?
C23 C22 N3 C26 0.5(8) . . . . ?
C28 C27 N4 C31 -1.8(7) . . . . ?
C19 C27 N4 C31 179.2(4) . . . . ?
C30 C31 N4 C27 0.5(8) . . . . ?
C45 C44 N5 C43 -74.0(5) . . . . ?
S2 C44 N5 C43 102.0(4) . . . . ?
C45 C44 N5 C37 115.0(4) . . . . ?
S2 C44 N5 C37 -69.0(4) . . . . ?
C38 C43 N5 C44 161.3(4) . . . . ?
C42 C43 N5 C44 -17.1(5) . . . . ?
C38 C43 N5 C37 -28.0(5) . . . . ?
C42 C43 N5 C37 153.5(4) . . . . ?
C36 C37 N5 C44 -52.2(5) . . . . ?
C32 C37 N5 C44 128.7(4) . . . . ?
C36 C37 N5 C43 137.1(4) . . . . ?
C32 C37 N5 C43 -42.1(5) . . . . ?
C54 C53 N6 C57 0.2(6) . . . . ?
C56 C57 N6 C53 0.7(6) . . . . ?
C50 C57 N6 C53 -179.5(4) . . . . ?
C51 C52 N7 C50 -0.9(5) . . . . ?
C59 C52 N7 C50 179.2(3) . . . . ?
C49 C50 N7 C52 0.8(5) . . . . ?
C57 C50 N7 C52 -179.3(3) . . . . ?
C62 C58 N8 C59 0.9(8) . . . . ?
C60 C59 N8 C58 -0.3(7) . . . . ?
C52 C59 N8 C58 179.8(4) . . . . ?
C15 C16 S1 C13 -0.1(3) . . . . ?
C17 C16 S1 C13 176.2(3) . . . . ?
C14 C13 S1 C16 0.2(3) . . . . ?
N1 C13 S1 C16 -177.0(3) . . . . ?
C46 C47 S2 C44 1.1(3) . . . . ?
C48 C47 S2 C44 -179.8(3) . . . . ?
C45 C44 S2 C47 -1.3(3) . . . . ?
N5 C44 S2 C47 -177.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 S1 0.93 2.67 3.078(4) 107.5 .
C18 H18 N4 0.93 2.51 2.818(5) 99.5 .
C20 H20 N3 0.93 2.46 2.781(5) 100.4 .
C28 H28 N2 0.93 2.49 2.802(5) 99.7 .
C49 H49 S2 0.93 2.72 3.117(4) 106.7 .
C49 H49 N6 0.93 2.48 2.793(5) 99.9 .
C56 H56 N7 0.93 2.49 2.796(6) 99.5 .
C3 H3 N4 0.93 2.55 3.420(6) 155.8 3_666

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_database_code_depnum_ccdc_archive 'CCDC 1016302'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LZnCl2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 Cl2 N4 S Zn'
_chemical_formula_sum            'C31 H22 Cl2 N4 S Zn'
_chemical_formula_weight         618.86

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.166(5)
_cell_length_b                   11.250(5)
_cell_length_c                   12.045(5)
_cell_angle_alpha                95.908(5)
_cell_angle_beta                 91.729(5)
_cell_angle_gamma                111.298(5)
_cell_volume                     1398.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2061
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.17

_exptl_crystal_description       needle
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            10002
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4870
_reflns_number_gt                3176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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         4870
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1395(5) 0.2342(5) 0.8043(6) 0.0811(16) Uani 1 1 d . . .
H1 H 1.1318 0.2458 0.7294 0.097 Uiso 1 1 calc R . .
C2 C 1.1398(7) 0.1172(6) 0.8329(8) 0.115(3) Uani 1 1 d . . .
H2 H 1.1300 0.0496 0.7776 0.138 Uiso 1 1 calc R . .
C3 C 1.1548(9) 0.1032(7) 0.9436(10) 0.139(3) Uani 1 1 d . . .
H3 H 1.1579 0.0264 0.9630 0.167 Uiso 1 1 calc R . .
C4 C 1.1651(9) 0.1989(8) 1.0247(8) 0.146(4) Uani 1 1 d . . .
H4 H 1.1737 0.1876 1.0995 0.175 Uiso 1 1 calc R . .
C5 C 1.1628(6) 0.3130(6) 0.9966(5) 0.098(2) Uani 1 1 d . . .
H5 H 1.1697 0.3787 1.0529 0.118 Uiso 1 1 calc R . .
C6 C 1.1506(4) 0.3319(5) 0.8865(4) 0.0626(13) Uani 1 1 d . . .
C7 C 1.3593(5) 0.5970(6) 0.9327(5) 0.0876(19) Uani 1 1 d . . .
H7 H 1.3930 0.5357 0.9068 0.105 Uiso 1 1 calc R . .
C8 C 1.4391(7) 0.7152(8) 0.9856(6) 0.124(3) Uani 1 1 d . . .
H8 H 1.5270 0.7321 0.9953 0.149 Uiso 1 1 calc R . .
C9 C 1.3939(14) 0.8090(9) 1.0246(8) 0.161(5) Uani 1 1 d . . .
H9 H 1.4491 0.8895 1.0579 0.193 Uiso 1 1 calc R . .
C10 C 1.2628(13) 0.7780(8) 1.0120(6) 0.138(4) Uani 1 1 d . . .
H10 H 1.2286 0.8377 1.0411 0.165 Uiso 1 1 calc R . .
C11 C 1.1793(7) 0.6603(6) 0.9572(5) 0.0916(19) Uani 1 1 d . . .
H11 H 1.0914 0.6429 0.9470 0.110 Uiso 1 1 calc R . .
C12 C 1.2296(5) 0.5710(5) 0.9187(4) 0.0633(13) Uani 1 1 d . . .
C13 C 1.0583(4) 0.4505(4) 0.7751(4) 0.0564(12) Uani 1 1 d . . .
C14 C 1.0685(5) 0.5437(5) 0.7100(5) 0.0771(16) Uani 1 1 d . . .
H14 H 1.1408 0.6188 0.7127 0.093 Uiso 1 1 calc R . .
C15 C 0.9594(5) 0.5158(5) 0.6383(5) 0.0707(15) Uani 1 1 d . . .
H15 H 0.9520 0.5713 0.5887 0.085 Uiso 1 1 calc R . .
C16 C 0.8642(4) 0.4006(4) 0.6466(4) 0.0551(12) Uani 1 1 d . . .
C17 C 0.7381(4) 0.3445(4) 0.5875(4) 0.0460(10) Uani 1 1 d . . .
C18 C 0.6997(4) 0.4089(4) 0.5075(4) 0.0483(11) Uani 1 1 d . . .
H18 H 0.7576 0.4860 0.4886 0.058 Uiso 1 1 calc R . .
C19 C 0.5774(4) 0.3582(4) 0.4575(3) 0.0431(10) Uani 1 1 d . . .
C20 C 0.5270(4) 0.4224(4) 0.3751(3) 0.0455(10) Uani 1 1 d . . .
C21 C 0.5974(5) 0.5398(4) 0.3428(4) 0.0539(11) Uani 1 1 d . . .
H21 H 0.6828 0.5830 0.3700 0.065 Uiso 1 1 calc R . .
C22 C 0.5394(5) 0.5930(5) 0.2691(4) 0.0619(13) Uani 1 1 d . . .
H22 H 0.5856 0.6722 0.2458 0.074 Uiso 1 1 calc R . .
C23 C 0.4137(5) 0.5276(5) 0.2312(4) 0.0637(13) Uani 1 1 d . . .
H23 H 0.3729 0.5615 0.1817 0.076 Uiso 1 1 calc R . .
C24 C 0.3477(5) 0.4100(5) 0.2677(4) 0.0616(13) Uani 1 1 d . . .
H24 H 0.2618 0.3658 0.2423 0.074 Uiso 1 1 calc R . .
C25 C 0.6458(4) 0.2281(4) 0.6112(4) 0.0489(11) Uani 1 1 d . . .
H25 H 0.6672 0.1807 0.6619 0.059 Uiso 1 1 calc R . .
C26 C 0.5240(4) 0.1845(4) 0.5595(3) 0.0441(10) Uani 1 1 d . . .
C27 C 0.4148(4) 0.0688(4) 0.5868(4) 0.0458(10) Uani 1 1 d . . .
C28 C 0.4253(5) -0.0061(4) 0.6671(4) 0.0552(12) Uani 1 1 d . . .
H28 H 0.5042 0.0113 0.7060 0.066 Uiso 1 1 calc R . .
C29 C 0.3172(5) -0.1076(4) 0.6894(4) 0.0629(13) Uani 1 1 d . . .
H29 H 0.3220 -0.1589 0.7439 0.075 Uiso 1 1 calc R . .
C30 C 0.2025(5) -0.1311(5) 0.6292(5) 0.0654(13) Uani 1 1 d . . .
H30 H 0.1283 -0.1987 0.6425 0.078 Uiso 1 1 calc R . .
C31 C 0.1989(5) -0.0541(4) 0.5500(4) 0.0623(13) Uani 1 1 d . . .
H31 H 0.1213 -0.0711 0.5092 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.13787(11) 0.22783(12) 0.46790(12) 0.0718(4) Uani 1 1 d . . .
Cl2 Cl 0.26857(15) 0.03718(13) 0.24613(12) 0.0813(5) Uani 1 1 d . . .
N1 N 1.1456(4) 0.4501(3) 0.8584(3) 0.0648(11) Uani 1 1 d . . .
N2 N 0.4902(3) 0.2478(3) 0.4827(3) 0.0450(8) Uani 1 1 d . . .
N3 N 0.3031(3) 0.0454(3) 0.5285(3) 0.0514(9) Uani 1 1 d . . .
N4 N 0.4034(4) 0.3580(3) 0.3381(3) 0.0515(9) Uani 1 1 d . . .
S1 S 0.91133(12) 0.32513(12) 0.74684(11) 0.0674(4) Uani 1 1 d . . .
Zn1 Zn 0.30328(5) 0.17418(5) 0.40400(4) 0.0519(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.369(7) . ?
C1 C2 1.396(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(7) . ?
C5 H5 0.9300 . ?
C6 N1 1.425(6) . ?
C7 C12 1.371(7) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9300 . ?
C12 N1 1.444(6) . ?
C13 C14 1.349(6) . ?
C13 N1 1.378(6) . ?
C13 S1 1.727(4) . ?
C14 C15 1.389(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.446(6) . ?
C16 S1 1.718(5) . ?
C17 C25 1.405(6) . ?
C17 C18 1.408(6) . ?
C18 C19 1.366(6) . ?
C18 H18 0.9300 . ?
C19 N2 1.342(5) . ?
C19 C20 1.493(6) . ?
C20 N4 1.341(5) . ?
C20 C21 1.372(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C24 N4 1.335(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(6) . ?
C25 H25 0.9300 . ?
C26 N2 1.347(5) . ?
C26 C27 1.499(6) . ?
C27 N3 1.338(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(6) . ?
C30 H30 0.9300 . ?
C31 N3 1.344(6) . ?
C31 H31 0.9300 . ?
Cl1 Zn1 2.2734(16) . ?
Cl2 Zn1 2.2493(16) . ?
N2 Zn1 2.098(3) . ?
N3 Zn1 2.189(4) . ?
N4 Zn1 2.206(4) . ?

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
C6 C1 C2 119.9(6) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 N1 120.4(5) . . ?
C5 C6 N1 120.5(5) . . ?
C12 C7 C8 119.1(7) . . ?
C12 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 122.5(9) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 116.7(8) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C9 C10 C11 122.3(9) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 N1 119.5(5) . . ?
C7 C12 N1 119.7(5) . . ?
C14 C13 N1 127.9(4) . . ?
C14 C13 S1 110.9(4) . . ?
N1 C13 S1 121.2(3) . . ?
C13 C14 C15 112.9(4) . . ?
C13 C14 H14 123.6 . . ?
C15 C14 H14 123.6 . . ?
C16 C15 C14 114.5(4) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 C17 128.6(4) . . ?
C15 C16 S1 109.7(4) . . ?
C17 C16 S1 121.6(3) . . ?
C25 C17 C18 116.8(4) . . ?
C25 C17 C16 122.1(4) . . ?
C18 C17 C16 120.9(4) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 C18 122.0(4) . . ?
N2 C19 C20 114.2(4) . . ?
C18 C19 C20 123.7(4) . . ?
N4 C20 C21 121.9(4) . . ?
N4 C20 C19 114.2(4) . . ?
C21 C20 C19 123.8(4) . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N4 C24 C23 122.1(5) . . ?
N4 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C17 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C17 C25 H25 120.1 . . ?
N2 C26 C25 122.0(4) . . ?
N2 C26 C27 113.8(4) . . ?
C25 C26 C27 124.1(4) . . ?
N3 C27 C28 121.8(4) . . ?
N3 C27 C26 114.3(4) . . ?
C28 C27 C26 123.8(4) . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N3 C31 C30 122.6(4) . . ?
N3 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C13 N1 C6 120.5(4) . . ?
C13 N1 C12 119.0(4) . . ?
C6 N1 C12 120.5(4) . . ?
C19 N2 C26 119.2(4) . . ?
C19 N2 Zn1 120.6(3) . . ?
C26 N2 Zn1 120.2(3) . . ?
C27 N3 C31 118.4(4) . . ?
C27 N3 Zn1 117.1(3) . . ?
C31 N3 Zn1 124.4(3) . . ?
C24 N4 C20 118.8(4) . . ?
C24 N4 Zn1 124.3(3) . . ?
C20 N4 Zn1 116.9(3) . . ?
C16 S1 C13 92.0(2) . . ?
N2 Zn1 N3 74.39(13) . . ?
N2 Zn1 N4 74.05(13) . . ?
N3 Zn1 N4 147.79(14) . . ?
N2 Zn1 Cl2 117.23(10) . . ?
N3 Zn1 Cl2 99.97(11) . . ?
N4 Zn1 Cl2 99.97(11) . . ?
N2 Zn1 Cl1 123.70(10) . . ?
N3 Zn1 Cl1 96.72(11) . . ?
N4 Zn1 Cl1 95.38(10) . . ?
Cl2 Zn1 Cl1 119.06(6) . . ?

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 C1 C2 C3 -1.8(11) . . . . ?
C1 C2 C3 C4 2.1(14) . . . . ?
C2 C3 C4 C5 -1.1(15) . . . . ?
C3 C4 C5 C6 -0.2(13) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
C2 C1 C6 N1 -177.7(5) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
C4 C5 C6 N1 178.7(7) . . . . ?
C12 C7 C8 C9 -0.4(11) . . . . ?
C7 C8 C9 C10 2.3(14) . . . . ?
C8 C9 C10 C11 -3.4(15) . . . . ?
C9 C10 C11 C12 2.7(12) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C10 C11 C12 N1 -178.0(6) . . . . ?
C8 C7 C12 C11 -0.5(9) . . . . ?
C8 C7 C12 N1 176.9(5) . . . . ?
N1 C13 C14 C15 -176.7(5) . . . . ?
S1 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C17 177.9(5) . . . . ?
C14 C15 C16 S1 0.3(7) . . . . ?
C15 C16 C17 C25 -175.1(5) . . . . ?
S1 C16 C17 C25 2.3(6) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
S1 C16 C17 C18 178.5(3) . . . . ?
C25 C17 C18 C19 0.4(6) . . . . ?
C16 C17 C18 C19 -175.9(4) . . . . ?
C17 C18 C19 N2 0.6(6) . . . . ?
C17 C18 C19 C20 177.6(4) . . . . ?
N2 C19 C20 N4 -1.2(5) . . . . ?
C18 C19 C20 N4 -178.5(4) . . . . ?
N2 C19 C20 C21 175.9(4) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
N4 C20 C21 C22 -0.5(7) . . . . ?
C19 C20 C21 C22 -177.4(4) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 N4 -0.5(7) . . . . ?
C18 C17 C25 C26 -1.8(6) . . . . ?
C16 C17 C25 C26 174.5(4) . . . . ?
C17 C25 C26 N2 2.3(6) . . . . ?
C17 C25 C26 C27 -173.8(4) . . . . ?
N2 C26 C27 N3 1.7(5) . . . . ?
C25 C26 C27 N3 178.1(4) . . . . ?
N2 C26 C27 C28 -176.3(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
N3 C27 C28 C29 -0.8(7) . . . . ?
C26 C27 C28 C29 177.2(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 N3 -0.7(8) . . . . ?
C14 C13 N1 C6 -153.2(6) . . . . ?
S1 C13 N1 C6 30.1(7) . . . . ?
C14 C13 N1 C12 28.5(8) . . . . ?
S1 C13 N1 C12 -148.3(4) . . . . ?
C1 C6 N1 C13 41.1(7) . . . . ?
C5 C6 N1 C13 -137.1(6) . . . . ?
C1 C6 N1 C12 -140.6(5) . . . . ?
C5 C6 N1 C12 41.3(7) . . . . ?
C11 C12 N1 C13 46.2(7) . . . . ?
C7 C12 N1 C13 -131.2(5) . . . . ?
C11 C12 N1 C6 -132.2(6) . . . . ?
C7 C12 N1 C6 50.5(7) . . . . ?
C18 C19 N2 C26 -0.1(6) . . . . ?
C20 C19 N2 C26 -177.4(3) . . . . ?
C18 C19 N2 Zn1 179.8(3) . . . . ?
C20 C19 N2 Zn1 2.5(5) . . . . ?
C25 C26 N2 C19 -1.3(6) . . . . ?
C27 C26 N2 C19 175.1(3) . . . . ?
C25 C26 N2 Zn1 178.7(3) . . . . ?
C27 C26 N2 Zn1 -4.8(5) . . . . ?
C28 C27 N3 C31 0.1(6) . . . . ?
C26 C27 N3 C31 -178.0(4) . . . . ?
C28 C27 N3 Zn1 179.9(3) . . . . ?
C26 C27 N3 Zn1 1.8(5) . . . . ?
C30 C31 N3 C27 0.6(7) . . . . ?
C30 C31 N3 Zn1 -179.2(4) . . . . ?
C23 C24 N4 C20 0.5(7) . . . . ?
C23 C24 N4 Zn1 178.0(3) . . . . ?
C21 C20 N4 C24 0.0(6) . . . . ?
C19 C20 N4 C24 177.2(4) . . . . ?
C21 C20 N4 Zn1 -177.7(3) . . . . ?
C19 C20 N4 Zn1 -0.5(5) . . . . ?
C15 C16 S1 C13 -0.1(4) . . . . ?
C17 C16 S1 C13 -177.9(4) . . . . ?
C14 C13 S1 C16 -0.2(4) . . . . ?
N1 C13 S1 C16 177.1(4) . . . . ?
C19 N2 Zn1 N3 -175.6(3) . . . . ?
C26 N2 Zn1 N3 4.4(3) . . . . ?
C19 N2 Zn1 N4 -2.1(3) . . . . ?
C26 N2 Zn1 N4 177.8(3) . . . . ?
C19 N2 Zn1 Cl2 91.1(3) . . . . ?
C26 N2 Zn1 Cl2 -89.0(3) . . . . ?
C19 N2 Zn1 Cl1 -87.9(3) . . . . ?
C26 N2 Zn1 Cl1 92.1(3) . . . . ?
C27 N3 Zn1 N2 -3.2(3) . . . . ?
C31 N3 Zn1 N2 176.6(4) . . . . ?
C27 N3 Zn1 N4 -15.0(5) . . . . ?
C31 N3 Zn1 N4 164.7(3) . . . . ?
C27 N3 Zn1 Cl2 112.5(3) . . . . ?
C31 N3 Zn1 Cl2 -67.8(4) . . . . ?
C27 N3 Zn1 Cl1 -126.4(3) . . . . ?
C31 N3 Zn1 Cl1 53.4(4) . . . . ?
C24 N4 Zn1 N2 -176.3(4) . . . . ?
C20 N4 Zn1 N2 1.3(3) . . . . ?
C24 N4 Zn1 N3 -164.4(3) . . . . ?
C20 N4 Zn1 N3 13.2(5) . . . . ?
C24 N4 Zn1 Cl2 68.1(4) . . . . ?
C20 N4 Zn1 Cl2 -114.4(3) . . . . ?
C24 N4 Zn1 Cl1 -52.7(4) . . . . ?
C20 N4 Zn1 Cl1 124.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 S1 0.93 2.72 3.105(4) 105.9 .
C31 H31 Cl1 0.93 2.83 3.540(5) 134.2 2_556

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.078
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_database_code_depnum_ccdc_archive 'CCDC 1016304'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LZnI2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 I2 N4 S Zn, C2 H3 N'
_chemical_formula_sum            'C33 H25 I2 N5 S Zn'
_chemical_formula_weight         842.81

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'
I I -0.4742 1.8119 '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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.682(6)
_cell_length_b                   15.253(7)
_cell_length_c                   18.373(9)
_cell_angle_alpha                103.092(6)
_cell_angle_beta                 99.474(6)
_cell_angle_gamma                113.806(6)
_cell_volume                     3273(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4588
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.86

_exptl_crystal_description       rodlike
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  '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            24435
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12011
_reflns_number_gt                7439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/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         12011
_refine_ls_number_parameters     759
_refine_ls_number_restraints     902
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1125(6) 0.8880(5) 1.0906(5) 0.0522(17) Uani 1 1 d U . .
H1 H -0.0974 0.8948 1.1434 0.063 Uiso 1 1 calc R . .
C2 C -0.2108(6) 0.8846(5) 1.0530(5) 0.0519(17) Uani 1 1 d U . .
H2 H -0.2612 0.8888 1.0803 0.062 Uiso 1 1 calc R . .
C3 C -0.2332(6) 0.8750(5) 0.9765(4) 0.0502(16) Uani 1 1 d U . .
H3 H -0.2988 0.8732 0.9509 0.060 Uiso 1 1 calc R . .
C4 C -0.1575(5) 0.8676(5) 0.9359(4) 0.0449(15) Uani 1 1 d U . .
H4 H -0.1718 0.8604 0.8830 0.054 Uiso 1 1 calc R . .
C5 C -0.0595(5) 0.8714(5) 0.9771(4) 0.0380(14) Uani 1 1 d U . .
C6 C 0.0293(5) 0.8671(4) 0.9411(4) 0.0361(14) Uani 1 1 d U . .
C7 C 0.0270(5) 0.8600(5) 0.8655(4) 0.0435(15) Uani 1 1 d U . .
H7 H -0.0349 0.8554 0.8318 0.052 Uiso 1 1 calc R . .
C8 C 0.1159(6) 0.8592(5) 0.8376(4) 0.0426(14) Uani 1 1 d U . .
C9 C 0.2074(6) 0.8671(5) 0.8914(4) 0.0429(15) Uani 1 1 d U . .
H9 H 0.2686 0.8669 0.8757 0.051 Uiso 1 1 calc R . .
C10 C 0.2062(5) 0.8751(5) 0.9671(4) 0.0390(14) Uani 1 1 d U . .
C11 C 0.2991(5) 0.8857(5) 1.0291(4) 0.0410(15) Uani 1 1 d U . .
C12 C 0.3958(6) 0.8863(5) 1.0161(4) 0.0486(16) Uani 1 1 d U . .
H12 H 0.4051 0.8785 0.9664 0.058 Uiso 1 1 calc R . .
C13 C 0.4778(7) 0.8982(6) 1.0768(5) 0.0596(18) Uani 1 1 d U . .
H13 H 0.5436 0.8991 1.0691 0.072 Uiso 1 1 calc R . .
C14 C 0.4612(6) 0.9091(6) 1.1497(5) 0.0610(18) Uani 1 1 d U . .
H14 H 0.5162 0.9180 1.1920 0.073 Uiso 1 1 calc R . .
C15 C 0.3644(6) 0.9066(6) 1.1589(5) 0.0583(19) Uani 1 1 d U . .
H15 H 0.3547 0.9140 1.2085 0.070 Uiso 1 1 calc R . .
C16 C 0.1149(6) 0.8539(6) 0.7574(4) 0.0541(17) Uani 1 1 d U . .
C17 C 0.0308(7) 0.8462(7) 0.7001(5) 0.081(2) Uani 1 1 d U . .
H17 H -0.0382 0.8380 0.7063 0.098 Uiso 1 1 calc R . .
C18 C 0.0608(7) 0.8521(8) 0.6300(5) 0.088(2) Uani 1 1 d U . .
H18 H 0.0138 0.8500 0.5862 0.105 Uiso 1 1 calc R . .
C19 C 0.1664(7) 0.8613(6) 0.6333(4) 0.063(2) Uani 1 1 d U . .
C20 C 0.1565(7) 0.8162(6) 0.4964(5) 0.062(2) Uani 1 1 d U . .
C21 C 0.0769(8) 0.7174(7) 0.4715(5) 0.102(3) Uani 1 1 d U . .
H21 H 0.0638 0.6827 0.5073 0.123 Uiso 1 1 calc R . .
C22 C 0.0154(9) 0.6679(8) 0.3939(6) 0.116(3) Uani 1 1 d U . .
H22 H -0.0391 0.6010 0.3789 0.140 Uiso 1 1 calc R . .
C23 C 0.0323(8) 0.7142(8) 0.3398(6) 0.090(3) Uani 1 1 d U . .
H23 H -0.0114 0.6808 0.2882 0.108 Uiso 1 1 calc R . .
C24 C 0.1139(7) 0.8096(7) 0.3620(5) 0.077(2) Uani 1 1 d U . .
H24 H 0.1295 0.8421 0.3251 0.092 Uiso 1 1 calc R . .
C25 C 0.1747(7) 0.8599(7) 0.4397(5) 0.071(2) Uani 1 1 d U . .
H25 H 0.2304 0.9262 0.4538 0.085 Uiso 1 1 calc R . .
C26 C 0.3341(6) 0.9271(5) 0.5943(4) 0.0579(18) Uani 1 1 d DU . .
C27 C 0.4027(7) 0.8883(7) 0.5663(6) 0.100(3) Uani 1 1 d DU . .
H27 H 0.3707 0.8211 0.5346 0.120 Uiso 1 1 calc R . .
C28 C 0.5188(7) 0.9482(7) 0.5849(7) 0.119(3) Uani 1 1 d DU . .
H28 H 0.5633 0.9205 0.5674 0.143 Uiso 1 1 calc R . .
C29 C 0.5657(8) 1.0499(7) 0.6299(6) 0.100(3) Uani 1 1 d DU . .
H29 H 0.6421 1.0911 0.6425 0.120 Uiso 1 1 calc R . .
C30 C 0.4969(6) 1.0895(6) 0.6561(5) 0.082(2) Uani 1 1 d DU . .
H30 H 0.5288 1.1572 0.6868 0.098 Uiso 1 1 calc R . .
C31 C 0.3811(6) 1.0299(5) 0.6374(5) 0.069(2) Uani 1 1 d DU . .
H31 H 0.3364 1.0584 0.6534 0.083 Uiso 1 1 calc R . .
C32 C 0.3819(6) 0.3811(5) 1.1019(5) 0.0557(18) Uani 1 1 d U . .
H32 H 0.3888 0.3857 1.1540 0.067 Uiso 1 1 calc R . .
C33 C 0.2886(6) 0.3816(5) 1.0596(5) 0.0565(18) Uani 1 1 d U . .
H33 H 0.2334 0.3846 1.0820 0.068 Uiso 1 1 calc R . .
C34 C 0.2806(6) 0.3776(5) 0.9841(5) 0.0575(18) Uani 1 1 d U . .
H34 H 0.2197 0.3789 0.9542 0.069 Uiso 1 1 calc R . .
C35 C 0.3631(6) 0.3715(5) 0.9518(4) 0.0498(16) Uani 1 1 d U . .
H35 H 0.3577 0.3680 0.9000 0.060 Uiso 1 1 calc R . .
C36 C 0.4558(5) 0.3707(5) 0.9983(4) 0.0413(14) Uani 1 1 d U . .
C37 C 0.5498(5) 0.3676(4) 0.9712(4) 0.0348(13) Uani 1 1 d U . .
C38 C 0.5584(5) 0.3621(5) 0.8955(4) 0.0393(14) Uani 1 1 d U . .
H38 H 0.4998 0.3563 0.8577 0.047 Uiso 1 1 calc R . .
C39 C 0.6528(5) 0.3652(5) 0.8767(4) 0.0396(14) Uani 1 1 d U . .
C40 C 0.7408(5) 0.3749(5) 0.9357(4) 0.0412(14) Uani 1 1 d U . .
H40 H 0.8065 0.3789 0.9254 0.049 Uiso 1 1 calc R . .
C41 C 0.7270(5) 0.3783(5) 1.0094(4) 0.0376(14) Uani 1 1 d U . .
C42 C 0.8136(5) 0.3882(5) 1.0773(4) 0.0412(15) Uani 1 1 d U . .
C43 C 0.9171(6) 0.3962(5) 1.0730(4) 0.0519(17) Uani 1 1 d U . .
H43 H 0.9363 0.3954 1.0267 0.062 Uiso 1 1 calc R . .
C44 C 0.9915(7) 0.4055(6) 1.1391(5) 0.0607(18) Uani 1 1 d U . .
H44 H 1.0620 0.4126 1.1382 0.073 Uiso 1 1 calc R . .
C45 C 0.9589(6) 0.4039(6) 1.2061(5) 0.0623(19) Uani 1 1 d U . .
H45 H 1.0058 0.4077 1.2508 0.075 Uiso 1 1 calc R . .
C46 C 0.8555(7) 0.3967(6) 1.2051(4) 0.0601(19) Uani 1 1 d U . .
H46 H 0.8349 0.3979 1.2509 0.072 Uiso 1 1 calc R . .
C47 C 0.6653(6) 0.3640(5) 0.7986(4) 0.0443(15) Uani 1 1 d U . .
C48 C 0.7439(6) 0.3504(5) 0.7661(4) 0.0500(16) Uani 1 1 d U . .
H48 H 0.8027 0.3438 0.7934 0.060 Uiso 1 1 calc R . .
C49 C 0.7275(6) 0.3472(6) 0.6885(4) 0.0568(18) Uani 1 1 d U . .
H49 H 0.7732 0.3374 0.6586 0.068 Uiso 1 1 calc R . .
C50 C 0.6370(6) 0.3604(5) 0.6612(4) 0.0491(17) Uani 1 1 d U . .
C51 C 0.4808(7) 0.3296(6) 0.5582(5) 0.0652(19) Uani 1 1 d DU . .
C52 C 0.4081(7) 0.2279(7) 0.5417(6) 0.096(3) Uani 1 1 d DU . .
H52 H 0.4365 0.1841 0.5508 0.116 Uiso 1 1 calc R . .
C53 C 0.2927(8) 0.1903(9) 0.5114(7) 0.126(3) Uani 1 1 d DU . .
H53 H 0.2438 0.1223 0.5002 0.151 Uiso 1 1 calc R . .
C54 C 0.2542(9) 0.2594(8) 0.4989(7) 0.125(3) Uani 1 1 d DU . .
H54 H 0.1782 0.2361 0.4774 0.149 Uiso 1 1 calc R . .
C55 C 0.3251(8) 0.3604(8) 0.5174(6) 0.110(3) Uani 1 1 d DU . .
H55 H 0.2971 0.4050 0.5100 0.132 Uiso 1 1 calc R . .
C56 C 0.4389(7) 0.3956(7) 0.5470(6) 0.089(2) Uani 1 1 d DU . .
H56 H 0.4873 0.4641 0.5595 0.107 Uiso 1 1 calc R . .
C57 C 0.6684(7) 0.3990(7) 0.5415(5) 0.068(2) Uani 1 1 d U . .
C58 C 0.6266(8) 0.3548(7) 0.4605(5) 0.084(2) Uani 1 1 d U . .
H58 H 0.5534 0.3049 0.4365 0.101 Uiso 1 1 calc R . .
C59 C 0.7026(10) 0.3905(8) 0.4165(6) 0.105(3) Uani 1 1 d U . .
H59 H 0.6781 0.3642 0.3624 0.126 Uiso 1 1 calc R . .
C60 C 0.8098(10) 0.4622(9) 0.4527(7) 0.115(3) Uani 1 1 d U . .
H60 H 0.8587 0.4812 0.4230 0.138 Uiso 1 1 calc R . .
C61 C 0.8478(9) 0.5077(8) 0.5332(6) 0.102(3) Uani 1 1 d U . .
H61 H 0.9202 0.5595 0.5570 0.123 Uiso 1 1 calc R . .
C62 C 0.7769(8) 0.4752(7) 0.5772(6) 0.079(2) Uani 1 1 d U . .
H62 H 0.8018 0.5044 0.6312 0.095 Uiso 1 1 calc R . .
C63 C 0.3723(10) 0.3266(9) 0.3097(7) 0.122(4) Uani 1 1 d U . .
H63A H 0.3562 0.2570 0.2885 0.183 Uiso 1 1 calc R . .
H63B H 0.3825 0.3437 0.3649 0.183 Uiso 1 1 calc R . .
H63C H 0.4392 0.3693 0.2998 0.183 Uiso 1 1 calc R . .
C64 C 0.2802(11) 0.3413(9) 0.2731(7) 0.095(3) Uani 1 1 d U . .
C65 C 0.8709(12) 0.8549(11) 0.3126(9) 0.179(6) Uani 1 1 d U . .
H65A H 0.8891 0.9035 0.3626 0.269 Uiso 1 1 calc R . .
H65B H 0.9343 0.8742 0.2926 0.269 Uiso 1 1 calc R . .
H65C H 0.8510 0.7893 0.3181 0.269 Uiso 1 1 calc R . .
C66 C 0.7784(14) 0.8514(12) 0.2595(10) 0.123(5) Uani 1 1 d U . .
I1 I 0.02153(4) 0.69961(4) 1.12156(3) 0.05530(16) Uani 1 1 d . . .
I2 I 0.17998(5) 1.02280(4) 1.23999(3) 0.06279(17) Uani 1 1 d . . .
I3 I 0.67876(5) 0.54600(4) 1.25063(3) 0.07039(19) Uani 1 1 d . . .
I4 I 0.53121(4) 0.21252(4) 1.17346(3) 0.05967(17) Uani 1 1 d . . .
N1 N -0.0383(4) 0.8819(4) 1.0530(3) 0.0430(14) Uani 1 1 d . . .
N2 N 0.1181(4) 0.8745(4) 0.9918(3) 0.0385(13) Uani 1 1 d . . .
N3 N 0.2809(5) 0.8940(4) 1.1007(3) 0.0469(14) Uani 1 1 d . . .
N4 N 0.2170(5) 0.8657(5) 0.5749(4) 0.067(2) Uani 1 1 d . . .
N5 N 0.4633(5) 0.3743(4) 1.0723(3) 0.0463(14) Uani 1 1 d . . .
N6 N 0.6347(4) 0.3753(4) 1.0266(3) 0.0400(13) Uani 1 1 d . . .
N7 N 0.7817(5) 0.3878(4) 1.1419(3) 0.0506(15) Uani 1 1 d . . .
N8 N 0.5962(5) 0.3648(5) 0.5888(4) 0.0645(18) Uani 1 1 d . . .
N9 N 0.2109(9) 0.3520(8) 0.2429(7) 0.125(4) Uani 1 1 d . . .
N10 N 0.7066(11) 0.8465(9) 0.2179(7) 0.141(4) Uani 1 1 d . . .
S1 S 0.22924(16) 0.86543(17) 0.72407(11) 0.0592(5) Uani 1 1 d . . .
S2 S 0.56991(16) 0.37535(15) 0.73192(11) 0.0529(5) Uani 1 1 d . . .
Zn1 Zn 0.11666(7) 0.87928(6) 1.10700(5) 0.0438(2) Uani 1 1 d . . .
Zn2 Zn 0.61681(7) 0.37984(6) 1.13858(5) 0.0462(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(8) . ?
C1 C2 1.382(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(8) . ?
C5 C6 1.491(9) . ?
C6 N2 1.352(8) . ?
C6 C7 1.363(9) . ?
C7 C8 1.398(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(9) . ?
C8 C16 1.455(9) . ?
C9 C10 1.372(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.353(8) . ?
C10 C11 1.487(9) . ?
C11 N3 1.366(8) . ?
C11 C12 1.381(9) . ?
C12 C13 1.366(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(10) . ?
C14 H14 0.9300 . ?
C15 N3 1.347(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(10) . ?
C16 S1 1.730(7) . ?
C17 C18 1.426(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(11) . ?
C18 H18 0.9300 . ?
C19 N4 1.371(9) . ?
C19 S1 1.721(8) . ?
C20 C25 1.363(10) . ?
C20 C21 1.367(11) . ?
C20 N4 1.394(9) . ?
C21 C22 1.382(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.342(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.343(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.399(5) . ?
C26 C27 1.403(5) . ?
C26 N4 1.420(9) . ?
C27 C28 1.408(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.404(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N5 1.347(9) . ?
C32 C33 1.385(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.414(9) . ?
C35 H35 0.9300 . ?
C36 N5 1.334(8) . ?
C36 C37 1.466(9) . ?
C37 N6 1.359(7) . ?
C37 C38 1.400(9) . ?
C38 C39 1.377(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(8) . ?
C39 C47 1.470(9) . ?
C40 C41 1.389(9) . ?
C40 H40 0.9300 . ?
C41 N6 1.337(8) . ?
C41 C42 1.504(9) . ?
C42 N7 1.331(8) . ?
C42 C43 1.390(9) . ?
C43 C44 1.389(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(10) . ?
C45 H45 0.9300 . ?
C46 N7 1.349(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(9) . ?
C47 S2 1.728(7) . ?
C48 C49 1.392(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.367(10) . ?
C49 H49 0.9300 . ?
C50 N8 1.384(9) . ?
C50 S2 1.734(8) . ?
C51 C56 1.380(8) . ?
C51 C52 1.388(8) . ?
C51 N8 1.408(9) . ?
C52 C53 1.402(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.386(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.388(11) . ?
C57 C58 1.396(12) . ?
C57 N8 1.441(10) . ?
C58 C59 1.432(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.358(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.388(14) . ?
C60 H60 0.9300 . ?
C61 C62 1.377(12) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.452(16) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 N9 1.108(14) . ?
C65 C66 1.440(18) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N10 1.105(16) . ?
I1 Zn1 2.6159(15) . ?
I2 Zn1 2.6196(13) . ?
I3 Zn2 2.5900(14) . ?
I4 Zn2 2.6213(14) . ?
N1 Zn1 2.208(6) . ?
N2 Zn1 2.105(5) . ?
N3 Zn1 2.192(6) . ?
N5 Zn2 2.207(6) . ?
N6 Zn2 2.101(5) . ?
N7 Zn2 2.199(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.7(7) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C7 121.0(6) . . ?
N2 C6 C5 113.6(5) . . ?
C7 C6 C5 125.4(6) . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 116.8(6) . . ?
C7 C8 C16 121.4(6) . . ?
C9 C8 C16 121.8(6) . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 121.8(6) . . ?
N2 C10 C11 113.9(6) . . ?
C9 C10 C11 124.3(6) . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 C10 114.6(6) . . ?
C12 C11 C10 123.4(6) . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.9(8) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.2(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 N3 123.9(7) . . ?
C14 C15 H15 118.0 . . ?
N3 C15 H15 118.0 . . ?
C17 C16 C8 126.8(7) . . ?
C17 C16 S1 110.7(6) . . ?
C8 C16 S1 122.3(6) . . ?
C16 C17 C18 112.4(8) . . ?
C16 C17 H17 123.8 . . ?
C18 C17 H17 123.8 . . ?
C19 C18 C17 113.8(8) . . ?
C19 C18 H18 123.1 . . ?
C17 C18 H18 123.1 . . ?
N4 C19 C18 127.3(7) . . ?
N4 C19 S1 122.8(6) . . ?
C18 C19 S1 109.8(6) . . ?
C25 C20 C21 115.7(8) . . ?
C25 C20 N4 123.5(8) . . ?
C21 C20 N4 120.7(7) . . ?
C20 C21 C22 121.2(9) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 121.7(10) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 118.4(10) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 122.8(8) . . ?
C20 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C31 C26 C27 119.0(7) . . ?
C31 C26 N4 119.7(6) . . ?
C27 C26 N4 121.1(6) . . ?
C26 C27 C28 121.8(8) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 118.8(9) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 119.4(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 121.9(8) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C30 118.9(7) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N5 C32 C33 124.0(7) . . ?
N5 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C34 C33 C32 117.6(7) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.4(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N5 C36 C35 120.5(7) . . ?
N5 C36 C37 115.2(6) . . ?
C35 C36 C37 124.3(6) . . ?
N6 C37 C38 120.0(6) . . ?
N6 C37 C36 115.1(6) . . ?
C38 C37 C36 124.8(6) . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 118.3(6) . . ?
C38 C39 C47 121.3(6) . . ?
C40 C39 C47 120.3(6) . . ?
C41 C40 C39 118.7(6) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N6 C41 C40 122.1(6) . . ?
N6 C41 C42 113.7(6) . . ?
C40 C41 C42 124.2(6) . . ?
N7 C42 C43 122.8(6) . . ?
N7 C42 C41 113.9(6) . . ?
C43 C42 C41 123.3(6) . . ?
C42 C43 C44 118.9(7) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 118.8(8) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 118.2(7) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
N7 C46 C45 124.3(7) . . ?
N7 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C48 C47 C39 128.9(6) . . ?
C48 C47 S2 110.6(5) . . ?
C39 C47 S2 120.4(5) . . ?
C47 C48 C49 114.0(6) . . ?
C47 C48 H48 123.0 . . ?
C49 C48 H48 123.0 . . ?
C50 C49 C48 112.4(7) . . ?
C50 C49 H49 123.8 . . ?
C48 C49 H49 123.8 . . ?
C49 C50 N8 129.5(7) . . ?
C49 C50 S2 111.7(5) . . ?
N8 C50 S2 118.8(5) . . ?
C56 C51 C52 119.7(8) . . ?
C56 C51 N8 120.7(7) . . ?
C52 C51 N8 119.6(7) . . ?
C51 C52 C53 121.1(9) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 117.3(11) . . ?
C54 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
C55 C54 C53 121.9(11) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.7(10) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.3(9) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C57 C58 121.8(8) . . ?
C62 C57 N8 119.4(8) . . ?
C58 C57 N8 118.8(8) . . ?
C57 C58 C59 116.4(9) . . ?
C57 C58 H58 121.8 . . ?
C59 C58 H58 121.8 . . ?
C60 C59 C58 121.0(10) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 121.3(10) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C62 C61 C60 119.1(10) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C61 C62 C57 120.3(10) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N9 C64 C63 177.6(15) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 C65 178.5(19) . . ?
C5 N1 C1 119.7(6) . . ?
C5 N1 Zn1 116.2(4) . . ?
C1 N1 Zn1 124.1(5) . . ?
C10 N2 C6 119.5(6) . . ?
C10 N2 Zn1 120.3(4) . . ?
C6 N2 Zn1 120.2(4) . . ?
C15 N3 C11 116.5(6) . . ?
C15 N3 Zn1 127.2(5) . . ?
C11 N3 Zn1 116.3(4) . . ?
C19 N4 C20 122.0(7) . . ?
C19 N4 C26 119.1(6) . . ?
C20 N4 C26 118.7(6) . . ?
C36 N5 C32 118.4(6) . . ?
C36 N5 Zn2 116.1(4) . . ?
C32 N5 Zn2 125.4(5) . . ?
C41 N6 C37 120.3(6) . . ?
C41 N6 Zn2 120.9(4) . . ?
C37 N6 Zn2 118.8(4) . . ?
C42 N7 C46 117.0(6) . . ?
C42 N7 Zn2 117.6(4) . . ?
C46 N7 Zn2 125.4(5) . . ?
C50 N8 C51 119.6(6) . . ?
C50 N8 C57 121.4(6) . . ?
C51 N8 C57 118.9(7) . . ?
C19 S1 C16 93.2(4) . . ?
C47 S2 C50 91.2(3) . . ?
N2 Zn1 N3 74.6(2) . . ?
N2 Zn1 N1 74.3(2) . . ?
N3 Zn1 N1 148.1(2) . . ?
N2 Zn1 I1 113.22(14) . . ?
N3 Zn1 I1 101.84(15) . . ?
N1 Zn1 I1 96.74(14) . . ?
N2 Zn1 I2 135.36(14) . . ?
N3 Zn1 I2 98.66(15) . . ?
N1 Zn1 I2 98.44(15) . . ?
I1 Zn1 I2 111.36(4) . . ?
N6 Zn2 N7 73.8(2) . . ?
N6 Zn2 N5 74.7(2) . . ?
N7 Zn2 N5 148.4(2) . . ?
N6 Zn2 I3 123.62(14) . . ?
N7 Zn2 I3 98.76(16) . . ?
N5 Zn2 I3 97.07(15) . . ?
N6 Zn2 I4 120.70(14) . . ?
N7 Zn2 I4 97.39(15) . . ?
N5 Zn2 I4 100.10(15) . . ?
I3 Zn2 I4 115.67(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 N1 -0.2(9) . . . . ?
C3 C4 C5 C6 -178.3(6) . . . . ?
N1 C5 C6 N2 0.2(8) . . . . ?
C4 C5 C6 N2 178.4(6) . . . . ?
N1 C5 C6 C7 -177.8(6) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
N2 C6 C7 C8 0.4(10) . . . . ?
C5 C6 C7 C8 178.2(6) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C6 C7 C8 C16 -178.6(6) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C16 C8 C9 C10 178.0(6) . . . . ?
C8 C9 C10 N2 0.8(10) . . . . ?
C8 C9 C10 C11 -178.8(6) . . . . ?
N2 C10 C11 N3 -0.5(8) . . . . ?
C9 C10 C11 N3 179.1(6) . . . . ?
N2 C10 C11 C12 178.8(6) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
N3 C11 C12 C13 -1.9(10) . . . . ?
C10 C11 C12 C13 178.8(6) . . . . ?
C11 C12 C13 C14 0.3(11) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 N3 0.0(12) . . . . ?
C7 C8 C16 C17 -2.0(12) . . . . ?
C9 C8 C16 C17 -180.0(8) . . . . ?
C7 C8 C16 S1 173.5(5) . . . . ?
C9 C8 C16 S1 -4.5(10) . . . . ?
C8 C16 C17 C18 174.5(8) . . . . ?
S1 C16 C17 C18 -1.4(11) . . . . ?
C16 C17 C18 C19 1.8(13) . . . . ?
C17 C18 C19 N4 177.9(9) . . . . ?
C17 C18 C19 S1 -1.3(11) . . . . ?
C25 C20 C21 C22 -3.4(16) . . . . ?
N4 C20 C21 C22 179.2(10) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 2.3(19) . . . . ?
C22 C23 C24 C25 -3.1(16) . . . . ?
C21 C20 C25 C24 2.7(14) . . . . ?
N4 C20 C25 C24 179.9(8) . . . . ?
C23 C24 C25 C20 0.6(15) . . . . ?
C31 C26 C27 C28 4.5(15) . . . . ?
N4 C26 C27 C28 179.8(10) . . . . ?
C26 C27 C28 C29 -2.5(18) . . . . ?
C27 C28 C29 C30 0.7(18) . . . . ?
C28 C29 C30 C31 -0.9(16) . . . . ?
C27 C26 C31 C30 -4.6(13) . . . . ?
N4 C26 C31 C30 180.0(7) . . . . ?
C29 C30 C31 C26 2.9(14) . . . . ?
N5 C32 C33 C34 -1.7(11) . . . . ?
C32 C33 C34 C35 1.1(11) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C34 C35 C36 N5 0.9(10) . . . . ?
C34 C35 C36 C37 -178.0(6) . . . . ?
N5 C36 C37 N6 -3.9(8) . . . . ?
C35 C36 C37 N6 175.1(6) . . . . ?
N5 C36 C37 C38 179.0(6) . . . . ?
C35 C36 C37 C38 -2.0(10) . . . . ?
N6 C37 C38 C39 -0.5(9) . . . . ?
C36 C37 C38 C39 176.4(6) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C37 C38 C39 C47 -177.3(6) . . . . ?
C38 C39 C40 C41 1.6(9) . . . . ?
C47 C39 C40 C41 178.4(6) . . . . ?
C39 C40 C41 N6 -1.7(9) . . . . ?
C39 C40 C41 C42 179.9(6) . . . . ?
N6 C41 C42 N7 2.8(8) . . . . ?
C40 C41 C42 N7 -178.7(6) . . . . ?
N6 C41 C42 C43 -177.7(6) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
N7 C42 C43 C44 -0.8(11) . . . . ?
C41 C42 C43 C44 179.7(6) . . . . ?
C42 C43 C44 C45 1.6(11) . . . . ?
C43 C44 C45 C46 -2.1(12) . . . . ?
C44 C45 C46 N7 2.1(12) . . . . ?
C38 C39 C47 C48 -168.5(7) . . . . ?
C40 C39 C47 C48 14.8(11) . . . . ?
C38 C39 C47 S2 8.5(9) . . . . ?
C40 C39 C47 S2 -168.2(5) . . . . ?
C39 C47 C48 C49 176.2(7) . . . . ?
S2 C47 C48 C49 -1.0(8) . . . . ?
C47 C48 C49 C50 1.1(10) . . . . ?
C48 C49 C50 N8 178.0(7) . . . . ?
C48 C49 C50 S2 -0.7(9) . . . . ?
C56 C51 C52 C53 2.0(16) . . . . ?
N8 C51 C52 C53 179.8(9) . . . . ?
C51 C52 C53 C54 -0.2(18) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C52 C51 C56 C55 -1.8(15) . . . . ?
N8 C51 C56 C55 -179.6(9) . . . . ?
C54 C55 C56 C51 -0.2(17) . . . . ?
C62 C57 C58 C59 1.6(14) . . . . ?
N8 C57 C58 C59 -179.0(8) . . . . ?
C57 C58 C59 C60 1.2(16) . . . . ?
C58 C59 C60 C61 -3.9(19) . . . . ?
C59 C60 C61 C62 3.7(18) . . . . ?
C60 C61 C62 C57 -0.9(16) . . . . ?
C58 C57 C62 C61 -1.7(14) . . . . ?
N8 C57 C62 C61 178.9(9) . . . . ?
C4 C5 N1 C1 0.7(9) . . . . ?
C6 C5 N1 C1 179.0(6) . . . . ?
C4 C5 N1 Zn1 177.3(5) . . . . ?
C6 C5 N1 Zn1 -4.4(7) . . . . ?
C2 C1 N1 C5 -0.5(10) . . . . ?
C2 C1 N1 Zn1 -176.9(5) . . . . ?
C9 C10 N2 C6 -0.9(9) . . . . ?
C11 C10 N2 C6 178.7(5) . . . . ?
C9 C10 N2 Zn1 176.8(5) . . . . ?
C11 C10 N2 Zn1 -3.6(7) . . . . ?
C7 C6 N2 C10 0.3(9) . . . . ?
C5 C6 N2 C10 -177.8(5) . . . . ?
C7 C6 N2 Zn1 -177.4(5) . . . . ?
C5 C6 N2 Zn1 4.5(7) . . . . ?
C14 C15 N3 C11 -1.5(11) . . . . ?
C14 C15 N3 Zn1 175.9(6) . . . . ?
C12 C11 N3 C15 2.5(10) . . . . ?
C10 C11 N3 C15 -178.2(6) . . . . ?
C12 C11 N3 Zn1 -175.2(5) . . . . ?
C10 C11 N3 Zn1 4.1(7) . . . . ?
C18 C19 N4 C20 -30.8(14) . . . . ?
S1 C19 N4 C20 148.3(7) . . . . ?
C18 C19 N4 C26 145.4(9) . . . . ?
S1 C19 N4 C26 -35.4(11) . . . . ?
C25 C20 N4 C19 135.2(9) . . . . ?
C21 C20 N4 C19 -47.7(13) . . . . ?
C25 C20 N4 C26 -41.1(12) . . . . ?
C21 C20 N4 C26 136.0(9) . . . . ?
C31 C26 N4 C19 -55.4(11) . . . . ?
C27 C26 N4 C19 129.3(9) . . . . ?
C31 C26 N4 C20 121.0(9) . . . . ?
C27 C26 N4 C20 -54.3(12) . . . . ?
C35 C36 N5 C32 -1.4(9) . . . . ?
C37 C36 N5 C32 177.6(6) . . . . ?
C35 C36 N5 Zn2 -177.2(5) . . . . ?
C37 C36 N5 Zn2 1.8(7) . . . . ?
C33 C32 N5 C36 1.9(10) . . . . ?
C33 C32 N5 Zn2 177.2(5) . . . . ?
C40 C41 N6 C37 0.7(9) . . . . ?
C42 C41 N6 C37 179.3(5) . . . . ?
C40 C41 N6 Zn2 179.7(5) . . . . ?
C42 C41 N6 Zn2 -1.8(7) . . . . ?
C38 C37 N6 C41 0.4(9) . . . . ?
C36 C37 N6 C41 -176.8(5) . . . . ?
C38 C37 N6 Zn2 -178.5(4) . . . . ?
C36 C37 N6 Zn2 4.2(7) . . . . ?
C43 C42 N7 C46 0.6(10) . . . . ?
C41 C42 N7 C46 -179.9(6) . . . . ?
C43 C42 N7 Zn2 178.0(5) . . . . ?
C41 C42 N7 Zn2 -2.6(7) . . . . ?
C45 C46 N7 C42 -1.3(11) . . . . ?
C45 C46 N7 Zn2 -178.4(6) . . . . ?
C49 C50 N8 C51 148.7(8) . . . . ?
S2 C50 N8 C51 -32.7(10) . . . . ?
C49 C50 N8 C57 -27.3(13) . . . . ?
S2 C50 N8 C57 151.2(6) . . . . ?
C56 C51 N8 C50 114.2(9) . . . . ?
C52 C51 N8 C50 -63.6(11) . . . . ?
C56 C51 N8 C57 -69.6(11) . . . . ?
C52 C51 N8 C57 112.5(10) . . . . ?
C62 C57 N8 C50 -35.1(12) . . . . ?
C58 C57 N8 C50 145.5(8) . . . . ?
C62 C57 N8 C51 148.8(8) . . . . ?
C58 C57 N8 C51 -30.6(11) . . . . ?
N4 C19 S1 C16 -178.8(7) . . . . ?
C18 C19 S1 C16 0.4(7) . . . . ?
C17 C16 S1 C19 0.6(7) . . . . ?
C8 C16 S1 C19 -175.6(7) . . . . ?
C48 C47 S2 C50 0.5(6) . . . . ?
C39 C47 S2 C50 -177.0(6) . . . . ?
C49 C50 S2 C47 0.1(6) . . . . ?
N8 C50 S2 C47 -178.7(6) . . . . ?
C10 N2 Zn1 N3 4.3(4) . . . . ?
C6 N2 Zn1 N3 -178.0(5) . . . . ?
C10 N2 Zn1 N1 177.1(5) . . . . ?
C6 N2 Zn1 N1 -5.2(4) . . . . ?
C10 N2 Zn1 I1 -92.2(5) . . . . ?
C6 N2 Zn1 I1 85.5(4) . . . . ?
C10 N2 Zn1 I2 91.0(5) . . . . ?
C6 N2 Zn1 I2 -91.3(5) . . . . ?
C15 N3 Zn1 N2 178.1(6) . . . . ?
C11 N3 Zn1 N2 -4.4(4) . . . . ?
C15 N3 Zn1 N1 165.0(5) . . . . ?
C11 N3 Zn1 N1 -17.6(7) . . . . ?
C15 N3 Zn1 I1 -70.8(6) . . . . ?
C11 N3 Zn1 I1 106.7(4) . . . . ?
C15 N3 Zn1 I2 43.3(6) . . . . ?
C11 N3 Zn1 I2 -139.2(4) . . . . ?
C5 N1 Zn1 N2 5.1(4) . . . . ?
C1 N1 Zn1 N2 -178.5(6) . . . . ?
C5 N1 Zn1 N3 18.2(7) . . . . ?
C1 N1 Zn1 N3 -165.3(5) . . . . ?
C5 N1 Zn1 I1 -107.2(4) . . . . ?
C1 N1 Zn1 I1 69.2(5) . . . . ?
C5 N1 Zn1 I2 139.9(4) . . . . ?
C1 N1 Zn1 I2 -43.6(5) . . . . ?
C41 N6 Zn2 N7 0.4(5) . . . . ?
C37 N6 Zn2 N7 179.4(5) . . . . ?
C41 N6 Zn2 N5 178.6(5) . . . . ?
C37 N6 Zn2 N5 -2.5(4) . . . . ?
C41 N6 Zn2 I3 90.2(5) . . . . ?
C37 N6 Zn2 I3 -90.8(4) . . . . ?
C41 N6 Zn2 I4 -88.7(5) . . . . ?
C37 N6 Zn2 I4 90.3(4) . . . . ?
C42 N7 Zn2 N6 1.3(5) . . . . ?
C46 N7 Zn2 N6 178.4(6) . . . . ?
C42 N7 Zn2 N5 -2.1(8) . . . . ?
C46 N7 Zn2 N5 175.0(5) . . . . ?
C42 N7 Zn2 I3 -121.3(5) . . . . ?
C46 N7 Zn2 I3 55.8(6) . . . . ?
C42 N7 Zn2 I4 121.2(5) . . . . ?
C46 N7 Zn2 I4 -61.7(6) . . . . ?
C36 N5 Zn2 N6 0.2(4) . . . . ?
C32 N5 Zn2 N6 -175.2(6) . . . . ?
C36 N5 Zn2 N7 3.6(7) . . . . ?
C32 N5 Zn2 N7 -171.8(5) . . . . ?
C36 N5 Zn2 I3 123.2(4) . . . . ?
C32 N5 Zn2 I3 -52.2(5) . . . . ?
C36 N5 Zn2 I4 -119.0(4) . . . . ?
C32 N5 Zn2 I4 65.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 S1 0.93 2.74 3.133(7) 106.3 .
C38 H38 S2 0.93 2.67 3.084(7) 107.4 .
C34 H34 I1 0.93 2.97 3.826(8) 154.1 2_567
C43 H43 I1 0.93 3.04 3.903(8) 154.6 2_667
C48 H48 I1 0.93 3.03 3.957(7) 174.3 2_667

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.155
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_database_code_depnum_ccdc_archive 'CCDC 1016305'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LZnSCN2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H22 N6 S3 Zn, C2 H3 N'
_chemical_formula_sum            'C35 H25 N7 S3 Zn'
_chemical_formula_weight         702.15

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.489(5)
_cell_length_b                   12.260(5)
_cell_length_c                   12.884(5)
_cell_angle_alpha                86.754(5)
_cell_angle_beta                 66.599(5)
_cell_angle_gamma                84.488(5)
_cell_volume                     1657.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4425
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.41

_exptl_crystal_description       rhombus
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             718
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            11907
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5777
_reflns_number_gt                4503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0800P)²+0.0800P] where P=(Fo²+2Fc²)/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         5777
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
C1 C 0.3468(3) 0.9157(3) 0.7931(3) 0.0708(9) Uani 1 1 d . . .
H1 H 0.3212 0.8455 0.7962 0.085 Uiso 1 1 calc R . .
C2 C 0.3747(3) 0.9787(4) 0.6951(3) 0.0825(10) Uani 1 1 d . . .
H2 H 0.3668 0.9513 0.6326 0.099 Uiso 1 1 calc R . .
C3 C 0.4133(3) 1.0801(4) 0.6904(4) 0.0838(11) Uani 1 1 d . . .
H3 H 0.4320 1.1223 0.6242 0.101 Uiso 1 1 calc R . .
C4 C 0.4254(3) 1.1217(3) 0.7819(4) 0.0836(11) Uani 1 1 d . . .
H4 H 0.4537 1.1911 0.7774 0.100 Uiso 1 1 calc R . .
C5 C 0.3951(3) 1.0598(3) 0.8812(3) 0.0683(8) Uani 1 1 d . . .
H5 H 0.4008 1.0880 0.9444 0.082 Uiso 1 1 calc R . .
C6 C 0.3568(2) 0.9567(2) 0.8855(2) 0.0547(7) Uani 1 1 d . . .
C7 C 0.1030(3) 0.9261(3) 1.0875(3) 0.0706(9) Uani 1 1 d . . .
H7 H 0.0920 0.9073 1.0232 0.085 Uiso 1 1 calc R . .
C8 C -0.0009(3) 0.9581(3) 1.1825(4) 0.0909(12) Uani 1 1 d . . .
H8 H -0.0819 0.9606 1.1821 0.109 Uiso 1 1 calc R . .
C9 C 0.0130(4) 0.9862(3) 1.2772(4) 0.0941(13) Uani 1 1 d . . .
H9 H -0.0579 1.0080 1.3412 0.113 Uiso 1 1 calc R . .
C10 C 0.1324(4) 0.9820(4) 1.2776(3) 0.0975(13) Uani 1 1 d . . .
H10 H 0.1425 1.0012 1.3421 0.117 Uiso 1 1 calc R . .
C11 C 0.2392(3) 0.9491(3) 1.1813(3) 0.0795(10) Uani 1 1 d . . .
H11 H 0.3202 0.9459 1.1817 0.095 Uiso 1 1 calc R . .
C12 C 0.2233(3) 0.9218(2) 1.0869(2) 0.0546(7) Uani 1 1 d . . .
C13 C 0.4138(2) 0.8024(2) 0.9873(2) 0.0521(7) Uani 1 1 d . . .
C14 C 0.3997(3) 0.7211(3) 1.0663(2) 0.0622(8) Uani 1 1 d . . .
H14 H 0.3261 0.7149 1.1313 0.075 Uiso 1 1 calc R . .
C15 C 0.5073(3) 0.6479(2) 1.0395(2) 0.0587(8) Uani 1 1 d . . .
H15 H 0.5121 0.5883 1.0860 0.070 Uiso 1 1 calc R . .
C16 C 0.6054(2) 0.6702(2) 0.9396(2) 0.0481(6) Uani 1 1 d . . .
C17 C 0.7277(2) 0.6108(2) 0.8849(2) 0.0443(6) Uani 1 1 d . . .
C18 C 0.8110(2) 0.6348(2) 0.7740(2) 0.0476(6) Uani 1 1 d . . .
H18 H 0.7874 0.6904 0.7323 0.057 Uiso 1 1 calc R . .
C19 C 0.9276(2) 0.5764(2) 0.7266(2) 0.0441(6) Uani 1 1 d . . .
C20 C 1.0219(2) 0.5930(2) 0.6082(2) 0.0481(6) Uani 1 1 d . . .
C21 C 1.0052(3) 0.6742(3) 0.5357(2) 0.0624(8) Uani 1 1 d . . .
H21 H 0.9340 0.7242 0.5598 0.075 Uiso 1 1 calc R . .
C22 C 1.0963(3) 0.6800(3) 0.4261(3) 0.0764(10) Uani 1 1 d . . .
H22 H 1.0874 0.7342 0.3757 0.092 Uiso 1 1 calc R . .
C23 C 1.2003(3) 0.6042(3) 0.3930(3) 0.0768(10) Uani 1 1 d . . .
H23 H 1.2616 0.6055 0.3195 0.092 Uiso 1 1 calc R . .
C24 C 1.2116(3) 0.5271(3) 0.4702(3) 0.0671(9) Uani 1 1 d . . .
H24 H 1.2824 0.4766 0.4479 0.081 Uiso 1 1 calc R . .
C25 C 0.7697(2) 0.5256(2) 0.9429(2) 0.0473(6) Uani 1 1 d . . .
H25 H 0.7172 0.5062 1.0164 0.057 Uiso 1 1 calc R . .
C26 C 0.8874(2) 0.4712(2) 0.8919(2) 0.0423(6) Uani 1 1 d . . .
C27 C 0.9443(2) 0.3846(2) 0.9471(2) 0.0453(6) Uani 1 1 d . . .
C28 C 0.8852(3) 0.3497(2) 1.0585(2) 0.0570(7) Uani 1 1 d . . .
H28 H 0.8029 0.3774 1.1024 0.068 Uiso 1 1 calc R . .
C29 C 0.9491(3) 0.2737(3) 1.1039(3) 0.0648(8) Uani 1 1 d . . .
H29 H 0.9109 0.2502 1.1789 0.078 Uiso 1 1 calc R . .
C30 C 1.0703(3) 0.2333(3) 1.0367(3) 0.0654(8) Uani 1 1 d . . .
H30 H 1.1160 0.1824 1.0653 0.079 Uiso 1 1 calc R . .
C31 C 1.1215(3) 0.2696(3) 0.9276(3) 0.0646(8) Uani 1 1 d . . .
H31 H 1.2030 0.2414 0.8821 0.078 Uiso 1 1 calc R . .
C32 C 1.3709(3) 0.5063(2) 0.7302(2) 0.0531(7) Uani 1 1 d . . .
C33 C 1.2286(3) 0.2167(2) 0.5490(3) 0.0560(7) Uani 1 1 d . . .
C34 C 0.5439(4) 0.3273(3) 0.5186(4) 0.0956(12) Uani 1 1 d . . .
H34A H 0.5310 0.3114 0.5961 0.143 Uiso 1 1 calc R . .
H34B H 0.4751 0.3024 0.5042 0.143 Uiso 1 1 calc R . .
H34C H 0.5467 0.4049 0.5044 0.143 Uiso 1 1 calc R . .
C35 C 0.6690(6) 0.2688(4) 0.4411(4) 0.1084(14) Uani 1 1 d . . .
N1 N 0.3302(2) 0.8904(2) 0.9866(2) 0.0621(7) Uani 1 1 d . . .
N2 N 1.1246(2) 0.5214(2) 0.57698(19) 0.0547(6) Uani 1 1 d . . .
N3 N 0.96555(18) 0.49574(17) 0.78445(17) 0.0440(5) Uani 1 1 d . . .
N4 N 1.0616(2) 0.34372(18) 0.88156(19) 0.0522(6) Uani 1 1 d . . .
N5 N 1.2948(2) 0.4617(2) 0.7178(2) 0.0655(7) Uani 1 1 d . . .
N6 N 1.1854(2) 0.2758(2) 0.6229(2) 0.0663(7) Uani 1 1 d . . .
N7 N 0.7645(4) 0.2233(4) 0.3902(4) 0.1354(18) Uani 1 1 d . . .
S1 S 0.56220(6) 0.78765(6) 0.87653(6) 0.05021(19) Uani 1 1 d . . .
S2 S 1.47529(8) 0.57233(8) 0.75032(8) 0.0748(3) Uani 1 1 d . . .
S3 S 1.28932(11) 0.13374(10) 0.44509(9) 0.0987(4) Uani 1 1 d . . .
Zn1 Zn 1.14079(3) 0.40983(3) 0.70975(2) 0.05013(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.368(4) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.435(4) . ?
C7 C8 1.371(5) . ?
C7 C12 1.375(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.426(3) . ?
C13 C14 1.356(4) . ?
C13 N1 1.377(3) . ?
C13 S1 1.737(3) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.441(4) . ?
C16 S1 1.741(3) . ?
C17 C18 1.401(4) . ?
C17 C25 1.409(4) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 N3 1.347(3) . ?
C19 C20 1.495(4) . ?
C20 N2 1.338(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.344(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(4) . ?
C25 H25 0.9300 . ?
C26 N3 1.353(3) . ?
C26 C27 1.487(4) . ?
C27 N4 1.340(3) . ?
C27 C28 1.384(4) . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.339(4) . ?
C31 H31 0.9300 . ?
C32 N5 1.141(4) . ?
C32 S2 1.618(3) . ?
C33 N6 1.146(4) . ?
C33 S3 1.609(3) . ?
C34 C35 1.523(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N7 1.140(6) . ?
N2 Zn1 2.184(2) . ?
N3 Zn1 2.063(2) . ?
N4 Zn1 2.173(2) . ?
N5 Zn1 1.979(3) . ?
N6 Zn1 1.950(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.0(3) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 N1 120.0(3) . . ?
C5 C6 N1 119.7(3) . . ?
C8 C7 C12 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 N1 120.8(3) . . ?
C7 C12 N1 119.3(3) . . ?
C14 C13 N1 129.2(2) . . ?
C14 C13 S1 111.3(2) . . ?
N1 C13 S1 119.4(2) . . ?
C13 C14 C15 112.7(2) . . ?
C13 C14 H14 123.6 . . ?
C15 C14 H14 123.6 . . ?
C16 C15 C14 114.9(3) . . ?
C16 C15 H15 122.6 . . ?
C14 C15 H15 122.6 . . ?
C15 C16 C17 129.7(3) . . ?
C15 C16 S1 109.5(2) . . ?
C17 C16 S1 120.8(2) . . ?
C18 C17 C25 116.7(2) . . ?
C18 C17 C16 122.7(2) . . ?
C25 C17 C16 120.5(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N3 C19 C18 121.7(2) . . ?
N3 C19 C20 113.7(2) . . ?
C18 C19 C20 124.6(2) . . ?
N2 C20 C21 122.0(2) . . ?
N2 C20 C19 114.5(2) . . ?
C21 C20 C19 123.5(2) . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N2 C24 C23 122.7(3) . . ?
N2 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C26 C25 C17 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C17 C25 H25 119.8 . . ?
N3 C26 C25 121.5(2) . . ?
N3 C26 C27 113.4(2) . . ?
C25 C26 C27 125.0(2) . . ?
N4 C27 C28 121.2(2) . . ?
N4 C27 C26 114.8(2) . . ?
C28 C27 C26 124.0(2) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N4 C31 C30 123.9(3) . . ?
N4 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
N5 C32 S2 178.2(3) . . ?
N6 C33 S3 179.9(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C34 174.8(6) . . ?
C13 N1 C12 121.0(2) . . ?
C13 N1 C6 119.4(2) . . ?
C12 N1 C6 119.5(2) . . ?
C20 N2 C24 118.5(3) . . ?
C20 N2 Zn1 115.94(17) . . ?
C24 N2 Zn1 125.4(2) . . ?
C19 N3 C26 119.4(2) . . ?
C19 N3 Zn1 120.39(16) . . ?
C26 N3 Zn1 120.26(17) . . ?
C31 N4 C27 118.1(2) . . ?
C31 N4 Zn1 125.71(19) . . ?
C27 N4 Zn1 116.18(17) . . ?
C32 N5 Zn1 168.9(3) . . ?
C33 N6 Zn1 161.3(3) . . ?
C13 S1 C16 91.50(13) . . ?
N6 Zn1 N5 109.95(11) . . ?
N6 Zn1 N3 129.05(10) . . ?
N5 Zn1 N3 120.99(10) . . ?
N6 Zn1 N4 100.98(10) . . ?
N5 Zn1 N4 96.63(10) . . ?
N3 Zn1 N4 75.24(8) . . ?
N6 Zn1 N2 97.09(10) . . ?
N5 Zn1 N2 99.00(10) . . ?
N3 Zn1 N2 75.16(8) . . ?
N4 Zn1 N2 150.39(8) . . ?

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 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 N1 -178.8(3) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 N1 177.5(3) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C10 C11 C12 N1 178.5(3) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C8 C7 C12 N1 -178.8(3) . . . . ?
N1 C13 C14 C15 -177.8(3) . . . . ?
S1 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 -178.0(3) . . . . ?
C14 C15 C16 S1 0.2(4) . . . . ?
C15 C16 C17 C18 169.9(3) . . . . ?
S1 C16 C17 C18 -8.2(4) . . . . ?
C15 C16 C17 C25 -11.2(5) . . . . ?
S1 C16 C17 C25 170.7(2) . . . . ?
C25 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 178.9(2) . . . . ?
C17 C18 C19 N3 -0.4(4) . . . . ?
C17 C18 C19 C20 178.1(2) . . . . ?
N3 C19 C20 N2 3.6(3) . . . . ?
C18 C19 C20 N2 -174.9(3) . . . . ?
N3 C19 C20 C21 -177.0(3) . . . . ?
C18 C19 C20 C21 4.4(4) . . . . ?
N2 C20 C21 C22 1.6(5) . . . . ?
C19 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C22 C23 C24 N2 0.8(6) . . . . ?
C18 C17 C25 C26 0.8(4) . . . . ?
C16 C17 C25 C26 -178.2(2) . . . . ?
C17 C25 C26 N3 -1.2(4) . . . . ?
C17 C25 C26 C27 176.4(2) . . . . ?
N3 C26 C27 N4 -1.2(3) . . . . ?
C25 C26 C27 N4 -179.0(2) . . . . ?
N3 C26 C27 C28 176.6(2) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
N4 C27 C28 C29 1.6(4) . . . . ?
C26 C27 C28 C29 -176.0(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 N4 0.8(5) . . . . ?
C14 C13 N1 C12 15.0(5) . . . . ?
S1 C13 N1 C12 -163.4(2) . . . . ?
C14 C13 N1 C6 -169.9(3) . . . . ?
S1 C13 N1 C6 11.6(4) . . . . ?
C11 C12 N1 C13 58.5(4) . . . . ?
C7 C12 N1 C13 -122.5(3) . . . . ?
C11 C12 N1 C6 -116.5(4) . . . . ?
C7 C12 N1 C6 62.4(4) . . . . ?
C1 C6 N1 C13 70.9(4) . . . . ?
C5 C6 N1 C13 -107.5(3) . . . . ?
C1 C6 N1 C12 -114.0(3) . . . . ?
C5 C6 N1 C12 67.6(4) . . . . ?
C21 C20 N2 C24 -2.3(4) . . . . ?
C19 C20 N2 C24 177.1(3) . . . . ?
C21 C20 N2 Zn1 174.3(2) . . . . ?
C19 C20 N2 Zn1 -6.3(3) . . . . ?
C23 C24 N2 C20 1.1(5) . . . . ?
C23 C24 N2 Zn1 -175.2(3) . . . . ?
C18 C19 N3 C26 0.0(4) . . . . ?
C20 C19 N3 C26 -178.6(2) . . . . ?
C18 C19 N3 Zn1 179.7(2) . . . . ?
C20 C19 N3 Zn1 1.1(3) . . . . ?
C25 C26 N3 C19 0.8(4) . . . . ?
C27 C26 N3 C19 -177.0(2) . . . . ?
C25 C26 N3 Zn1 -178.89(19) . . . . ?
C27 C26 N3 Zn1 3.3(3) . . . . ?
C30 C31 N4 C27 0.1(5) . . . . ?
C30 C31 N4 Zn1 177.5(2) . . . . ?
C28 C27 N4 C31 -1.4(4) . . . . ?
C26 C27 N4 C31 176.5(2) . . . . ?
C28 C27 N4 Zn1 -179.0(2) . . . . ?
C26 C27 N4 Zn1 -1.2(3) . . . . ?
S2 C32 N5 Zn1 11(10) . . . . ?
S3 C33 N6 Zn1 -38(100) . . . . ?
C14 C13 S1 C16 -0.5(2) . . . . ?
N1 C13 S1 C16 178.2(2) . . . . ?
C15 C16 S1 C13 0.1(2) . . . . ?
C17 C16 S1 C13 178.6(2) . . . . ?
C33 N6 Zn1 N5 -66.5(8) . . . . ?
C33 N6 Zn1 N3 112.4(8) . . . . ?
C33 N6 Zn1 N4 -167.8(8) . . . . ?
C33 N6 Zn1 N2 35.8(8) . . . . ?
C32 N5 Zn1 N6 172.3(13) . . . . ?
C32 N5 Zn1 N3 -6.7(14) . . . . ?
C32 N5 Zn1 N4 -83.5(13) . . . . ?
C32 N5 Zn1 N2 71.3(13) . . . . ?
C19 N3 Zn1 N6 -90.4(2) . . . . ?
C26 N3 Zn1 N6 89.3(2) . . . . ?
C19 N3 Zn1 N5 88.4(2) . . . . ?
C26 N3 Zn1 N5 -91.9(2) . . . . ?
C19 N3 Zn1 N4 177.3(2) . . . . ?
C26 N3 Zn1 N4 -2.97(19) . . . . ?
C19 N3 Zn1 N2 -3.29(19) . . . . ?
C26 N3 Zn1 N2 176.4(2) . . . . ?
C31 N4 Zn1 N6 56.9(3) . . . . ?
C27 N4 Zn1 N6 -125.6(2) . . . . ?
C31 N4 Zn1 N5 -54.9(3) . . . . ?
C27 N4 Zn1 N5 122.5(2) . . . . ?
C31 N4 Zn1 N3 -175.3(3) . . . . ?
C27 N4 Zn1 N3 2.16(18) . . . . ?
C31 N4 Zn1 N2 -176.5(2) . . . . ?
C27 N4 Zn1 N2 0.9(3) . . . . ?
C20 N2 Zn1 N6 133.9(2) . . . . ?
C24 N2 Zn1 N6 -49.8(3) . . . . ?
C20 N2 Zn1 N5 -114.6(2) . . . . ?
C24 N2 Zn1 N5 61.8(3) . . . . ?
C20 N2 Zn1 N3 5.27(19) . . . . ?
C24 N2 Zn1 N3 -178.4(3) . . . . ?
C20 N2 Zn1 N4 6.5(3) . . . . ?
C24 N2 Zn1 N4 -177.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 S1 0.93 2.72 3.111(3) 106.1 .
C15 H15 S2 0.93 2.84 3.763(3) 172.2 2_767
C29 H29 N7 0.93 2.59 3.501(6) 166.2 1_556

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.048
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_database_code_depnum_ccdc_archive 'CCDC 1016306'
