 
data_K250 
  
_audit_creation_method            'SHELXL-2016/6' 
_shelx_SHELXL_version_number      '2016/6' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C23 H22 N6 O8 Zn' 
_chemical_formula_weight          575.83 
  
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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.5424(3) 
_cell_length_b                    10.2725(3) 
_cell_length_c                    13.0732(4) 
_cell_angle_alpha                 78.5180(10) 
_cell_angle_beta                  89.0870(10) 
_cell_angle_gamma                 76.5930(10) 
_cell_volume                      1221.01(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9916 
_cell_measurement_theta_min       2.35 
_cell_measurement_theta_max       29.60 
  
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       'Not Measured' 
_exptl_crystal_density_method     'Not Measured' 
_exptl_crystal_density_diffrn     1.566 
_exptl_crystal_F_000              592 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.443 
_exptl_crystal_size_mid           0.291 
_exptl_crystal_size_min           0.088 
_exptl_absorpt_coefficient_mu     1.067 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.6370 
_exptl_absorpt_correction_T_max   0.7459 
_exptl_absorpt_process_details    'Sadabs, (Sheldrick 2012)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 Venture' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             26746 
_diffrn_reflns_av_unetI/netI      0.0249 
_diffrn_reflns_av_R_equivalents   0.0277 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.195 
_diffrn_reflns_theta_max          29.613 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.991 
_diffrn_measured_fraction_theta_full  0.996 
_diffrn_reflns_Laue_measured_fraction_max    0.991 
_diffrn_reflns_Laue_measured_fraction_full   0.996 
_diffrn_reflns_point_group_measured_fraction_max   0.991 
_diffrn_reflns_point_group_measured_fraction_full  0.996 
_reflns_number_total              6814 
_reflns_number_gt                 6280 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_bruker_data_scaling	  'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement	  'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection	  'APEX3 (Bruker AXS)'
_computing_data_reduction	  'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics	  'Bruker SHELXTL'
_computing_publication_material	  'Bruker SHELXTL'
_computing_structure_refinement	  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution 	  'SHELXT--(Sheldrick 2015)'
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0246P)²+0.6466P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      'Dual-space' 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6814 
_refine_ls_number_parameters      346 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0286 
_refine_ls_R_factor_gt            0.0255 
_refine_ls_wR_factor_ref          0.0649 
_refine_ls_wR_factor_gt           0.0629 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn1 Zn 0.71518(2) 0.23927(2) 0.36333(2) 0.01546(4) Uani 1 1 d . . . . . 
O1 O 1.30720(12) 0.05507(11) 0.03253(8) 0.0298(2) Uani 1 1 d . . . . . 
O2 O -0.02788(10) 0.51078(10) 0.22844(7) 0.02207(19) Uani 1 1 d . . . . . 
O3 O 0.65789(10) 0.10763(9) 0.28478(7) 0.02117(18) Uani 1 1 d . . . . . 
O4 O 0.67504(11) -0.00757(10) 0.44459(8) 0.0273(2) Uani 1 1 d . . . . . 
O5 O 0.62102(14) -0.09749(11) 0.31786(9) 0.0340(2) Uani 1 1 d . . . . . 
O6 O 0.69070(10) 0.38562(9) 0.23089(7) 0.01939(17) Uani 1 1 d . . . . . 
O7 O 0.70640(11) 0.49372(10) 0.35549(7) 0.0249(2) Uani 1 1 d . . . . . 
O8 O 0.63369(12) 0.60835(10) 0.19970(9) 0.0323(2) Uani 1 1 d . . . . . 
N1 N 0.95876(11) 0.16606(10) 0.36647(8) 0.01547(19) Uani 1 1 d . . . . . 
N2 N 0.77400(11) 0.22821(10) 0.51316(8) 0.01537(19) Uani 1 1 d . . . . . 
N3 N 0.50510(11) 0.30906(10) 0.43949(8) 0.01607(19) Uani 1 1 d . . . . . 
N4 N 0.65057(11) -0.00309(11) 0.35079(9) 0.0195(2) Uani 1 1 d . . . . . 
N5 N 0.67652(11) 0.50039(11) 0.26197(9) 0.0201(2) Uani 1 1 d . . . . . 
C1 C 1.05057(13) 0.13593(12) 0.28328(9) 0.0160(2) Uani 1 1 d . . . . . 
C2 C 0.98524(14) 0.15137(13) 0.18592(10) 0.0196(2) Uani 1 1 d . . . . . 
H2 H 0.883269 0.180103 0.178053 0.024 Uiso 1 1 calc R U . . . 
C3 C 1.06705(15) 0.12532(14) 0.09924(10) 0.0222(2) Uani 1 1 d . . . . . 
H3 H 1.021166 0.136587 0.033057 0.027 Uiso 1 1 calc R U . . . 
C4 C 1.21605(15) 0.08283(13) 0.11116(10) 0.0215(2) Uani 1 1 d . . . . . 
C5 C 1.28269(14) 0.06618(14) 0.20883(11) 0.0223(2) Uani 1 1 d . . . . . 
H5 H 1.384593 0.036409 0.216748 0.027 Uiso 1 1 calc R U . . . 
C6 C 1.20150(13) 0.09268(13) 0.29394(10) 0.0194(2) Uani 1 1 d . . . . . 
H6 H 1.247831 0.081650 0.359926 0.023 Uiso 1 1 calc R U . . . 
C7 C 1.2459(2) 0.08006(17) -0.07078(12) 0.0357(4) Uani 1 1 d . . . . . 
H7A H 1.195623 0.176447 -0.091334 0.054 Uiso 1 1 calc R U . . . 
H7B H 1.177336 0.022554 -0.072097 0.054 Uiso 1 1 calc R U . . . 
H7C H 1.322639 0.058295 -0.119618 0.054 Uiso 1 1 calc R U . . . 
C8 C 1.01183(13) 0.15961(12) 0.45761(9) 0.0173(2) Uani 1 1 d . . . . . 
H8 H 1.113094 0.132801 0.470852 0.021 Uiso 1 1 calc R U . . . 
C9 C 0.91352(13) 0.19436(12) 0.54125(9) 0.0163(2) Uani 1 1 d . . . . . 
C10 C 0.95903(14) 0.19548(13) 0.64160(10) 0.0193(2) Uani 1 1 d . . . . . 
H10 H 1.058666 0.172310 0.660792 0.023 Uiso 1 1 calc R U . . . 
C11 C 0.85478(14) 0.23142(13) 0.71318(10) 0.0198(2) Uani 1 1 d . . . . . 
H11 H 0.882878 0.232261 0.782388 0.024 Uiso 1 1 calc R U . . . 
C12 C 0.70955(14) 0.26607(12) 0.68329(9) 0.0183(2) Uani 1 1 d . . . . . 
H12 H 0.637274 0.290530 0.731360 0.022 Uiso 1 1 calc R U . . . 
C13 C 0.67268(13) 0.26400(12) 0.58078(9) 0.0162(2) Uani 1 1 d . . . . . 
C14 C 0.52398(13) 0.30510(12) 0.53696(9) 0.0175(2) Uani 1 1 d . . . . . 
H14 H 0.444349 0.328014 0.579803 0.021 Uiso 1 1 calc R U . . . 
C15 C 0.36609(13) 0.35619(12) 0.38984(9) 0.0162(2) Uani 1 1 d . . . . . 
C16 C 0.23637(13) 0.38587(13) 0.44228(9) 0.0175(2) Uani 1 1 d . . . . . 
H16 H 0.237221 0.371010 0.516373 0.021 Uiso 1 1 calc R U . . . 
C17 C 0.10737(13) 0.43683(13) 0.38546(10) 0.0182(2) Uani 1 1 d . . . . . 
H17 H 0.019843 0.457362 0.420966 0.022 Uiso 1 1 calc R U . . . 
C18 C 0.10445(13) 0.45847(12) 0.27614(9) 0.0169(2) Uani 1 1 d . . . . . 
C19 C 0.23202(13) 0.42763(13) 0.22402(9) 0.0181(2) Uani 1 1 d . . . . . 
H19 H 0.230958 0.441167 0.149981 0.022 Uiso 1 1 calc R U . . . 
C20 C 0.36129(13) 0.37673(13) 0.28136(9) 0.0184(2) Uani 1 1 d . . . . . 
H20 H 0.448504 0.355444 0.245624 0.022 Uiso 1 1 calc R U . . . 
C21 C -0.03507(14) 0.52168(15) 0.11752(10) 0.0229(3) Uani 1 1 d . . . . . 
H21A H -0.135588 0.555848 0.092210 0.034 Uiso 1 1 calc R U . . . 
H21B H 0.003236 0.431566 0.100709 0.034 Uiso 1 1 calc R U . . . 
H21C H 0.022215 0.585084 0.083811 0.034 Uiso 1 1 calc R U . . . 
N1S N 0.23453(15) 0.72152(15) 0.04646(10) 0.0348(3) Uani 1 1 d . . . . . 
C1S C 0.34471(16) 0.72091(16) 0.01271(11) 0.0272(3) Uani 1 1 d . . . . . 
C2S C 0.4845(2) 0.7255(3) -0.03182(14) 0.0533(6) Uani 1 1 d . . . . . 
H2S1 H 0.471887 0.763207 -0.106974 0.080 Uiso 1 1 calc R U . . . 
H2S2 H 0.546242 0.632944 -0.020237 0.080 Uiso 1 1 calc R U . . . 
H2S3 H 0.529457 0.783515 0.001734 0.080 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zn1 N2 2.0202(10) . ? 
Zn1 O3 2.0237(9) . ? 
Zn1 O6 2.0314(9) . ? 
Zn1 N3 2.2535(10) . ? 
Zn1 N1 2.2693(10) . ? 
O1 C4 1.3667(15) . ? 
O1 C7 1.432(2) . ? 
O2 C18 1.3598(15) . ? 
O2 C21 1.4335(15) . ? 
O3 N4 1.2990(14) . ? 
O4 N4 1.2418(14) . ? 
O5 N4 1.2256(15) . ? 
O6 N5 1.2994(14) . ? 
O7 N5 1.2448(15) . ? 
O8 N5 1.2250(14) . ? 
N1 C8 1.2856(15) . ? 
N1 C1 1.4227(15) . ? 
N2 C9 1.3335(15) . ? 
N2 C13 1.3375(15) . ? 
N3 C14 1.2811(15) . ? 
N3 C15 1.4212(15) . ? 
C1 C2 1.3903(17) . ? 
C1 C6 1.4058(17) . ? 
C2 C3 1.4002(17) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.3887(19) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.3972(19) . ? 
C5 C6 1.3812(17) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 C9 1.4733(17) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.3915(16) . ? 
C10 C11 1.3925(18) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.3903(18) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.3964(16) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.4736(17) . ? 
C14 H14 0.9500 . ? 
C15 C20 1.3915(16) . ? 
C15 C16 1.4059(16) . ? 
C16 C17 1.3843(17) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.4017(17) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.3882(17) . ? 
C19 C20 1.3897(17) . ? 
C19 H19 0.9500 . ? 
C20 H20 0.9500 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
N1S C1S 1.133(2) . ? 
C1S C2S 1.454(2) . ? 
C2S H2S1 0.9800 . ? 
C2S H2S2 0.9800 . ? 
C2S H2S3 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N2 Zn1 O3 134.32(4) . . ? 
N2 Zn1 O6 134.75(4) . . ? 
O3 Zn1 O6 90.93(4) . . ? 
N2 Zn1 N3 76.11(4) . . ? 
O3 Zn1 N3 99.45(4) . . ? 
O6 Zn1 N3 100.23(4) . . ? 
N2 Zn1 N1 76.24(4) . . ? 
O3 Zn1 N1 100.35(4) . . ? 
O6 Zn1 N1 98.56(4) . . ? 
N3 Zn1 N1 152.34(4) . . ? 
C4 O1 C7 117.77(12) . . ? 
C18 O2 C21 116.52(10) . . ? 
N4 O3 Zn1 108.86(7) . . ? 
N5 O6 Zn1 105.53(7) . . ? 
C8 N1 C1 120.66(10) . . ? 
C8 N1 Zn1 110.41(8) . . ? 
C1 N1 Zn1 128.85(8) . . ? 
C9 N2 C13 121.06(10) . . ? 
C9 N2 Zn1 119.51(8) . . ? 
C13 N2 Zn1 119.28(8) . . ? 
C14 N3 C15 121.60(10) . . ? 
C14 N3 Zn1 111.61(8) . . ? 
C15 N3 Zn1 126.78(8) . . ? 
O5 N4 O4 123.43(11) . . ? 
O5 N4 O3 118.87(11) . . ? 
O4 N4 O3 117.70(10) . . ? 
O8 N5 O7 123.36(12) . . ? 
O8 N5 O6 119.48(11) . . ? 
O7 N5 O6 117.15(10) . . ? 
C2 C1 C6 118.82(11) . . ? 
C2 C1 N1 117.17(11) . . ? 
C6 C1 N1 124.01(11) . . ? 
C1 C2 C3 121.19(12) . . ? 
C1 C2 H2 119.4 . . ? 
C3 C2 H2 119.4 . . ? 
C4 C3 C2 119.22(12) . . ? 
C4 C3 H3 120.4 . . ? 
C2 C3 H3 120.4 . . ? 
O1 C4 C3 124.62(12) . . ? 
O1 C4 C5 115.35(12) . . ? 
C3 C4 C5 120.04(11) . . ? 
C6 C5 C4 120.49(12) . . ? 
C6 C5 H5 119.8 . . ? 
C4 C5 H5 119.8 . . ? 
C5 C6 C1 120.25(12) . . ? 
C5 C6 H6 119.9 . . ? 
C1 C6 H6 119.9 . . ? 
O1 C7 H7A 109.5 . . ? 
O1 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
O1 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
N1 C8 C9 119.12(11) . . ? 
N1 C8 H8 120.4 . . ? 
C9 C8 H8 120.4 . . ? 
N2 C9 C10 121.33(11) . . ? 
N2 C9 C8 114.59(10) . . ? 
C10 C9 C8 124.07(11) . . ? 
C9 C10 C11 118.30(11) . . ? 
C9 C10 H10 120.8 . . ? 
C11 C10 H10 120.8 . . ? 
C12 C11 C10 119.95(11) . . ? 
C12 C11 H11 120.0 . . ? 
C10 C11 H11 120.0 . . ? 
C11 C12 C13 118.29(11) . . ? 
C11 C12 H12 120.9 . . ? 
C13 C12 H12 120.9 . . ? 
N2 C13 C12 121.06(11) . . ? 
N2 C13 C14 114.79(10) . . ? 
C12 C13 C14 124.10(11) . . ? 
N3 C14 C13 118.15(11) . . ? 
N3 C14 H14 120.9 . . ? 
C13 C14 H14 120.9 . . ? 
C20 C15 C16 118.88(11) . . ? 
C20 C15 N3 116.42(10) . . ? 
C16 C15 N3 124.68(11) . . ? 
C17 C16 C15 119.71(11) . . ? 
C17 C16 H16 120.1 . . ? 
C15 C16 H16 120.1 . . ? 
C16 C17 C18 120.75(11) . . ? 
C16 C17 H17 119.6 . . ? 
C18 C17 H17 119.6 . . ? 
O2 C18 C19 124.53(11) . . ? 
O2 C18 C17 115.68(10) . . ? 
C19 C18 C17 119.79(11) . . ? 
C18 C19 C20 119.27(11) . . ? 
C18 C19 H19 120.4 . . ? 
C20 C19 H19 120.4 . . ? 
C19 C20 C15 121.60(11) . . ? 
C19 C20 H20 119.2 . . ? 
C15 C20 H20 119.2 . . ? 
O2 C21 H21A 109.5 . . ? 
O2 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
O2 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
N1S C1S C2S 177.91(19) . . ? 
C1S C2S H2S1 109.5 . . ? 
C1S C2S H2S2 109.5 . . ? 
H2S1 C2S H2S2 109.5 . . ? 
C1S C2S H2S3 109.5 . . ? 
H2S1 C2S H2S3 109.5 . . ? 
H2S2 C2S H2S3 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
Zn1 O3 N4 O5 -178.04(10) . . . . ? 
Zn1 O3 N4 O4 1.53(13) . . . . ? 
Zn1 O6 N5 O8 -166.59(9) . . . . ? 
Zn1 O6 N5 O7 12.62(12) . . . . ? 
C8 N1 C1 C2 -177.09(11) . . . . ? 
Zn1 N1 C1 C2 -0.59(16) . . . . ? 
C8 N1 C1 C6 2.60(18) . . . . ? 
Zn1 N1 C1 C6 179.09(9) . . . . ? 
C6 C1 C2 C3 -0.31(19) . . . . ? 
N1 C1 C2 C3 179.39(11) . . . . ? 
C1 C2 C3 C4 0.24(19) . . . . ? 
C7 O1 C4 C3 4.31(19) . . . . ? 
C7 O1 C4 C5 -175.48(12) . . . . ? 
C2 C3 C4 O1 -179.62(12) . . . . ? 
C2 C3 C4 C5 0.16(19) . . . . ? 
O1 C4 C5 C6 179.31(12) . . . . ? 
C3 C4 C5 C6 -0.5(2) . . . . ? 
C4 C5 C6 C1 0.42(19) . . . . ? 
C2 C1 C6 C5 -0.02(18) . . . . ? 
N1 C1 C6 C5 -179.70(11) . . . . ? 
C1 N1 C8 C9 178.71(10) . . . . ? 
Zn1 N1 C8 C9 1.63(13) . . . . ? 
C13 N2 C9 C10 -0.25(18) . . . . ? 
Zn1 N2 C9 C10 175.15(9) . . . . ? 
C13 N2 C9 C8 -179.04(10) . . . . ? 
Zn1 N2 C9 C8 -3.65(14) . . . . ? 
N1 C8 C9 N2 1.03(17) . . . . ? 
N1 C8 C9 C10 -177.72(12) . . . . ? 
N2 C9 C10 C11 0.77(18) . . . . ? 
C8 C9 C10 C11 179.44(11) . . . . ? 
C9 C10 C11 C12 -0.53(18) . . . . ? 
C10 C11 C12 C13 -0.19(18) . . . . ? 
C9 N2 C13 C12 -0.52(18) . . . . ? 
Zn1 N2 C13 C12 -175.93(9) . . . . ? 
C9 N2 C13 C14 177.14(11) . . . . ? 
Zn1 N2 C13 C14 1.74(14) . . . . ? 
C11 C12 C13 N2 0.73(18) . . . . ? 
C11 C12 C13 C14 -176.70(11) . . . . ? 
C15 N3 C14 C13 -175.80(10) . . . . ? 
Zn1 N3 C14 C13 2.70(14) . . . . ? 
N2 C13 C14 N3 -3.06(16) . . . . ? 
C12 C13 C14 N3 174.52(12) . . . . ? 
C14 N3 C15 C20 170.00(12) . . . . ? 
Zn1 N3 C15 C20 -8.26(15) . . . . ? 
C14 N3 C15 C16 -8.38(18) . . . . ? 
Zn1 N3 C15 C16 173.35(9) . . . . ? 
C20 C15 C16 C17 -1.11(18) . . . . ? 
N3 C15 C16 C17 177.24(11) . . . . ? 
C15 C16 C17 C18 0.38(19) . . . . ? 
C21 O2 C18 C19 6.19(18) . . . . ? 
C21 O2 C18 C17 -174.33(11) . . . . ? 
C16 C17 C18 O2 -179.03(11) . . . . ? 
C16 C17 C18 C19 0.48(19) . . . . ? 
O2 C18 C19 C20 178.87(12) . . . . ? 
C17 C18 C19 C20 -0.59(18) . . . . ? 
C18 C19 C20 C15 -0.16(19) . . . . ? 
C16 C15 C20 C19 1.01(19) . . . . ? 
N3 C15 C20 C19 -177.48(11) . . . . ? 
  
_refine_diff_density_max    0.439 
_refine_diff_density_min   -0.371 
_refine_diff_density_rms    0.056 
  
  
  
