# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

 
data_mo_20171023a_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C29 H24 N6 O6 Zn, C2 H3 N'  
_chemical_formula_sum 
 'C31 H27 N7 O6 Zn' 
_chemical_formula_weight          658.97 
 
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' 
 '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' 
_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                    9.248(2) 
_cell_length_b                    26.079(6) 
_cell_length_c                    12.051(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.937(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      2885.3(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     3515
_cell_measurement_theta_min       2.31
_cell_measurement_theta_max       24.08
 
_exptl_crystal_description        Prism
_exptl_crystal_colour             Colorless
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.517 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1360 
_exptl_absorpt_coefficient_mu     0.910 
_exptl_absorpt_correction_type    'Multi-scan'   
_exptl_absorpt_correction_T_min   0.8044 
_exptl_absorpt_correction_T_max   0.8533 
_exptl_absorpt_process_details    'SADABS (Bruker, 2002)' 
  
_diffrn_ambient_temperature       298(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   'Bruker APEX II area-detector diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23321 
_diffrn_reflns_av_R_equivalents   0.0696 
_diffrn_reflns_av_sigmaI/netI     0.0648 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        32 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          25.99 
_reflns_number_total              5646 
_reflns_number_gt                 4141 
_reflns_threshold_expression      I>2σ(I) 
  
_computing_data_collection        'SMART (Bruker, 2002)' 
_computing_cell_refinement        'SAINT (Bruker, 2002)' 
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP (Bruker, 2002)' 
_computing_publication_material   'SHELXL-97 (Bruker, 2002)'
 
_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)+(0.0452P)²+3.6410P] 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          5646 
_refine_ls_number_parameters      409 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0805 
_refine_ls_R_factor_gt            0.0497 
_refine_ls_wR_factor_ref          0.1196 
_refine_ls_wR_factor_gt           0.1072 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn1 Zn 0.35888(4) 0.322744(14) 0.75588(3) 0.01887(13) Uani 1 1 d . . . 
O1 O 0.3319(3) 0.37654(8) 0.8700(2) 0.0220(5) Uani 1 1 d . . . 
O2 O 0.1671(3) 0.39742(9) 0.7287(2) 0.0243(6) Uani 1 1 d . . . 
O3 O 0.1665(3) 0.59760(9) 1.0287(2) 0.0285(6) Uani 1 1 d . . . 
O4 O -0.2839(3) 0.77672(10) 0.8900(2) 0.0352(7) Uani 1 1 d . . . 
O5 O -0.1855(3) 0.77040(10) 0.7357(2) 0.0334(7) Uani 1 1 d . . . 
O6 O 1.0251(3) 0.07556(11) 0.8499(2) 0.0446(8) Uani 1 1 d . . . 
N1 N 0.5207(3) 0.27922(10) 0.8436(2) 0.0203(6) Uani 1 1 d . . . 
N2 N 0.8937(3) 0.14808(11) 0.9628(3) 0.0240(7) Uani 1 1 d . . . 
N3 N 0.9921(3) 0.11453(11) 1.0159(3) 0.0254(7) Uani 1 1 d . . . 
H3 H 1.0156 0.1154 1.0871 0.030 Uiso 1 1 calc R . . 
N4 N 1.1475(3) 0.04711(11) 1.0150(3) 0.0259(7) Uani 1 1 d . . . 
H4 H 1.1616 0.0507 1.0864 0.031 Uiso 1 1 calc R . . 
N5 N 1.2177(3) 0.01009(11) 0.9628(3) 0.0233(7) Uani 1 1 d . . . 
N6 N 1.5209(3) -0.13049(10) 0.8393(2) 0.0201(6) Uani 1 1 d . . . 
N7 N 0.5515(5) 0.12032(17) 0.6544(4) 0.0585(12) Uani 1 1 d . . . 
C1 C 0.2357(4) 0.40645(12) 0.8233(3) 0.0182(7) Uani 1 1 d . . . 
C2 C 0.2088(4) 0.45503(13) 0.8813(3) 0.0193(7) Uani 1 1 d . . . 
C3 C 0.3088(4) 0.47307(14) 0.9667(3) 0.0314(9) Uani 1 1 d . . . 
H3A H 0.3886 0.4529 0.9928 0.038 Uiso 1 1 calc R . . 
C4 C 0.2922(4) 0.52098(14) 1.0145(4) 0.0346(10) Uani 1 1 d . . . 
H4A H 0.3604 0.5326 1.0721 0.042 Uiso 1 1 calc R . . 
C5 C 0.1753(4) 0.55100(13) 0.9763(3) 0.0231(8) Uani 1 1 d . . . 
C6 C 0.0707(4) 0.53307(13) 0.8939(3) 0.0237(8) Uani 1 1 d . . . 
H6 H -0.0113 0.5527 0.8706 0.028 Uiso 1 1 calc R . . 
C7 C 0.0893(4) 0.48569(13) 0.8465(3) 0.0243(8) Uani 1 1 d . . . 
H7 H 0.0199 0.4740 0.7898 0.029 Uiso 1 1 calc R . . 
C8 C 0.0792(4) 0.63602(13) 0.9777(3) 0.0235(8) Uani 1 1 d . . . 
C9 C -0.0038(4) 0.66336(13) 1.0435(3) 0.0246(8) Uani 1 1 d . . . 
H9 H -0.0020 0.6553 1.1189 0.030 Uiso 1 1 calc R . . 
C10 C -0.0911(4) 0.70332(13) 0.9968(3) 0.0254(8) Uani 1 1 d . . . 
H10 H -0.1476 0.7219 1.0414 0.030 Uiso 1 1 calc R . . 
C11 C -0.0944(4) 0.71547(13) 0.8856(3) 0.0237(8) Uani 1 1 d . . . 
C12 C -0.0057(4) 0.68806(13) 0.8199(3) 0.0250(8) Uani 1 1 d . . . 
H12 H -0.0051 0.6968 0.7451 0.030 Uiso 1 1 calc R . . 
C13 C 0.0807(4) 0.64820(13) 0.8650(3) 0.0257(8) Uani 1 1 d . . . 
H13 H 0.1388 0.6298 0.8212 0.031 Uiso 1 1 calc R . . 
C14 C -0.1938(4) 0.75657(13) 0.8343(3) 0.0265(9) Uani 1 1 d . . . 
C15 C 0.5781(4) 0.29009(14) 0.9471(3) 0.0262(8) Uani 1 1 d . . . 
H15 H 0.5489 0.3200 0.9800 0.031 Uiso 1 1 calc R . . 
C16 C 0.6793(4) 0.25902(13) 1.0086(3) 0.0273(9) Uani 1 1 d . . . 
H16 H 0.7157 0.2680 1.0813 0.033 Uiso 1 1 calc R . . 
C17 C 0.7262(4) 0.21448(13) 0.9616(3) 0.0211(8) Uani 1 1 d . . . 
C18 C 0.6669(4) 0.20360(14) 0.8528(3) 0.0275(9) Uani 1 1 d . . . 
H18 H 0.6962 0.1744 0.8174 0.033 Uiso 1 1 calc R . . 
C19 C 0.5653(4) 0.23574(14) 0.7973(3) 0.0279(9) Uani 1 1 d . . . 
H19 H 0.5256 0.2273 0.7250 0.034 Uiso 1 1 calc R . . 
C20 C 0.8318(4) 0.17931(13) 1.0246(3) 0.0214(7) Uani 1 1 d . . . 
C21 C 0.8558(4) 0.18030(14) 1.1491(3) 0.0263(8) Uani 1 1 d . . . 
H21A H 0.8661 0.1459 1.1770 0.039 Uiso 1 1 calc R . . 
H21B H 0.7740 0.1963 1.1770 0.039 Uiso 1 1 calc R . . 
H21C H 0.9427 0.1994 1.1733 0.039 Uiso 1 1 calc R . . 
C22 C 1.0525(4) 0.07884(14) 0.9492(3) 0.0263(8) Uani 1 1 d . . . 
C23 C 1.3005(4) -0.02111(13) 1.0233(3) 0.0231(8) Uani 1 1 d . . . 
C24 C 1.3227(5) -0.02097(16) 1.1476(4) 0.0427(11) Uani 1 1 d . . . 
H24A H 1.3499 0.0128 1.1739 0.064 Uiso 1 1 calc R . . 
H24B H 1.3986 -0.0447 1.1736 0.064 Uiso 1 1 calc R . . 
H24C H 1.2339 -0.0309 1.1756 0.064 Uiso 1 1 calc R . . 
C25 C 1.3747(4) -0.05913(12) 0.9589(3) 0.0207(8) Uani 1 1 d . . . 
C26 C 1.3476(4) -0.06267(13) 0.8429(3) 0.0279(9) Uani 1 1 d . . . 
H26 H 1.2796 -0.0411 0.8036 0.033 Uiso 1 1 calc R . . 
C27 C 1.4212(4) -0.09793(14) 0.7869(3) 0.0258(8) Uani 1 1 d . . . 
H27 H 1.4017 -0.0996 0.7095 0.031 Uiso 1 1 calc R . . 
C28 C 1.5461(4) -0.12795(14) 0.9497(3) 0.0270(8) Uani 1 1 d . . . 
H28 H 1.6137 -0.1503 0.9870 0.032 Uiso 1 1 calc R . . 
C29 C 1.4762(4) -0.09349(14) 1.0115(3) 0.0275(9) Uani 1 1 d . . . 
H29 H 1.4968 -0.0931 1.0890 0.033 Uiso 1 1 calc R . . 
C30 C 0.2899(5) 0.1035(2) 0.6978(6) 0.0751(18) Uani 1 1 d . . . 
H30A H 0.2796 0.0678 0.7146 0.113 Uiso 1 1 calc R . . 
H30B H 0.2216 0.1125 0.6344 0.113 Uiso 1 1 calc R . . 
H30C H 0.2713 0.1237 0.7611 0.113 Uiso 1 1 calc R . . 
C31 C 0.4347(5) 0.11309(18) 0.6729(4) 0.0451(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 
Zn1 O1 2.001(2) . ? 
Zn1 N1 2.065(3) . ? 
Zn1 N6 2.086(3) 2_756 ? 
Zn1 O5 2.118(3) 2_546 ? 
Zn1 O4 2.172(3) 2_546 ? 
Zn1 C14 2.468(4) 2_546 ? 
O1 C1 1.264(4) . ? 
O2 C1 1.257(4) . ? 
O3 C5 1.377(4) . ? 
O3 C8 1.384(4) . ? 
O4 C14 1.247(4) . ? 
O4 Zn1 2.172(3) 2_556 ? 
O5 C14 1.253(5) . ? 
O5 Zn1 2.118(3) 2_556 ? 
O6 C22 1.196(4) . ? 
N1 C15 1.326(5) . ? 
N1 C19 1.350(4) . ? 
N2 C20 1.284(4) . ? 
N2 N3 1.364(4) . ? 
N3 C22 1.390(4) . ? 
N3 H3 0.8600 . ? 
N4 N5 1.359(4) . ? 
N4 C22 1.384(5) . ? 
N4 H4 0.8600 . ? 
N5 C23 1.283(4) . ? 
N6 C28 1.324(5) . ? 
N6 C27 1.353(4) . ? 
N6 Zn1 2.086(3) 2_746 ? 
N7 C31 1.145(6) . ? 
C1 C2 1.482(5) . ? 
C2 C3 1.381(5) . ? 
C2 C7 1.387(5) . ? 
C3 C4 1.392(5) . ? 
C3 H3A 0.9300 . ? 
C4 C5 1.369(5) . ? 
C4 H4A 0.9300 . ? 
C5 C6 1.382(5) . ? 
C6 C7 1.380(5) . ? 
C6 H6 0.9300 . ? 
C7 H7 0.9300 . ? 
C8 C9 1.369(5) . ? 
C8 C13 1.396(5) . ? 
C9 C10 1.394(5) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.374(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.402(5) . ? 
C11 C14 1.497(5) . ? 
C12 C13 1.382(5) . ? 
C12 H12 0.9300 . ? 
C13 H13 0.9300 . ? 
C14 Zn1 2.468(4) 2_556 ? 
C15 C16 1.383(5) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.385(5) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.388(5) . ? 
C17 C20 1.481(5) . ? 
C18 C19 1.372(5) . ? 
C18 H18 0.9300 . ? 
C19 H19 0.9300 . ? 
C20 C21 1.489(5) . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C23 C25 1.478(5) . ? 
C23 C24 1.487(5) . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
C25 C29 1.393(5) . ? 
C25 C26 1.393(5) . ? 
C26 C27 1.369(5) . ? 
C26 H26 0.9300 . ? 
C27 H27 0.9300 . ? 
C28 C29 1.377(5) . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C30 C31 1.429(7) . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Zn1 N1 100.14(11) . . ? 
O1 Zn1 N6 95.00(10) . 2_756 ? 
N1 Zn1 N6 101.62(11) . 2_756 ? 
O1 Zn1 O5 105.12(10) . 2_546 ? 
N1 Zn1 O5 97.32(11) . 2_546 ? 
N6 Zn1 O5 149.39(11) 2_756 2_546 ? 
O1 Zn1 O4 152.82(11) . 2_546 ? 
N1 Zn1 O4 104.57(11) . 2_546 ? 
N6 Zn1 O4 90.99(11) 2_756 2_546 ? 
O5 Zn1 O4 60.86(10) 2_546 2_546 ? 
O1 Zn1 C14 132.15(11) . 2_546 ? 
N1 Zn1 C14 102.28(12) . 2_546 ? 
N6 Zn1 C14 120.63(13) 2_756 2_546 ? 
O5 Zn1 C14 30.52(11) 2_546 2_546 ? 
O4 Zn1 C14 30.34(11) 2_546 2_546 ? 
C1 O1 Zn1 105.4(2) . . ? 
C5 O3 C8 119.9(3) . . ? 
C14 O4 Zn1 88.1(2) . 2_556 ? 
C14 O5 Zn1 90.4(2) . 2_556 ? 
C15 N1 C19 117.4(3) . . ? 
C15 N1 Zn1 123.2(2) . . ? 
C19 N1 Zn1 119.2(2) . . ? 
C20 N2 N3 117.0(3) . . ? 
N2 N3 C22 116.8(3) . . ? 
N2 N3 H3 121.6 . . ? 
C22 N3 H3 121.6 . . ? 
N5 N4 C22 117.7(3) . . ? 
N5 N4 H4 121.2 . . ? 
C22 N4 H4 121.2 . . ? 
C23 N5 N4 118.2(3) . . ? 
C28 N6 C27 117.7(3) . . ? 
C28 N6 Zn1 122.7(2) . 2_746 ? 
C27 N6 Zn1 119.3(2) . 2_746 ? 
O2 C1 O1 122.7(3) . . ? 
O2 C1 C2 119.5(3) . . ? 
O1 C1 C2 117.8(3) . . ? 
C3 C2 C7 117.8(3) . . ? 
C3 C2 C1 120.5(3) . . ? 
C7 C2 C1 121.5(3) . . ? 
C2 C3 C4 121.1(3) . . ? 
C2 C3 H3A 119.4 . . ? 
C4 C3 H3A 119.4 . . ? 
C5 C4 C3 119.8(4) . . ? 
C5 C4 H4A 120.1 . . ? 
C3 C4 H4A 120.1 . . ? 
C4 C5 O3 116.0(3) . . ? 
C4 C5 C6 120.3(3) . . ? 
O3 C5 C6 123.6(3) . . ? 
C7 C6 C5 119.3(3) . . ? 
C7 C6 H6 120.4 . . ? 
C5 C6 H6 120.4 . . ? 
C6 C7 C2 121.7(3) . . ? 
C6 C7 H7 119.2 . . ? 
C2 C7 H7 119.2 . . ? 
C9 C8 O3 117.2(3) . . ? 
C9 C8 C13 121.2(3) . . ? 
O3 C8 C13 121.6(3) . . ? 
C8 C9 C10 119.5(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 119.2(3) . . ? 
C10 C11 C14 120.6(3) . . ? 
C12 C11 C14 120.3(3) . . ? 
C13 C12 C11 120.7(4) . . ? 
C13 C12 H12 119.6 . . ? 
C11 C12 H12 119.6 . . ? 
C12 C13 C8 118.7(3) . . ? 
C12 C13 H13 120.6 . . ? 
C8 C13 H13 120.6 . . ? 
O4 C14 O5 120.7(3) . . ? 
O4 C14 C11 119.8(4) . . ? 
O5 C14 C11 119.5(3) . . ? 
O4 C14 Zn1 61.60(19) . 2_556 ? 
O5 C14 Zn1 59.13(19) . 2_556 ? 
C11 C14 Zn1 178.2(3) . 2_556 ? 
N1 C15 C16 123.1(3) . . ? 
N1 C15 H15 118.4 . . ? 
C16 C15 H15 118.4 . . ? 
C15 C16 C17 119.8(4) . . ? 
C15 C16 H16 120.1 . . ? 
C17 C16 H16 120.1 . . ? 
C16 C17 C18 116.8(3) . . ? 
C16 C17 C20 122.0(3) . . ? 
C18 C17 C20 121.2(3) . . ? 
C19 C18 C17 120.3(3) . . ? 
C19 C18 H18 119.8 . . ? 
C17 C18 H18 119.8 . . ? 
N1 C19 C18 122.5(4) . . ? 
N1 C19 H19 118.8 . . ? 
C18 C19 H19 118.8 . . ? 
N2 C20 C17 114.1(3) . . ? 
N2 C20 C21 124.9(3) . . ? 
C17 C20 C21 121.0(3) . . ? 
C20 C21 H21A 109.5 . . ? 
C20 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C20 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
O6 C22 N4 125.0(3) . . ? 
O6 C22 N3 125.0(3) . . ? 
N4 C22 N3 110.0(3) . . ? 
N5 C23 C25 114.2(3) . . ? 
N5 C23 C24 124.9(3) . . ? 
C25 C23 C24 120.9(3) . . ? 
C23 C24 H24A 109.5 . . ? 
C23 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C23 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C29 C25 C26 116.3(3) . . ? 
C29 C25 C23 121.5(3) . . ? 
C26 C25 C23 122.2(3) . . ? 
C27 C26 C25 119.9(3) . . ? 
C27 C26 H26 120.0 . . ? 
C25 C26 H26 120.0 . . ? 
N6 C27 C26 122.9(3) . . ? 
N6 C27 H27 118.6 . . ? 
C26 C27 H27 118.6 . . ? 
N6 C28 C29 122.6(3) . . ? 
N6 C28 H28 118.7 . . ? 
C29 C28 H28 118.7 . . ? 
C28 C29 C25 120.6(3) . . ? 
C28 C29 H29 119.7 . . ? 
C25 C29 H29 119.7 . . ? 
C31 C30 H30A 109.5 . . ? 
C31 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C31 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
N7 C31 C30 178.9(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 
N1 Zn1 O1 C1 178.6(2) . . . . ? 
N6 Zn1 O1 C1 75.8(2) 2_756 . . . ? 
O5 Zn1 O1 C1 -80.9(2) 2_546 . . . ? 
O4 Zn1 O1 C1 -26.2(3) 2_546 . . . ? 
C14 Zn1 O1 C1 -64.5(3) 2_546 . . . ? 
O1 Zn1 N1 C15 -0.1(3) . . . . ? 
N6 Zn1 N1 C15 97.2(3) 2_756 . . . ? 
O5 Zn1 N1 C15 -107.0(3) 2_546 . . . ? 
O4 Zn1 N1 C15 -168.7(3) 2_546 . . . ? 
C14 Zn1 N1 C15 -137.5(3) 2_546 . . . ? 
O1 Zn1 N1 C19 175.7(3) . . . . ? 
N6 Zn1 N1 C19 -87.0(3) 2_756 . . . ? 
O5 Zn1 N1 C19 68.8(3) 2_546 . . . ? 
O4 Zn1 N1 C19 7.1(3) 2_546 . . . ? 
C14 Zn1 N1 C19 38.2(3) 2_546 . . . ? 
C20 N2 N3 C22 176.4(3) . . . . ? 
C22 N4 N5 C23 -176.7(3) . . . . ? 
Zn1 O1 C1 O2 6.7(4) . . . . ? 
Zn1 O1 C1 C2 -170.5(2) . . . . ? 
O2 C1 C2 C3 -160.9(3) . . . . ? 
O1 C1 C2 C3 16.4(5) . . . . ? 
O2 C1 C2 C7 14.1(5) . . . . ? 
O1 C1 C2 C7 -168.6(3) . . . . ? 
C7 C2 C3 C4 -1.6(6) . . . . ? 
C1 C2 C3 C4 173.6(4) . . . . ? 
C2 C3 C4 C5 -0.2(6) . . . . ? 
C3 C4 C5 O3 179.5(4) . . . . ? 
C3 C4 C5 C6 2.7(6) . . . . ? 
C8 O3 C5 C4 161.7(3) . . . . ? 
C8 O3 C5 C6 -21.6(5) . . . . ? 
C4 C5 C6 C7 -3.3(6) . . . . ? 
O3 C5 C6 C7 -179.9(3) . . . . ? 
C5 C6 C7 C2 1.5(6) . . . . ? 
C3 C2 C7 C6 0.9(5) . . . . ? 
C1 C2 C7 C6 -174.2(3) . . . . ? 
C5 O3 C8 C9 137.2(3) . . . . ? 
C5 O3 C8 C13 -45.8(5) . . . . ? 
O3 C8 C9 C10 178.5(3) . . . . ? 
C13 C8 C9 C10 1.5(5) . . . . ? 
C8 C9 C10 C11 0.0(5) . . . . ? 
C9 C10 C11 C12 -1.7(5) . . . . ? 
C9 C10 C11 C14 176.8(3) . . . . ? 
C10 C11 C12 C13 2.1(5) . . . . ? 
C14 C11 C12 C13 -176.5(3) . . . . ? 
C11 C12 C13 C8 -0.6(5) . . . . ? 
C9 C8 C13 C12 -1.2(5) . . . . ? 
O3 C8 C13 C12 -178.0(3) . . . . ? 
Zn1 O4 C14 O5 1.4(4) 2_556 . . . ? 
Zn1 O4 C14 C11 -178.6(3) 2_556 . . . ? 
Zn1 O5 C14 O4 -1.5(4) 2_556 . . . ? 
Zn1 O5 C14 C11 178.6(3) 2_556 . . . ? 
C10 C11 C14 O4 -6.6(5) . . . . ? 
C12 C11 C14 O4 171.9(3) . . . . ? 
C10 C11 C14 O5 173.3(3) . . . . ? 
C12 C11 C14 O5 -8.1(5) . . . . ? 
C10 C11 C14 Zn1 -145(8) . . . 2_556 ? 
C12 C11 C14 Zn1 34(9) . . . 2_556 ? 
C19 N1 C15 C16 -0.4(5) . . . . ? 
Zn1 N1 C15 C16 175.4(3) . . . . ? 
N1 C15 C16 C17 0.8(6) . . . . ? 
C15 C16 C17 C18 0.0(5) . . . . ? 
C15 C16 C17 C20 -178.6(3) . . . . ? 
C16 C17 C18 C19 -0.9(5) . . . . ? 
C20 C17 C18 C19 177.6(3) . . . . ? 
C15 N1 C19 C18 -0.6(5) . . . . ? 
Zn1 N1 C19 C18 -176.6(3) . . . . ? 
C17 C18 C19 N1 1.3(6) . . . . ? 
N3 N2 C20 C17 -179.9(3) . . . . ? 
N3 N2 C20 C21 -2.2(5) . . . . ? 
C16 C17 C20 N2 -162.1(3) . . . . ? 
C18 C17 C20 N2 19.4(5) . . . . ? 
C16 C17 C20 C21 20.2(5) . . . . ? 
C18 C17 C20 C21 -158.4(3) . . . . ? 
N5 N4 C22 O6 1.6(6) . . . . ? 
N5 N4 C22 N3 -179.3(3) . . . . ? 
N2 N3 C22 O6 0.2(6) . . . . ? 
N2 N3 C22 N4 -178.9(3) . . . . ? 
N4 N5 C23 C25 -178.6(3) . . . . ? 
N4 N5 C23 C24 1.9(5) . . . . ? 
N5 C23 C25 C29 175.5(3) . . . . ? 
C24 C23 C25 C29 -5.0(5) . . . . ? 
N5 C23 C25 C26 -4.5(5) . . . . ? 
C24 C23 C25 C26 175.0(4) . . . . ? 
C29 C25 C26 C27 -1.2(5) . . . . ? 
C23 C25 C26 C27 178.8(3) . . . . ? 
C28 N6 C27 C26 0.6(5) . . . . ? 
Zn1 N6 C27 C26 -173.8(3) 2_746 . . . ? 
C25 C26 C27 N6 0.3(6) . . . . ? 
C27 N6 C28 C29 -0.6(5) . . . . ? 
Zn1 N6 C28 C29 173.6(3) 2_746 . . . ? 
N6 C28 C29 C25 -0.3(6) . . . . ? 
C26 C25 C29 C28 1.2(5) . . . . ? 
C23 C25 C29 C28 -178.8(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 
N4 H4 O2  0.86 2.18 2.940(4) 147.3 4_666 
N3 H3 O2  0.86 2.10 2.880(4) 150.5 4_666 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.99 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.609 
_refine_diff_density_min   -0.496 
_refine_diff_density_rms    0.082 
