 
data_so130x 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety            
 'C40 H24 Cl2 N8 Zn2, 3(C2 H2 Cl4)' 
_chemical_formula_sum 
 'C46 H30 Cl14 N8 Zn2' 
_chemical_formula_weight          1321.82 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P 21/c'
 
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                    19.1157(2) 
_cell_length_b                    12.9275(2) 
_cell_length_c                    21.8495(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.3958(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      5252.51(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     11329
_cell_measurement_theta_min       1.41
_cell_measurement_theta_max       27.88
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'purple'
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.672 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2640 
_exptl_absorpt_coefficient_mu     1.669 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.4342 
_exptl_absorpt_correction_T_max   0.7313 
_exptl_absorpt_process_details    'Blessing, 1995'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       110(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   'Nonius KappaCCD'
_diffrn_measurement_method        '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean  12.8
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             38848 
_diffrn_reflns_av_R_equivalents   0.0450 
_diffrn_reflns_av_sigmaI/netI     0.0583 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.48 
_diffrn_reflns_theta_max          27.86 
_reflns_number_total              12452 
_reflns_number_gt                 8437 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Collect, Nonius B.V.'
_computing_cell_refinement        'Denzo'
_computing_data_reduction         'Denzo & Scalepack'
_computing_structure_solution     'SIR-97'                       
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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. 

 The non-coordinated pyridyl group exhibits twofold rotational disorder.
 The three 1,1,2,2-tetrachloroethane molecules of the crystallization
 solvent are also partly disordered.
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            fullcycle 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1175P)²+5.3709P] 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          12452 
_refine_ls_number_parameters      666 
_refine_ls_number_restraints      84 
_refine_ls_R_factor_all           0.0988 
_refine_ls_R_factor_gt            0.0646 
_refine_ls_wR_factor_ref          0.1997 
_refine_ls_wR_factor_gt           0.1795 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.055 
_refine_ls_shift/su_max           0.026 
_refine_ls_shift/su_mean          0.002 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn1 Zn 0.35891(2) 0.19312(4) 0.34231(2) 0.01962(13) Uani 1 1 d . . . 
C1 C 0.4230(2) 0.1523(3) 0.48285(18) 0.0241(8) Uani 1 1 d . . . 
C2 C 0.4168(2) 0.0827(4) 0.5324(2) 0.0304(10) Uani 1 1 d . . . 
H2 H 0.4501 0.0755 0.5719 0.037 Uiso 1 1 calc R . . 
C3 C 0.3552(3) 0.0292(4) 0.5129(2) 0.0334(10) Uani 1 1 d . . . 
H3 H 0.3368 -0.0224 0.5359 0.040 Uiso 1 1 calc R . . 
C4 C 0.3223(2) 0.0657(3) 0.44974(19) 0.0252(9) Uani 1 1 d . . . 
C5 C 0.2550(2) 0.0354(3) 0.41332(19) 0.0243(9) Uani 1 1 d . . . 
C6 C 0.2237(2) 0.0698(3) 0.35218(19) 0.0231(8) Uani 1 1 d . . . 
C7 C 0.1498(2) 0.0526(3) 0.3204(2) 0.0270(9) Uani 1 1 d . . . 
H7 H 0.1150 0.0151 0.3362 0.032 Uiso 1 1 calc R . . 
C8 C 0.1392(2) 0.1000(3) 0.2639(2) 0.0278(9) Uani 1 1 d . . . 
H8 H 0.0957 0.1016 0.2323 0.033 Uiso 1 1 calc R . . 
C9 C 0.2066(2) 0.1477(3) 0.26050(18) 0.0225(8) Uani 1 1 d . . . 
C10 C 0.2174(2) 0.2082(3) 0.21026(19) 0.0228(8) Uani 1 1 d . . . 
C11 C 0.2801(2) 0.2656(3) 0.21012(19) 0.0232(8) Uani 1 1 d . . . 
C12 C 0.2957(2) 0.3126(3) 0.1548(2) 0.0279(9) Uani 1 1 d . . . 
H12 H 0.2662 0.3113 0.1134 0.034 Uiso 1 1 calc R . . 
C13 C 0.3608(2) 0.3588(4) 0.1738(2) 0.0288(9) Uani 1 1 d . . . 
H13 H 0.3860 0.3954 0.1479 0.035 Uiso 1 1 calc R . . 
C14 C 0.3848(2) 0.3422(3) 0.24090(19) 0.0239(8) Uani 1 1 d . . . 
C15 C 0.4479(2) 0.3829(3) 0.2799(2) 0.0251(9) Uani 1 1 d . . . 
C16 C 0.4718(2) 0.3645(3) 0.3447(2) 0.0252(9) Uani 1 1 d . . . 
C17 C 0.5310(3) 0.4159(4) 0.3859(2) 0.0359(11) Uani 1 1 d . . . 
H17 H 0.5596 0.4695 0.3745 0.043 Uiso 1 1 calc R . . 
C18 C 0.5386(3) 0.3738(4) 0.4441(2) 0.0373(11) Uani 1 1 d . . . 
H18 H 0.5732 0.3924 0.4811 0.045 Uiso 1 1 calc R . . 
C19 C 0.4839(2) 0.2954(3) 0.43874(19) 0.0256(9) Uani 1 1 d . . . 
C20 C 0.4763(2) 0.2286(3) 0.4870(2) 0.0244(8) Uani 1 1 d . A . 
N21 N 0.36623(19) 0.1376(3) 0.43228(16) 0.0239(7) Uani 1 1 d . . . 
N22 N 0.25746(18) 0.1290(3) 0.31510(15) 0.0209(7) Uani 1 1 d . . . 
N23 N 0.33520(18) 0.2824(3) 0.26122(16) 0.0216(7) Uani 1 1 d . . . 
N24 N 0.44318(18) 0.2930(3) 0.37784(16) 0.0220(7) Uani 1 1 d . . . 
C25 C 0.2093(2) -0.0333(3) 0.4428(2) 0.0263(9) Uani 1 1 d . . . 
C26 C 0.1888(3) -0.0042(4) 0.4972(2) 0.0353(11) Uani 1 1 d . . . 
H26 H 0.2074 0.0575 0.5184 0.042 Uiso 1 1 calc R . . 
C27 C 0.1417(3) -0.0645(4) 0.5205(2) 0.0333(10) Uani 1 1 d . . . 
H27 H 0.1277 -0.0423 0.5574 0.040 Uiso 1 1 calc R . . 
N28 N 0.11517(19) -0.1524(3) 0.49350(16) 0.0257(8) Uani 1 1 d . . . 
C29 C 0.1362(3) -0.1837(4) 0.4416(2) 0.0312(10) Uani 1 1 d . . . 
H29 H 0.1181 -0.2470 0.4222 0.037 Uiso 1 1 calc R . . 
C30 C 0.1830(3) -0.1265(3) 0.4158(2) 0.0310(10) Uani 1 1 d . . . 
H30 H 0.1973 -0.1510 0.3796 0.037 Uiso 1 1 calc R . . 
C31 C 0.1559(2) 0.2193(3) 0.15405(19) 0.0240(9) Uani 1 1 d . . . 
C32 C 0.1246(2) 0.1352(3) 0.1191(2) 0.0269(9) Uani 1 1 d . . . 
H32 H 0.1427 0.0676 0.1300 0.032 Uiso 1 1 calc R . . 
C33 C 0.0669(2) 0.1496(3) 0.0681(2) 0.0256(9) Uani 1 1 d . . . 
H33 H 0.0461 0.0912 0.0443 0.031 Uiso 1 1 calc R . . 
N34 N 0.03950(19) 0.2446(3) 0.05138(16) 0.0246(7) Uani 1 1 d . . . 
C35 C 0.0689(2) 0.3262(3) 0.0854(2) 0.0282(9) Uani 1 1 d . . . 
H35 H 0.0495 0.3929 0.0738 0.034 Uiso 1 1 calc R . . 
C36 C 0.1264(2) 0.3172(3) 0.1368(2) 0.0275(9) Uani 1 1 d . . . 
H36 H 0.1457 0.3768 0.1602 0.033 Uiso 1 1 calc R . . 
C37 C 0.4920(2) 0.4532(3) 0.2500(2) 0.0244(9) Uani 1 1 d . . . 
C38 C 0.4623(2) 0.5382(3) 0.2144(2) 0.0275(9) Uani 1 1 d . . . 
H38 H 0.4127 0.5537 0.2090 0.033 Uiso 1 1 calc R . . 
C39 C 0.5053(2) 0.5999(4) 0.18708(19) 0.0258(9) Uani 1 1 d . . . 
H39 H 0.4839 0.6570 0.1624 0.031 Uiso 1 1 calc R . . 
N40 N 0.57599(19) 0.5834(3) 0.19345(17) 0.0250(7) Uani 1 1 d . . . 
C41 C 0.6049(3) 0.5022(4) 0.2278(2) 0.0344(11) Uani 1 1 d . . . 
H41 H 0.6549 0.4895 0.2330 0.041 Uiso 1 1 calc R . . 
C42 C 0.5657(3) 0.4358(4) 0.2561(2) 0.0350(11) Uani 1 1 d . . . 
H42 H 0.5885 0.3785 0.2798 0.042 Uiso 1 1 calc R . . 
C43 C 0.5265(2) 0.2427(3) 0.5500(2) 0.0283(9) Uani 1 1 d U . . 
C44A C 0.5291(5) 0.3330(8) 0.5814(4) 0.0328(19) Uani 0.50 1 d PU A 1 
H44A H 0.4983 0.3888 0.5646 0.039 Uiso 0.50 1 calc PR A 1 
C45A C 0.5781(6) 0.3422(8) 0.6390(4) 0.040(2) Uani 0.50 1 d PU A 1 
H45A H 0.5769 0.4037 0.6626 0.048 Uiso 0.50 1 calc PR A 1 
N46A N 0.6270(5) 0.2697(8) 0.6637(4) 0.046(2) Uani 0.50 1 d PU A 1 
C47A C 0.6270(6) 0.1844(8) 0.6289(4) 0.037(2) Uani 0.50 1 d PU A 1 
H47A H 0.6616 0.1324 0.6448 0.044 Uiso 0.50 1 calc PR A 1 
C48A C 0.5805(5) 0.1672(7) 0.5719(4) 0.0278(17) Uani 0.50 1 d PU A 1 
H48A H 0.5841 0.1069 0.5480 0.033 Uiso 0.50 1 calc PR A 1 
C44B C 0.4948(6) 0.2775(8) 0.6017(4) 0.037(2) Uani 0.50 1 d PU A 2 
H44B H 0.4447 0.2905 0.5943 0.044 Uiso 0.50 1 calc PR A 2 
C45B C 0.5380(6) 0.2913(8) 0.6609(5) 0.043(2) Uani 0.50 1 d PU A 2 
H45B H 0.5171 0.3135 0.6941 0.052 Uiso 0.50 1 calc PR A 2 
N46B N 0.6099(5) 0.2739(7) 0.6728(4) 0.043(2) Uani 0.50 1 d PU A 2 
C47B C 0.6357(6) 0.2382(12) 0.6276(5) 0.055(3) Uani 0.50 1 d PU A 2 
H47B H 0.6857 0.2237 0.6360 0.066 Uiso 0.50 1 calc PR A 2 
C48B C 0.5939(6) 0.2192(10) 0.5659(4) 0.046(3) Uani 0.50 1 d PU A 2 
H48B H 0.6161 0.1885 0.5356 0.055 Uiso 0.50 1 calc PR A 2 
Zn2 Zn 0.04123(3) -0.23591(4) 0.52715(2) 0.02723(15) Uani 1 1 d . . . 
Cl1 Cl 0.00650(9) -0.13450(13) 0.59597(7) 0.0577(4) Uani 1 1 d . . . 
Cl2 Cl 0.08890(8) -0.38961(11) 0.55570(8) 0.0637(5) Uani 1 1 d . . . 
C51 C 0.2577(3) 0.4826(5) 0.4542(3) 0.0558(15) Uani 1 1 d . . . 
H51 H 0.2201 0.4727 0.4144 0.067 Uiso 1 1 calc R . . 
C52 C 0.2332(3) 0.4314(5) 0.5072(3) 0.0593(16) Uani 1 1 d . . . 
H52 H 0.1882 0.4678 0.5109 0.071 Uiso 1 1 calc R . . 
Cl3 Cl 0.33866(10) 0.42884(16) 0.44477(12) 0.0844(6) Uani 1 1 d . . . 
Cl4 Cl 0.26630(9) 0.61753(11) 0.47189(10) 0.0673(5) Uani 1 1 d . . . 
Cl5 Cl 0.20871(9) 0.29993(11) 0.48760(7) 0.0530(4) Uani 1 1 d . . . 
Cl6 Cl 0.29483(10) 0.44080(14) 0.58335(9) 0.0710(5) Uani 1 1 d . . . 
C57 C 0.0635(3) 0.3764(5) 0.3368(3) 0.0519(15) Uani 1 1 d . . . 
H57 H 0.0501 0.3156 0.3600 0.062 Uiso 1 1 calc R . . 
C58 C 0.0055(3) 0.3934(5) 0.2784(3) 0.0563(16) Uani 1 1 d . . . 
H58 H -0.0391 0.4146 0.2917 0.068 Uiso 1 1 calc R . . 
Cl7 Cl 0.14816(7) 0.35166(11) 0.31902(6) 0.0445(3) Uani 1 1 d . . . 
Cl8 Cl 0.07053(10) 0.49007(16) 0.38689(9) 0.0705(5) Uani 1 1 d . . . 
Cl9 Cl -0.01282(9) 0.27736(13) 0.23735(10) 0.0695(5) Uani 1 1 d . . . 
Cl10 Cl 0.02728(8) 0.49351(12) 0.23104(8) 0.0576(4) Uani 1 1 d . . . 
C63 C 0.2181(8) 0.7550(12) 0.1878(7) 0.145(5) Uiso 1 1 d . . . 
H63 H 0.1697 0.7356 0.1617 0.174 Uiso 1 1 calc R . . 
C64 C 0.2393(8) 0.6740(11) 0.2265(6) 0.136(4) Uiso 1 1 d . . . 
H64 H 0.2884 0.6926 0.2516 0.164 Uiso 1 1 calc R . . 
Cl11 Cl 0.27222(13) 0.76881(16) 0.13514(8) 0.0805(6) Uani 1 1 d . . . 
Cl12 Cl 0.20370(10) 0.86776(12) 0.22944(8) 0.0657(5) Uani 1 1 d . . . 
Cl13 Cl 0.24987(11) 0.55324(13) 0.19077(12) 0.0875(7) Uani 1 1 d . . . 
Cl14 Cl 0.18462(11) 0.65149(15) 0.28567(13) 0.0892(7) 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 
Zn1 N22 2.066(3) . ? 
Zn1 N21 2.067(3) . ? 
Zn1 N24 2.070(3) . ? 
Zn1 N23 2.075(3) . ? 
Zn1 N40 2.150(3) 2_645 ? 
C1 N21 1.371(5) . ? 
C1 C20 1.405(6) . ? 
C1 C2 1.434(6) . ? 
C2 C3 1.346(7) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.456(6) . ? 
C3 H3 0.9500 . ? 
C4 N21 1.365(5) . ? 
C4 C5 1.403(6) . ? 
C5 C6 1.404(6) . ? 
C5 C25 1.492(6) . ? 
C6 N22 1.378(5) . ? 
C6 C7 1.439(6) . ? 
C7 C8 1.351(6) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.446(6) . ? 
C8 H8 0.9500 . ? 
C9 N22 1.374(5) . ? 
C9 C10 1.402(6) . ? 
C10 C11 1.410(6) . ? 
C10 C31 1.497(6) . ? 
C11 N23 1.363(5) . ? 
C11 C12 1.444(6) . ? 
C12 C13 1.356(6) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.446(6) . ? 
C13 H13 0.9500 . ? 
C14 N23 1.375(5) . ? 
C14 C15 1.407(6) . ? 
C15 C16 1.404(6) . ? 
C15 C37 1.490(6) . ? 
C16 N24 1.364(5) . ? 
C16 C17 1.434(6) . ? 
C17 C18 1.360(7) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.440(6) . ? 
C18 H18 0.9500 . ? 
C19 N24 1.377(5) . ? 
C19 C20 1.397(6) . ? 
C20 C43 1.496(6) . ? 
C25 C30 1.382(6) . ? 
C25 C26 1.388(6) . ? 
C26 C27 1.374(6) . ? 
C26 H26 0.9500 . ? 
C27 N28 1.327(6) . ? 
C27 H27 0.9500 . ? 
N28 C29 1.350(6) . ? 
N28 Zn2 2.046(3) . ? 
C29 C30 1.379(6) . ? 
C29 H29 0.9500 . ? 
C30 H30 0.9500 . ? 
C31 C32 1.382(6) . ? 
C31 C36 1.402(6) . ? 
C32 C33 1.387(6) . ? 
C32 H32 0.9500 . ? 
C33 N34 1.352(6) . ? 
C33 H33 0.9500 . ? 
N34 C35 1.337(6) . ? 
N34 Zn2 2.040(4) 2 ? 
C35 C36 1.382(6) . ? 
C35 H35 0.9500 . ? 
C36 H36 0.9500 . ? 
C37 C38 1.389(6) . ? 
C37 C42 1.401(6) . ? 
C38 C39 1.376(6) . ? 
C38 H38 0.9500 . ? 
C39 N40 1.342(5) . ? 
C39 H39 0.9500 . ? 
N40 C41 1.334(6) . ? 
N40 Zn1 2.150(3) 2_655 ? 
C41 C42 1.377(6) . ? 
C41 H41 0.9500 . ? 
C42 H42 0.9500 . ? 
C43 C48B 1.291(12) . ? 
C43 C44A 1.349(11) . ? 
C43 C48A 1.421(10) . ? 
C43 C44B 1.472(11) . ? 
C44A C45A 1.388(13) . ? 
C44A H44A 0.9500 . ? 
C45A N46A 1.345(14) . ? 
C45A H45A 0.9500 . ? 
N46A C47A 1.339(14) . ? 
C47A C48A 1.370(13) . ? 
C47A H47A 0.9500 . ? 
C48A H48A 0.9500 . ? 
C44B C45B 1.375(14) . ? 
C44B H44B 0.9500 . ? 
C45B N46B 1.357(15) . ? 
C45B H45B 0.9500 . ? 
N46B C47B 1.288(16) . ? 
C47B C48B 1.420(15) . ? 
C47B H47B 0.9500 . ? 
C48B H48B 0.9500 . ? 
Zn2 N34 2.040(4) 2_545 ? 
Zn2 Cl1 2.2096(15) . ? 
Zn2 Cl2 2.2144(15) . ? 
C51 C52 1.499(9) . ? 
C51 Cl3 1.751(6) . ? 
C51 Cl4 1.786(6) . ? 
C51 H51 1.0000 . ? 
C52 Cl5 1.789(7) . ? 
C52 Cl6 1.806(7) . ? 
C52 H52 1.0000 . ? 
C57 C58 1.500(9) . ? 
C57 Cl7 1.779(6) . ? 
C57 Cl8 1.819(7) . ? 
C57 H57 1.0000 . ? 
C58 Cl9 1.741(7) . ? 
C58 Cl10 1.766(6) . ? 
C58 H58 1.0000 . ? 
C63 C64 1.349(17) . ? 
C63 Cl11 1.725(14) . ? 
C63 Cl12 1.773(15) . ? 
C63 H63 1.0000 . ? 
C64 Cl13 1.778(13) . ? 
C64 Cl14 1.864(13) . ? 
C64 H64 1.0000 . ? 
 
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 
N22 Zn1 N21 89.23(13) . . ? 
N22 Zn1 N24 162.81(13) . . ? 
N21 Zn1 N24 89.11(14) . . ? 
N22 Zn1 N23 88.43(13) . . ? 
N21 Zn1 N23 163.47(14) . . ? 
N24 Zn1 N23 88.31(14) . . ? 
N22 Zn1 N40 102.39(13) . 2_645 ? 
N21 Zn1 N40 101.50(14) . 2_645 ? 
N24 Zn1 N40 94.70(13) . 2_645 ? 
N23 Zn1 N40 94.98(13) . 2_645 ? 
N21 C1 C20 125.2(4) . . ? 
N21 C1 C2 109.4(4) . . ? 
C20 C1 C2 125.3(4) . . ? 
C3 C2 C1 107.6(4) . . ? 
C3 C2 H2 126.2 . . ? 
C1 C2 H2 126.2 . . ? 
C2 C3 C4 106.8(4) . . ? 
C2 C3 H3 126.6 . . ? 
C4 C3 H3 126.6 . . ? 
N21 C4 C5 125.1(4) . . ? 
N21 C4 C3 109.1(4) . . ? 
C5 C4 C3 125.8(4) . . ? 
C4 C5 C6 125.7(4) . . ? 
C4 C5 C25 118.3(4) . . ? 
C6 C5 C25 115.8(4) . . ? 
N22 C6 C5 125.5(4) . . ? 
N22 C6 C7 110.1(4) . . ? 
C5 C6 C7 124.3(4) . . ? 
C8 C7 C6 107.0(4) . . ? 
C8 C7 H7 126.5 . . ? 
C6 C7 H7 126.5 . . ? 
C7 C8 C9 107.1(4) . . ? 
C7 C8 H8 126.5 . . ? 
C9 C8 H8 126.5 . . ? 
N22 C9 C10 125.1(4) . . ? 
N22 C9 C8 109.8(4) . . ? 
C10 C9 C8 124.9(4) . . ? 
C9 C10 C11 125.1(4) . . ? 
C9 C10 C31 117.8(4) . . ? 
C11 C10 C31 117.0(4) . . ? 
N23 C11 C10 125.3(4) . . ? 
N23 C11 C12 110.4(4) . . ? 
C10 C11 C12 124.3(4) . . ? 
C13 C12 C11 106.4(4) . . ? 
C13 C12 H12 126.8 . . ? 
C11 C12 H12 126.8 . . ? 
C12 C13 C14 107.3(4) . . ? 
C12 C13 H13 126.4 . . ? 
C14 C13 H13 126.4 . . ? 
N23 C14 C15 125.0(4) . . ? 
N23 C14 C13 109.3(4) . . ? 
C15 C14 C13 125.7(4) . . ? 
C16 C15 C14 125.5(4) . . ? 
C16 C15 C37 117.4(4) . . ? 
C14 C15 C37 117.1(4) . . ? 
N24 C16 C15 124.9(4) . . ? 
N24 C16 C17 109.7(4) . . ? 
C15 C16 C17 125.4(4) . . ? 
C18 C17 C16 107.3(4) . . ? 
C18 C17 H17 126.3 . . ? 
C16 C17 H17 126.3 . . ? 
C17 C18 C19 106.7(4) . . ? 
C17 C18 H18 126.6 . . ? 
C19 C18 H18 126.6 . . ? 
N24 C19 C20 125.5(4) . . ? 
N24 C19 C18 109.3(4) . . ? 
C20 C19 C18 125.1(4) . . ? 
C19 C20 C1 125.9(4) . . ? 
C19 C20 C43 117.5(4) . . ? 
C1 C20 C43 116.6(4) . . ? 
C4 N21 C1 107.0(3) . . ? 
C4 N21 Zn1 126.3(3) . . ? 
C1 N21 Zn1 125.8(3) . . ? 
C9 N22 C6 105.9(3) . . ? 
C9 N22 Zn1 127.4(3) . . ? 
C6 N22 Zn1 126.1(3) . . ? 
C11 N23 C14 106.6(3) . . ? 
C11 N23 Zn1 125.9(3) . . ? 
C14 N23 Zn1 123.9(3) . . ? 
C16 N24 C19 106.9(3) . . ? 
C16 N24 Zn1 126.6(3) . . ? 
C19 N24 Zn1 126.4(3) . . ? 
C30 C25 C26 117.0(4) . . ? 
C30 C25 C5 121.7(4) . . ? 
C26 C25 C5 121.2(4) . . ? 
C27 C26 C25 120.2(4) . . ? 
C27 C26 H26 119.9 . . ? 
C25 C26 H26 119.9 . . ? 
N28 C27 C26 122.5(4) . . ? 
N28 C27 H27 118.8 . . ? 
C26 C27 H27 118.8 . . ? 
C27 N28 C29 118.2(4) . . ? 
C27 N28 Zn2 121.1(3) . . ? 
C29 N28 Zn2 120.6(3) . . ? 
N28 C29 C30 122.1(4) . . ? 
N28 C29 H29 119.0 . . ? 
C30 C29 H29 119.0 . . ? 
C29 C30 C25 119.9(4) . . ? 
C29 C30 H30 120.0 . . ? 
C25 C30 H30 120.0 . . ? 
C32 C31 C36 117.8(4) . . ? 
C32 C31 C10 122.4(4) . . ? 
C36 C31 C10 119.8(4) . . ? 
C31 C32 C33 120.0(4) . . ? 
C31 C32 H32 120.0 . . ? 
C33 C32 H32 120.0 . . ? 
N34 C33 C32 121.7(4) . . ? 
N34 C33 H33 119.2 . . ? 
C32 C33 H33 119.2 . . ? 
C35 N34 C33 118.7(4) . . ? 
C35 N34 Zn2 120.6(3) . 2 ? 
C33 N34 Zn2 120.7(3) . 2 ? 
N34 C35 C36 122.6(4) . . ? 
N34 C35 H35 118.7 . . ? 
C36 C35 H35 118.7 . . ? 
C35 C36 C31 119.2(4) . . ? 
C35 C36 H36 120.4 . . ? 
C31 C36 H36 120.4 . . ? 
C38 C37 C42 116.8(4) . . ? 
C38 C37 C15 121.9(4) . . ? 
C42 C37 C15 121.2(4) . . ? 
C39 C38 C37 119.6(4) . . ? 
C39 C38 H38 120.2 . . ? 
C37 C38 H38 120.2 . . ? 
N40 C39 C38 123.4(4) . . ? 
N40 C39 H39 118.3 . . ? 
C38 C39 H39 118.3 . . ? 
C41 N40 C39 117.3(4) . . ? 
C41 N40 Zn1 121.7(3) . 2_655 ? 
C39 N40 Zn1 120.7(3) . 2_655 ? 
N40 C41 C42 123.1(4) . . ? 
N40 C41 H41 118.5 . . ? 
C42 C41 H41 118.5 . . ? 
C41 C42 C37 119.8(4) . . ? 
C41 C42 H42 120.1 . . ? 
C37 C42 H42 120.1 . . ? 
C48B C43 C44A 98.6(6) . . ? 
C48B C43 C48A 31.3(6) . . ? 
C44A C43 C48A 118.9(6) . . ? 
C48B C43 C44B 115.4(7) . . ? 
C44A C43 C44B 46.9(4) . . ? 
C48A C43 C44B 110.2(5) . . ? 
C48B C43 C20 127.4(6) . . ? 
C44A C43 C20 121.0(5) . . ? 
C48A C43 C20 119.2(5) . . ? 
C44B C43 C20 116.9(5) . . ? 
C43 C44A C45A 118.3(9) . . ? 
C43 C44A H44A 120.9 . . ? 
C45A C44A H44A 120.9 . . ? 
N46A C45A C44A 124.2(10) . . ? 
N46A C45A H45A 117.9 . . ? 
C44A C45A H45A 117.9 . . ? 
C45A N46A C47A 116.0(8) . . ? 
N46A C47A C48A 124.3(9) . . ? 
N46A C47A H47A 117.9 . . ? 
C48A C47A H47A 117.9 . . ? 
C47A C48A C43 117.6(8) . . ? 
C47A C48A H48A 121.2 . . ? 
C43 C48A H48A 121.2 . . ? 
C45B C44B C43 119.9(9) . . ? 
C45B C44B H44B 120.1 . . ? 
C43 C44B H44B 120.1 . . ? 
N46B C45B C44B 121.3(10) . . ? 
N46B C45B H45B 119.3 . . ? 
C44B C45B H45B 119.4 . . ? 
C47B N46B C45B 117.6(9) . . ? 
N46B C47B C48B 124.1(10) . . ? 
N46B C47B H47B 118.0 . . ? 
C48B C47B H47B 117.9 . . ? 
C43 C48B C47B 121.4(10) . . ? 
C43 C48B H48B 119.3 . . ? 
C47B C48B H48B 119.3 . . ? 
N34 Zn2 N28 102.35(14) 2_545 . ? 
N34 Zn2 Cl1 110.96(11) 2_545 . ? 
N28 Zn2 Cl1 105.84(11) . . ? 
N34 Zn2 Cl2 107.93(11) 2_545 . ? 
N28 Zn2 Cl2 107.53(11) . . ? 
Cl1 Zn2 Cl2 120.64(7) . . ? 
C52 C51 Cl3 111.0(5) . . ? 
C52 C51 Cl4 107.1(5) . . ? 
Cl3 C51 Cl4 111.9(4) . . ? 
C52 C51 H51 108.9 . . ? 
Cl3 C51 H51 108.9 . . ? 
Cl4 C51 H51 108.9 . . ? 
C51 C52 Cl5 110.2(5) . . ? 
C51 C52 Cl6 115.3(5) . . ? 
Cl5 C52 Cl6 111.3(3) . . ? 
C51 C52 H52 106.5 . . ? 
Cl5 C52 H52 106.5 . . ? 
Cl6 C52 H52 106.5 . . ? 
C58 C57 Cl7 111.8(4) . . ? 
C58 C57 Cl8 109.3(4) . . ? 
Cl7 C57 Cl8 109.4(3) . . ? 
C58 C57 H57 108.8 . . ? 
Cl7 C57 H57 108.8 . . ? 
Cl8 C57 H57 108.8 . . ? 
C57 C58 Cl9 109.4(4) . . ? 
C57 C58 Cl10 112.2(4) . . ? 
Cl9 C58 Cl10 112.1(4) . . ? 
C57 C58 H58 107.6 . . ? 
Cl9 C58 H58 107.6 . . ? 
Cl10 C58 H58 107.6 . . ? 
C64 C63 Cl11 111.1(11) . . ? 
C64 C63 Cl12 112.1(11) . . ? 
Cl11 C63 Cl12 116.5(9) . . ? 
C64 C63 H63 105.4 . . ? 
Cl11 C63 H63 105.4 . . ? 
Cl12 C63 H63 105.4 . . ? 
C63 C64 Cl13 117.0(11) . . ? 
C63 C64 Cl14 114.9(11) . . ? 
Cl13 C64 Cl14 107.9(7) . . ? 
C63 C64 H64 105.3 . . ? 
Cl13 C64 H64 105.3 . . ? 
Cl14 C64 H64 105.3 . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.86 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.289 
_refine_diff_density_min   -1.096 
_refine_diff_density_rms    0.129 
