# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

 
data_Complex6 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C38 H30 N8 O4 S2 Zn' 
_chemical_formula_weight          792.19 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P21/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                    14.5214(4) 
_cell_length_b                    14.1478(5) 
_cell_length_c                    22.8454(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  128.618(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3667.1(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     4286 
_cell_measurement_theta_min       3.00 
_cell_measurement_theta_max       28.66 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.21 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.435 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1632 
_exptl_absorpt_coefficient_mu     0.836 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14078 
_diffrn_reflns_av_R_equivalents   0.0278 
_diffrn_reflns_av_sigmaI/netI     0.0439 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          3.06 
_diffrn_reflns_theta_max          25.25 
_reflns_number_total              6629 
_reflns_number_gt                 4765 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_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. 
; 
 
_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)+(0.0100P)²+2.0000P] 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          6629 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0732 
_refine_ls_R_factor_gt            0.0473 
_refine_ls_wR_factor_ref          0.0863 
_refine_ls_wR_factor_gt           0.0774 
_refine_ls_goodness_of_fit_ref    1.114 
_refine_ls_restrained_S_all       1.114 
_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 0.3331(3) 0.5034(2) 0.60405(17) 0.0505(8) Uani 1 1 d . . . 
H1 H 0.2801 0.5435 0.5644 0.061 Uiso 1 1 calc R . . 
C2 C 0.4907(3) 0.4455(2) 0.70243(18) 0.0554(9) Uani 1 1 d . . . 
H2 H 0.5691 0.4382 0.7446 0.067 Uiso 1 1 calc R . . 
C3 C 0.4053(3) 0.3817(2) 0.67785(19) 0.0590(9) Uani 1 1 d . . . 
H3 H 0.4130 0.3234 0.6993 0.071 Uiso 1 1 calc R . . 
C4 C 0.1886(3) 0.3742(3) 0.56751(18) 0.0639(9) Uani 1 1 d . . . 
H4A H 0.1950 0.3138 0.5503 0.077 Uiso 1 1 calc R . . 
H4B H 0.1345 0.4134 0.5238 0.077 Uiso 1 1 calc R . . 
C5 C 0.1387(3) 0.3586(2) 0.60924(19) 0.0634(9) Uani 1 1 d . . . 
H5A H 0.0647 0.3245 0.5771 0.076 Uiso 1 1 calc R . . 
H5B H 0.1931 0.3201 0.6533 0.076 Uiso 1 1 calc R . . 
C6 C 0.1184(3) 0.4511(2) 0.63271(18) 0.0574(9) Uani 1 1 d . . . 
H6A H 0.1925 0.4850 0.6651 0.069 Uiso 1 1 calc R . . 
H6B H 0.0643 0.4896 0.5886 0.069 Uiso 1 1 calc R . . 
C7 C -0.0526(3) 0.4294(2) 0.62948(19) 0.0523(8) Uani 1 1 d . . . 
C8 C -0.1000(3) 0.4218(2) 0.67098(19) 0.0501(8) Uani 1 1 d . . . 
C9 C -0.2200(3) 0.4179(2) 0.6322(2) 0.0653(10) Uani 1 1 d . . . 
H9 H -0.2712 0.4182 0.5801 0.078 Uiso 1 1 calc R . . 
C10 C -0.2648(3) 0.4134(2) 0.6716(3) 0.0732(11) Uani 1 1 d . . . 
H10 H -0.3459 0.4108 0.6454 0.088 Uiso 1 1 calc R . . 
C11 C -0.1916(4) 0.4127(3) 0.7471(3) 0.0765(11) Uani 1 1 d . . . 
H11 H -0.2234 0.4100 0.7719 0.092 Uiso 1 1 calc R . . 
C12 C -0.0682(3) 0.4160(2) 0.7896(2) 0.0600(9) Uani 1 1 d . . . 
C13 C -0.0225(3) 0.4202(2) 0.74951(18) 0.0469(7) Uani 1 1 d . . . 
C14 C 0.0113(4) 0.4143(3) 0.8677(2) 0.0822(12) Uani 1 1 d . . . 
H14 H -0.0177 0.4124 0.8942 0.099 Uiso 1 1 calc R . . 
C15 C 0.1296(4) 0.4153(3) 0.9061(2) 0.0927(14) Uani 1 1 d . . . 
H15 H 0.1806 0.4125 0.9581 0.111 Uiso 1 1 calc R . . 
C16 C 0.1749(3) 0.4207(3) 0.86696(19) 0.0705(10) Uani 1 1 d . . . 
H16 H 0.2560 0.4225 0.8932 0.085 Uiso 1 1 calc R . . 
C17 C 0.1002(3) 0.4233(2) 0.79039(17) 0.0477(7) Uani 1 1 d . . . 
C18 C 0.1494(3) 0.4321(2) 0.75039(18) 0.0506(8) Uani 1 1 d . . . 
C19 C 0.5004(3) 0.8297(2) 0.62719(17) 0.0539(8) Uani 1 1 d . . . 
H19 H 0.5669 0.8273 0.6298 0.065 Uiso 1 1 calc R . . 
C20 C 0.3622(3) 0.7907(2) 0.63104(17) 0.0548(9) Uani 1 1 d . . . 
H20 H 0.3143 0.7555 0.6369 0.066 Uiso 1 1 calc R . . 
C21 C 0.3463(3) 0.8824(2) 0.61138(17) 0.0541(8) Uani 1 1 d . . . 
H21 H 0.2866 0.9217 0.6014 0.065 Uiso 1 1 calc R . . 
C22 C 0.4589(3) 0.9999(2) 0.59198(17) 0.0569(9) Uani 1 1 d . . . 
H22A H 0.3903 1.0203 0.5428 0.068 Uiso 1 1 calc R . . 
H22B H 0.5246 0.9950 0.5911 0.068 Uiso 1 1 calc R . . 
C23 C 0.4868(3) 1.0714(2) 0.6490(2) 0.0663(10) Uani 1 1 d . . . 
H23A H 0.5505 1.0477 0.6985 0.080 Uiso 1 1 calc R . . 
H23B H 0.4183 1.0797 0.6467 0.080 Uiso 1 1 calc R . . 
C24 C 0.5224(3) 1.1672(2) 0.6382(2) 0.0723(11) Uani 1 1 d . . . 
H24A H 0.4663 1.1852 0.5859 0.087 Uiso 1 1 calc R . . 
H24B H 0.5187 1.2141 0.6676 0.087 Uiso 1 1 calc R . . 
C25 C 0.7362(3) 1.1723(2) 0.7369(2) 0.0609(9) Uani 1 1 d . . . 
C26 C 0.8554(3) 1.1714(2) 0.75945(19) 0.0586(9) Uani 1 1 d . . . 
C27 C 0.9522(4) 1.1736(3) 0.8341(2) 0.0855(12) Uani 1 1 d . . . 
H27 H 0.9419 1.1752 0.8704 0.103 Uiso 1 1 calc R . . 
C28 C 1.0652(4) 1.1735(3) 0.8555(3) 0.1046(16) Uani 1 1 d . . . 
H28 H 1.1301 1.1733 0.9061 0.126 Uiso 1 1 calc R . . 
C29 C 1.0820(4) 1.1735(3) 0.8034(3) 0.0918(14) Uani 1 1 d . . . 
H29 H 1.1584 1.1734 0.8189 0.110 Uiso 1 1 calc R . . 
C30 C 0.9871(3) 1.1737(2) 0.7271(2) 0.0674(10) Uani 1 1 d . . . 
C31 C 0.8709(3) 1.1715(2) 0.7045(2) 0.0524(8) Uani 1 1 d . . . 
C32 C 0.9983(4) 1.1758(3) 0.6702(3) 0.0847(13) Uani 1 1 d . . . 
H32 H 1.0733 1.1764 0.6835 0.102 Uiso 1 1 calc R . . 
C33 C 0.9041(4) 1.1769(3) 0.5975(3) 0.0966(15) Uani 1 1 d . . . 
H33 H 0.9146 1.1799 0.5613 0.116 Uiso 1 1 calc R . . 
C34 C 0.7900(3) 1.1737(3) 0.5754(2) 0.0720(11) Uani 1 1 d . . . 
H34 H 0.7251 1.1745 0.5248 0.086 Uiso 1 1 calc R . . 
C35 C 0.7739(3) 1.1694(2) 0.62843(18) 0.0512(8) Uani 1 1 d . . . 
C36 C 0.6532(3) 1.1607(2) 0.60388(19) 0.0523(8) Uani 1 1 d . . . 
C37 C 0.7541(3) 0.6139(2) 0.83683(19) 0.0534(8) Uani 1 1 d . . . 
C38 C 0.5937(3) 0.6271(2) 0.55657(19) 0.0570(8) Uani 1 1 d . . . 
N1 N 0.4455(2) 0.52276(18) 0.65637(13) 0.0478(6) Uani 1 1 d . . . 
N2 N 0.3045(2) 0.41957(19) 0.61484(14) 0.0500(6) Uani 1 1 d . . . 
N3 N 0.0697(2) 0.43654(18) 0.67262(14) 0.0496(6) Uani 1 1 d . . . 
N4 N 0.4600(2) 0.75682(18) 0.64119(13) 0.0507(7) Uani 1 1 d . . . 
N5 N 0.4355(2) 0.90676(19) 0.60901(13) 0.0495(6) Uani 1 1 d . . . 
N6 N 0.6416(2) 1.16698(17) 0.66016(16) 0.0536(7) Uani 1 1 d . . . 
N7 N 0.6796(2) 0.6300(2) 0.77471(16) 0.0689(8) Uani 1 1 d . . . 
N8 N 0.5873(3) 0.6283(2) 0.60411(17) 0.0738(9) Uani 1 1 d . . . 
O1 O -0.1141(2) 0.43155(19) 0.56160(13) 0.0759(7) Uani 1 1 d . . . 
O2 O 0.25543(19) 0.43660(18) 0.78294(12) 0.0706(7) Uani 1 1 d . . . 
O3 O 0.7173(3) 1.17625(19) 0.78199(15) 0.0953(9) Uani 1 1 d . . . 
O4 O 0.5670(2) 1.14790(19) 0.53929(14) 0.0740(7) Uani 1 1 d . . . 
S1 S 0.85852(9) 0.59123(9) 0.92408(5) 0.0816(3) Uani 1 1 d . . . 
S2 S 0.60809(10) 0.62401(9) 0.49236(6) 0.0902(4) Uani 1 1 d . . . 
Zn1 Zn 0.54127(3) 0.63201(3) 0.66758(2) 0.05468(12) 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 1.317(4) . ? 
C1 N2 1.329(4) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.341(4) . ? 
C2 N1 1.368(4) . ? 
C2 H2 0.9300 . ? 
C3 N2 1.368(4) . ? 
C3 H3 0.9300 . ? 
C4 N2 1.464(4) . ? 
C4 C5 1.532(4) . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 C6 1.511(4) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 N3 1.476(3) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 O1 1.214(3) . ? 
C7 N3 1.396(4) . ? 
C7 C8 1.483(4) . ? 
C8 C9 1.378(4) . ? 
C8 C13 1.402(4) . ? 
C9 C10 1.404(4) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.348(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.408(5) . ? 
C11 H11 0.9300 . ? 
C12 C14 1.395(5) . ? 
C12 C13 1.428(4) . ? 
C13 C17 1.404(4) . ? 
C14 C15 1.357(5) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.403(4) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.367(4) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.475(4) . ? 
C18 O2 1.224(3) . ? 
C18 N3 1.390(4) . ? 
C19 N4 1.321(4) . ? 
C19 N5 1.326(4) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.345(4) . ? 
C20 N4 1.375(4) . ? 
C20 H20 0.9300 . ? 
C21 N5 1.374(3) . ? 
C21 H21 0.9300 . ? 
C22 N5 1.473(4) . ? 
C22 C23 1.492(4) . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.524(4) . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C24 N6 1.472(4) . ? 
C24 H24A 0.9700 . ? 
C24 H24B 0.9700 . ? 
C25 O3 1.223(3) . ? 
C25 N6 1.400(4) . ? 
C25 C26 1.465(5) . ? 
C26 C27 1.376(5) . ? 
C26 C31 1.406(4) . ? 
C27 C28 1.390(6) . ? 
C27 H27 0.9300 . ? 
C28 C29 1.356(6) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.393(5) . ? 
C29 H29 0.9300 . ? 
C30 C32 1.409(5) . ? 
C30 C31 1.424(4) . ? 
C31 C35 1.397(4) . ? 
C32 C33 1.340(5) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.400(5) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.370(4) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.475(4) . ? 
C36 O4 1.213(4) . ? 
C36 N6 1.400(4) . ? 
C37 N7 1.149(4) . ? 
C37 S1 1.613(4) . ? 
C38 N8 1.146(4) . ? 
C38 S2 1.606(3) . ? 
N1 Zn1 1.986(3) . ? 
N4 Zn1 1.997(3) . ? 
N7 Zn1 1.972(3) . ? 
N8 Zn1 1.940(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 
N1 C1 N2 111.8(3) . . ? 
N1 C1 H1 124.1 . . ? 
N2 C1 H1 124.1 . . ? 
C3 C2 N1 110.0(3) . . ? 
C3 C2 H2 125.0 . . ? 
N1 C2 H2 125.0 . . ? 
C2 C3 N2 106.2(3) . . ? 
C2 C3 H3 126.9 . . ? 
N2 C3 H3 126.9 . . ? 
N2 C4 C5 112.1(3) . . ? 
N2 C4 H4A 109.2 . . ? 
C5 C4 H4A 109.2 . . ? 
N2 C4 H4B 109.2 . . ? 
C5 C4 H4B 109.2 . . ? 
H4A C4 H4B 107.9 . . ? 
C6 C5 C4 111.6(3) . . ? 
C6 C5 H5A 109.3 . . ? 
C4 C5 H5A 109.3 . . ? 
C6 C5 H5B 109.3 . . ? 
C4 C5 H5B 109.3 . . ? 
H5A C5 H5B 108.0 . . ? 
N3 C6 C5 111.9(3) . . ? 
N3 C6 H6A 109.2 . . ? 
C5 C6 H6A 109.2 . . ? 
N3 C6 H6B 109.2 . . ? 
C5 C6 H6B 109.2 . . ? 
H6A C6 H6B 107.9 . . ? 
O1 C7 N3 119.9(3) . . ? 
O1 C7 C8 123.6(3) . . ? 
N3 C7 C8 116.6(3) . . ? 
C9 C8 C13 120.4(3) . . ? 
C9 C8 C7 119.8(3) . . ? 
C13 C8 C7 119.8(3) . . ? 
C8 C9 C10 119.7(3) . . ? 
C8 C9 H9 120.2 . . ? 
C10 C9 H9 120.2 . . ? 
C11 C10 C9 120.7(3) . . ? 
C11 C10 H10 119.7 . . ? 
C9 C10 H10 119.7 . . ? 
C10 C11 C12 122.0(3) . . ? 
C10 C11 H11 119.0 . . ? 
C12 C11 H11 119.0 . . ? 
C14 C12 C11 124.2(3) . . ? 
C14 C12 C13 118.4(3) . . ? 
C11 C12 C13 117.4(3) . . ? 
C8 C13 C17 121.5(3) . . ? 
C8 C13 C12 119.8(3) . . ? 
C17 C13 C12 118.6(3) . . ? 
C15 C14 C12 122.0(3) . . ? 
C15 C14 H14 119.0 . . ? 
C12 C14 H14 119.0 . . ? 
C14 C15 C16 119.8(4) . . ? 
C14 C15 H15 120.1 . . ? 
C16 C15 H15 120.1 . . ? 
C17 C16 C15 120.2(3) . . ? 
C17 C16 H16 119.9 . . ? 
C15 C16 H16 119.9 . . ? 
C16 C17 C13 121.0(3) . . ? 
C16 C17 C18 119.4(3) . . ? 
C13 C17 C18 119.6(3) . . ? 
O2 C18 N3 120.2(3) . . ? 
O2 C18 C17 122.7(3) . . ? 
N3 C18 C17 117.2(3) . . ? 
N4 C19 N5 112.4(3) . . ? 
N4 C19 H19 123.8 . . ? 
N5 C19 H19 123.8 . . ? 
C21 C20 N4 109.7(3) . . ? 
C21 C20 H20 125.2 . . ? 
N4 C20 H20 125.2 . . ? 
C20 C21 N5 106.6(3) . . ? 
C20 C21 H21 126.7 . . ? 
N5 C21 H21 126.7 . . ? 
N5 C22 C23 111.0(2) . . ? 
N5 C22 H22A 109.4 . . ? 
C23 C22 H22A 109.4 . . ? 
N5 C22 H22B 109.4 . . ? 
C23 C22 H22B 109.4 . . ? 
H22A C22 H22B 108.0 . . ? 
C22 C23 C24 113.3(3) . . ? 
C22 C23 H23A 108.9 . . ? 
C24 C23 H23A 108.9 . . ? 
C22 C23 H23B 108.9 . . ? 
C24 C23 H23B 108.9 . . ? 
H23A C23 H23B 107.7 . . ? 
N6 C24 C23 112.9(3) . . ? 
N6 C24 H24A 109.0 . . ? 
C23 C24 H24A 109.0 . . ? 
N6 C24 H24B 109.0 . . ? 
C23 C24 H24B 109.0 . . ? 
H24A C24 H24B 107.8 . . ? 
O3 C25 N6 119.8(3) . . ? 
O3 C25 C26 122.8(4) . . ? 
N6 C25 C26 117.4(3) . . ? 
C27 C26 C31 119.9(4) . . ? 
C27 C26 C25 120.3(3) . . ? 
C31 C26 C25 119.8(3) . . ? 
C26 C27 C28 120.3(4) . . ? 
C26 C27 H27 119.9 . . ? 
C28 C27 H27 119.9 . . ? 
C29 C28 C27 120.7(4) . . ? 
C29 C28 H28 119.6 . . ? 
C27 C28 H28 119.6 . . ? 
C28 C29 C30 121.2(4) . . ? 
C28 C29 H29 119.4 . . ? 
C30 C29 H29 119.4 . . ? 
C29 C30 C32 124.1(4) . . ? 
C29 C30 C31 118.5(4) . . ? 
C32 C30 C31 117.4(4) . . ? 
C35 C31 C26 120.8(3) . . ? 
C35 C31 C30 119.8(3) . . ? 
C26 C31 C30 119.3(3) . . ? 
C33 C32 C30 121.8(4) . . ? 
C33 C32 H32 119.1 . . ? 
C30 C32 H32 119.1 . . ? 
C32 C33 C34 120.6(4) . . ? 
C32 C33 H33 119.7 . . ? 
C34 C33 H33 119.7 . . ? 
C35 C34 C33 120.0(4) . . ? 
C35 C34 H34 120.0 . . ? 
C33 C34 H34 120.0 . . ? 
C34 C35 C31 120.3(3) . . ? 
C34 C35 C36 119.0(3) . . ? 
C31 C35 C36 120.7(3) . . ? 
O4 C36 N6 120.2(3) . . ? 
O4 C36 C35 123.7(3) . . ? 
N6 C36 C35 116.2(3) . . ? 
N7 C37 S1 179.9(4) . . ? 
N8 C38 S2 177.7(3) . . ? 
C1 N1 C2 105.1(3) . . ? 
C1 N1 Zn1 130.6(2) . . ? 
C2 N1 Zn1 124.2(2) . . ? 
C1 N2 C3 107.0(3) . . ? 
C1 N2 C4 127.0(3) . . ? 
C3 N2 C4 126.0(3) . . ? 
C18 N3 C7 125.2(3) . . ? 
C18 N3 C6 117.2(2) . . ? 
C7 N3 C6 117.5(3) . . ? 
C19 N4 C20 104.8(3) . . ? 
C19 N4 Zn1 119.7(2) . . ? 
C20 N4 Zn1 135.5(2) . . ? 
C19 N5 C21 106.5(3) . . ? 
C19 N5 C22 125.6(2) . . ? 
C21 N5 C22 127.8(3) . . ? 
C36 N6 C25 124.5(3) . . ? 
C36 N6 C24 118.5(3) . . ? 
C25 N6 C24 117.0(3) . . ? 
C37 N7 Zn1 168.6(3) . . ? 
C38 N8 Zn1 168.0(3) . . ? 
N8 Zn1 N7 111.58(12) . . ? 
N8 Zn1 N1 115.03(12) . . ? 
N7 Zn1 N1 103.77(11) . . ? 
N8 Zn1 N4 102.27(11) . . ? 
N7 Zn1 N4 109.85(12) . . ? 
N1 Zn1 N4 114.52(10) . . ? 
 
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 C2 C3 N2 0.3(3) . . . . ? 
N2 C4 C5 C6 62.9(4) . . . . ? 
C4 C5 C6 N3 179.7(3) . . . . ? 
O1 C7 C8 C9 -0.8(5) . . . . ? 
N3 C7 C8 C9 177.7(3) . . . . ? 
O1 C7 C8 C13 -179.7(3) . . . . ? 
N3 C7 C8 C13 -1.2(4) . . . . ? 
C13 C8 C9 C10 0.7(5) . . . . ? 
C7 C8 C9 C10 -178.2(3) . . . . ? 
C8 C9 C10 C11 -0.1(6) . . . . ? 
C9 C10 C11 C12 -0.3(6) . . . . ? 
C10 C11 C12 C14 -179.2(4) . . . . ? 
C10 C11 C12 C13 0.1(5) . . . . ? 
C9 C8 C13 C17 179.4(3) . . . . ? 
C7 C8 C13 C17 -1.6(4) . . . . ? 
C9 C8 C13 C12 -1.0(5) . . . . ? 
C7 C8 C13 C12 178.0(3) . . . . ? 
C14 C12 C13 C8 179.9(3) . . . . ? 
C11 C12 C13 C8 0.6(5) . . . . ? 
C14 C12 C13 C17 -0.5(5) . . . . ? 
C11 C12 C13 C17 -179.8(3) . . . . ? 
C11 C12 C14 C15 178.4(4) . . . . ? 
C13 C12 C14 C15 -0.8(6) . . . . ? 
C12 C14 C15 C16 1.7(7) . . . . ? 
C14 C15 C16 C17 -1.1(6) . . . . ? 
C15 C16 C17 C13 -0.2(5) . . . . ? 
C15 C16 C17 C18 178.0(3) . . . . ? 
C8 C13 C17 C16 -179.3(3) . . . . ? 
C12 C13 C17 C16 1.1(5) . . . . ? 
C8 C13 C17 C18 2.5(5) . . . . ? 
C12 C13 C17 C18 -177.1(3) . . . . ? 
C16 C17 C18 O2 0.6(5) . . . . ? 
C13 C17 C18 O2 178.8(3) . . . . ? 
C16 C17 C18 N3 -178.6(3) . . . . ? 
C13 C17 C18 N3 -0.4(4) . . . . ? 
N4 C20 C21 N5 0.1(3) . . . . ? 
N5 C22 C23 C24 174.9(3) . . . . ? 
C22 C23 C24 N6 -73.8(4) . . . . ? 
O3 C25 C26 C27 1.1(5) . . . . ? 
N6 C25 C26 C27 -178.0(3) . . . . ? 
O3 C25 C26 C31 -176.9(3) . . . . ? 
N6 C25 C26 C31 4.0(5) . . . . ? 
C31 C26 C27 C28 -1.6(6) . . . . ? 
C25 C26 C27 C28 -179.6(4) . . . . ? 
C26 C27 C28 C29 1.6(7) . . . . ? 
C27 C28 C29 C30 0.0(7) . . . . ? 
C28 C29 C30 C32 178.6(4) . . . . ? 
C28 C29 C30 C31 -1.6(6) . . . . ? 
C27 C26 C31 C35 -180.0(3) . . . . ? 
C25 C26 C31 C35 -2.0(5) . . . . ? 
C27 C26 C31 C30 0.0(5) . . . . ? 
C25 C26 C31 C30 178.0(3) . . . . ? 
C29 C30 C31 C35 -178.5(3) . . . . ? 
C32 C30 C31 C35 1.3(5) . . . . ? 
C29 C30 C31 C26 1.5(5) . . . . ? 
C32 C30 C31 C26 -178.6(3) . . . . ? 
C29 C30 C32 C33 -179.3(4) . . . . ? 
C31 C30 C32 C33 0.9(6) . . . . ? 
C30 C32 C33 C34 -1.6(7) . . . . ? 
C32 C33 C34 C35 0.0(7) . . . . ? 
C33 C34 C35 C31 2.3(5) . . . . ? 
C33 C34 C35 C36 -176.6(3) . . . . ? 
C26 C31 C35 C34 177.0(3) . . . . ? 
C30 C31 C35 C34 -2.9(5) . . . . ? 
C26 C31 C35 C36 -4.1(5) . . . . ? 
C30 C31 C35 C36 175.9(3) . . . . ? 
C34 C35 C36 O4 7.4(5) . . . . ? 
C31 C35 C36 O4 -171.5(3) . . . . ? 
C34 C35 C36 N6 -173.2(3) . . . . ? 
C31 C35 C36 N6 7.9(4) . . . . ? 
N2 C1 N1 C2 0.8(3) . . . . ? 
N2 C1 N1 Zn1 176.17(18) . . . . ? 
C3 C2 N1 C1 -0.7(3) . . . . ? 
C3 C2 N1 Zn1 -176.42(19) . . . . ? 
N1 C1 N2 C3 -0.6(3) . . . . ? 
N1 C1 N2 C4 -178.9(2) . . . . ? 
C2 C3 N2 C1 0.2(3) . . . . ? 
C2 C3 N2 C4 178.4(3) . . . . ? 
C5 C4 N2 C1 -117.5(3) . . . . ? 
C5 C4 N2 C3 64.6(4) . . . . ? 
O2 C18 N3 C7 178.0(3) . . . . ? 
C17 C18 N3 C7 -2.7(5) . . . . ? 
O2 C18 N3 C6 -2.8(4) . . . . ? 
C17 C18 N3 C6 176.5(3) . . . . ? 
O1 C7 N3 C18 -177.9(3) . . . . ? 
C8 C7 N3 C18 3.5(5) . . . . ? 
O1 C7 N3 C6 2.9(5) . . . . ? 
C8 C7 N3 C6 -175.7(3) . . . . ? 
C5 C6 N3 C18 93.7(3) . . . . ? 
C5 C6 N3 C7 -87.1(3) . . . . ? 
N5 C19 N4 C20 0.0(3) . . . . ? 
N5 C19 N4 Zn1 178.64(19) . . . . ? 
C21 C20 N4 C19 0.0(3) . . . . ? 
C21 C20 N4 Zn1 -178.4(2) . . . . ? 
N4 C19 N5 C21 0.1(4) . . . . ? 
N4 C19 N5 C22 178.5(3) . . . . ? 
C20 C21 N5 C19 -0.1(3) . . . . ? 
C20 C21 N5 C22 -178.5(3) . . . . ? 
C23 C22 N5 C19 -115.1(3) . . . . ? 
C23 C22 N5 C21 63.0(4) . . . . ? 
O4 C36 N6 C25 173.4(3) . . . . ? 
C35 C36 N6 C25 -5.9(4) . . . . ? 
O4 C36 N6 C24 -5.9(5) . . . . ? 
C35 C36 N6 C24 174.7(3) . . . . ? 
O3 C25 N6 C36 -179.0(3) . . . . ? 
C26 C25 N6 C36 0.2(5) . . . . ? 
O3 C25 N6 C24 0.4(4) . . . . ? 
C26 C25 N6 C24 179.6(3) . . . . ? 
C23 C24 N6 C36 101.0(3) . . . . ? 
C23 C24 N6 C25 -78.4(4) . . . . ? 
S1 C37 N7 Zn1 -31(100) . . . . ? 
S2 C38 N8 Zn1 -166(7) . . . . ? 
C38 N8 Zn1 N7 -178.5(14) . . . . ? 
C38 N8 Zn1 N1 63.6(15) . . . . ? 
C38 N8 Zn1 N4 -61.1(15) . . . . ? 
C37 N7 Zn1 N8 -109.1(14) . . . . ? 
C37 N7 Zn1 N1 15.4(14) . . . . ? 
C37 N7 Zn1 N4 138.2(14) . . . . ? 
C1 N1 Zn1 N8 -77.5(3) . . . . ? 
C2 N1 Zn1 N8 97.1(2) . . . . ? 
C1 N1 Zn1 N7 160.3(3) . . . . ? 
C2 N1 Zn1 N7 -25.1(2) . . . . ? 
C1 N1 Zn1 N4 40.5(3) . . . . ? 
C2 N1 Zn1 N4 -144.8(2) . . . . ? 
C19 N4 Zn1 N8 -37.0(3) . . . . ? 
C20 N4 Zn1 N8 141.2(3) . . . . ? 
C19 N4 Zn1 N7 81.6(2) . . . . ? 
C20 N4 Zn1 N7 -100.2(3) . . . . ? 
C19 N4 Zn1 N1 -162.1(2) . . . . ? 
C20 N4 Zn1 N1 16.1(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.25 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.260 
_refine_diff_density_min   -0.307 
_refine_diff_density_rms    0.046 
