# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1847147'
loop_
_audit_author_name
_audit_author_address
'Ennio Zangrando'
; Dipartimento di Scienze Chimiche e Farmaceutiche,  via Giorgieri, 134127 TRIESTE 
Italy
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  N7       ..N7               1.12 Ang.  
RESPONSE: Nitrogen atom N7 pertains to a disordered CH3CN solvent molecule 
          at low occupancy (0.25). No H atoms assigned to this molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H84 N17 O19 Zn4, N4 O12 Zn, C2 N'
_chemical_formula_sum            'C62 H84 N22 O31 Zn5'
_chemical_formula_weight         1960.36

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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_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'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.807(3)
_cell_length_b                   12.807(3)
_cell_length_c                   25.664(5)
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90
_cell_volume                     4210(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3727
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      26.97

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_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_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16084
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         26.973
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4212
_reflns_number_gt                1705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.998

_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_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'

_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)+(0.0766P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4212
_refine_ls_number_parameters     286
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1979
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.78123(13) 0.46899(13) 0.27553(7) 0.0651(6) Uani 1 1 d . . . . .
O1 O 0.8497(9) 0.5079(8) 0.3430(4) 0.072(3) Uani 1 1 d . . . . .
N1 N 0.7084(10) 0.3509(10) 0.3180(6) 0.069(4) Uani 1 1 d . . . . .
N2 N 0.7049(9) 0.3952(9) 0.2125(5) 0.066(3) Uani 1 1 d . . . . .
H2N H 0.7524 0.3411 0.1996 0.079 Uiso 1 1 calc R U . . .
N3 N 0.9595(10) 0.6597(9) 0.3729(5) 0.064(4) Uani 1 1 d D . . . .
H3N H 0.917(9) 0.612(9) 0.351(5) 0.077 Uiso 1 1 d D U . . .
N4 N 0.6508(14) 0.6406(13) 0.2893(6) 0.085(5) Uani 1 1 d . . . . .
O2 O 0.7378(10) 0.6225(9) 0.2647(5) 0.091(4) Uani 1 1 d . . . . .
O3 O 0.5952(10) 0.5686(12) 0.3025(5) 0.103(4) Uani 1 1 d . . . . .
O4 O 0.6238(11) 0.7300(11) 0.2986(6) 0.116(5) Uani 1 1 d . . . . .
C1 C 0.8280(11) 0.4859(13) 0.3905(7) 0.064(4) Uani 1 1 d . . . . .
C2 C 0.8709(11) 0.5478(12) 0.4329(6) 0.059(4) Uani 1 1 d . . . . .
C3 C 0.8488(12) 0.5229(12) 0.4855(6) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.8784 0.5639 0.5115 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7863(14) 0.4417(12) 0.4999(6) 0.069(4) Uani 1 1 d . . . . .
C5 C 0.7438(13) 0.3826(13) 0.4590(7) 0.076(5) Uani 1 1 d . . . . .
H5 H 0.7014 0.3262 0.4676 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7615(13) 0.4033(12) 0.4055(6) 0.066(4) Uani 1 1 d . . . . .
C7 C 0.7043(13) 0.3384(12) 0.3673(8) 0.073(5) Uani 1 1 d . . . . .
H7 H 0.6626 0.2849 0.3801 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6476(14) 0.2829(13) 0.2840(7) 0.081(5) Uani 1 1 d . . . . .
H8A H 0.5872 0.2571 0.3028 0.097 Uiso 1 1 calc R U . . .
H8B H 0.6898 0.2233 0.2740 0.097 Uiso 1 1 calc R U . . .
C9 C 0.6127(14) 0.3389(14) 0.2369(7) 0.089(5) Uani 1 1 d . . . . .
H9A H 0.5588 0.3890 0.2460 0.106 Uiso 1 1 calc R U . . .
H9B H 0.5835 0.2897 0.2121 0.106 Uiso 1 1 calc R U . . .
C10 C 0.6673(13) 0.4547(13) 0.1657(7) 0.076(5) Uani 1 1 d . . . . .
H10A H 0.6088 0.4983 0.1758 0.092 Uiso 1 1 calc R U . . .
H10B H 0.6426 0.4055 0.1397 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7521(12) 0.5234(14) 0.1414(7) 0.075(5) Uani 1 1 d . . . . .
H11A H 0.7248 0.5584 0.1108 0.090 Uiso 1 1 calc R U . . .
H11B H 0.7739 0.5763 0.1662 0.090 Uiso 1 1 calc R U . . .
C12 C 0.9366(12) 0.6316(12) 0.4202(7) 0.066(4) Uani 1 1 d . . . . .
H12 H 0.9657 0.6696 0.4474 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7616(16) 0.4172(15) 0.5553(7) 0.086(6) Uani 1 1 d . . . . .
H13 H 0.7953 0.4703 0.5770 0.103 Uiso 1 1 calc R U . . .
C14 C 0.647(2) 0.4227(17) 0.5653(7) 0.114(8) Uani 1 1 d . . . . .
H14A H 0.6336 0.4065 0.6012 0.172 Uiso 1 1 calc R U . . .
H14B H 0.6224 0.4918 0.5577 0.172 Uiso 1 1 calc R U . . .
H14C H 0.6116 0.3733 0.5435 0.172 Uiso 1 1 calc R U . . .
C15 C 0.8053(19) 0.3097(16) 0.5718(7) 0.119(8) Uani 1 1 d . . . . .
H15A H 0.8790 0.3075 0.5651 0.178 Uiso 1 1 calc R U . . .
H15B H 0.7930 0.2991 0.6083 0.178 Uiso 1 1 calc R U . . .
H15C H 0.7712 0.2556 0.5523 0.178 Uiso 1 1 calc R U . . .
N5 N 1.0000 0.5000 0.2500 0.092(9) Uani 1 4 d S T P . .
O5 O 0.940(3) 0.416(2) 0.2527(11) 0.056(7) Uani 0.375 1 d . U P . .
O6 O 0.904(2) 0.489(4) 0.2329(12) 0.067(8) Uani 0.375 1 d . U P . .
Zn2 Zn 0.5000 0.5000 0.0000 0.1117(18) Uani 1 4 d S T P . .
N6 N 0.4329(16) 0.3223(19) 0.0436(11) 0.113(7) Uani 1 1 d . . . . .
O7 O 0.4586(13) 0.3957(15) 0.0721(7) 0.146(6) Uani 1 1 d . . . . .
O8 O 0.4533(15) 0.3336(15) -0.0045(9) 0.152(7) Uani 1 1 d . . . . .
O9 O 0.3951(17) 0.2440(17) 0.0596(12) 0.204(12) Uani 1 1 d . . . . .
N7 N 0.5000 0.0000 0.2281(6) 0.16(2) Uiso 0.5 2 d DGS . P . .
C17 C 0.502(7) 0.024(5) 0.1847(8) 0.10(3) Uiso 0.25 1 d G . P . .
C16 C 0.505(15) 0.054(11) 0.1315(15) 0.32(12) Uiso 0.25 1 d G . P . .


_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 O6 1.94(3) . ?
Zn1 O1 2.003(10) . ?
Zn1 O2 2.063(11) . ?
Zn1 N1 2.085(13) . ?
Zn1 N2 2.113(12) . ?
Zn1 O5 2.20(4) 7_565 ?
Zn1 O5 2.23(4) . ?
O1 C1 1.284(17) . ?
N1 C7 1.277(19) . ?
N1 C8 1.458(19) . ?
N2 C10 1.502(19) . ?
N2 C9 1.518(19) . ?
N2 H2N 0.9800 . ?
N3 C12 1.299(19) . ?
N3 C11 1.443(19) 7_565 ?
N3 H3N 0.99(3) . ?
N4 O3 1.213(16) . ?
N4 O4 1.220(18) . ?
N4 O2 1.301(19) . ?
C1 C6 1.41(2) . ?
C1 C2 1.45(2) . ?
C2 C12 1.40(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 C13 1.49(2) . ?
C5 C6 1.42(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.48(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.48(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.53(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.443(19) 8_645 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 C14 1.49(3) . ?
C13 C15 1.55(3) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N5 O6 1.31(3) . ?
N5 O6 1.31(3) 7_565 ?
N5 O6 1.31(3) 2_765 ?
N5 O6 1.31(3) 8_645 ?
N5 O5 1.33(2) 2_765 ?
N5 O5 1.33(2) 7_565 ?
N5 O5 1.33(2) 8_645 ?
N5 O5 1.33(2) . ?
Zn2 O8 2.217(19) 2_665 ?
Zn2 O8 2.217(19) 4_655 ?
Zn2 O8 2.217(19) 3_565 ?
Zn2 O8 2.217(19) . ?
Zn2 O7 2.34(2) . ?
Zn2 O7 2.34(2) 2_665 ?
Zn2 O7 2.34(2) 3_565 ?
Zn2 O7 2.34(2) 4_655 ?
N6 O9 1.19(3) . ?
N6 O7 1.24(2) . ?
N6 O8 1.27(2) . ?
N7 C17 1.16(3) 2_655 ?
C17 C16 1.4186 . ?

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
O6 Zn1 O1 95.7(10) . . ?
O6 Zn1 O2 90.8(14) . . ?
O1 Zn1 O2 89.9(5) . . ?
O6 Zn1 N1 139.3(14) . . ?
O1 Zn1 N1 85.7(5) . . ?
O2 Zn1 N1 129.9(5) . . ?
O6 Zn1 N2 90.2(11) . . ?
O1 Zn1 N2 167.2(4) . . ?
O2 Zn1 N2 101.4(5) . . ?
N1 Zn1 N2 82.5(5) . . ?
O1 Zn1 O5 79.1(10) . 7_565 ?
O2 Zn1 O5 70.3(8) . 7_565 ?
N1 Zn1 O5 154.9(7) . 7_565 ?
N2 Zn1 O5 110.3(10) . 7_565 ?
O1 Zn1 O5 84.4(8) . . ?
O2 Zn1 O5 120.2(9) . . ?
N1 Zn1 O5 108.9(9) . . ?
N2 Zn1 O5 94.9(8) . . ?
O5 Zn1 O5 50.2(11) 7_565 . ?
C1 O1 Zn1 132.3(9) . . ?
C7 N1 C8 119.8(14) . . ?
C7 N1 Zn1 128.8(11) . . ?
C8 N1 Zn1 111.1(11) . . ?
C10 N2 C9 108.8(13) . . ?
C10 N2 Zn1 122.3(10) . . ?
C9 N2 Zn1 104.9(9) . . ?
C10 N2 H2N 106.7 . . ?
C9 N2 H2N 106.7 . . ?
Zn1 N2 H2N 106.7 . . ?
C12 N3 C11 125.7(14) . 7_565 ?
C12 N3 H3N 103(9) . . ?
C11 N3 H3N 131(9) 7_565 . ?
O3 N4 O4 119.5(19) . . ?
O3 N4 O2 120.2(17) . . ?
O4 N4 O2 120.3(15) . . ?
N4 O2 Zn1 109.6(10) . . ?
O1 C1 C6 123.6(15) . . ?
O1 C1 C2 120.6(14) . . ?
C6 C1 C2 115.7(15) . . ?
C12 C2 C3 120.9(15) . . ?
C12 C2 C1 118.0(15) . . ?
C3 C2 C1 121.0(14) . . ?
C4 C3 C2 123.2(15) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 115.9(15) . . ?
C3 C4 C13 123.0(16) . . ?
C5 C4 C13 121.1(16) . . ?
C4 C5 C6 124.2(15) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C5 120.0(16) . . ?
C1 C6 C7 122.7(15) . . ?
C5 C6 C7 117.2(15) . . ?
N1 C7 C6 124.5(15) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N1 C8 C9 111.2(14) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 N2 109.4(15) . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 113.0(13) . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 109.4(14) 8_645 . ?
N3 C11 H11A 109.8 8_645 . ?
C10 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 8_645 . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C2 124.4(16) . . ?
N3 C12 H12 117.8 . . ?
C2 C12 H12 117.8 . . ?
C14 C13 C4 111.3(16) . . ?
C14 C13 C15 110.6(17) . . ?
C4 C13 C15 111.9(16) . . ?
C14 C13 H13 107.6 . . ?
C4 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 N5 O5 130.0(15) . 2_765 ?
O6 N5 O5 133.2(16) 8_645 2_765 ?
O6 N5 O5 133.2(16) 2_765 7_565 ?
O6 N5 O5 130.0(15) 8_645 7_565 ?
O6 N5 O5 133.2(16) . 8_645 ?
O6 N5 O5 130.0(15) 7_565 8_645 ?
O6 N5 O5 133.2(16) 7_565 . ?
O6 N5 O5 130.0(15) 2_765 . ?
N5 O5 Zn1 108.4(19) . 8_645 ?
N5 O5 Zn1 107(2) . . ?
Zn1 O5 Zn1 144.1(12) 8_645 . ?
N5 O6 Zn1 126(2) . . ?
O8 Zn2 O8 90.15(7) 2_665 4_655 ?
O8 Zn2 O8 90.15(7) 2_665 3_565 ?
O8 Zn2 O8 174.1(13) 4_655 3_565 ?
O8 Zn2 O8 174.1(13) 2_665 . ?
O8 Zn2 O8 90.15(7) 4_655 . ?
O8 Zn2 O8 90.15(7) 3_565 . ?
O8 Zn2 O7 130.5(8) 2_665 . ?
O8 Zn2 O7 91.3(7) 4_655 . ?
O8 Zn2 O7 84.0(7) 3_565 . ?
O8 Zn2 O7 55.4(7) . . ?
O8 Zn2 O7 55.4(7) 2_665 2_665 ?
O8 Zn2 O7 84.0(7) 4_655 2_665 ?
O8 Zn2 O7 91.3(7) 3_565 2_665 ?
O8 Zn2 O7 130.6(8) . 2_665 ?
O7 Zn2 O7 75.7(9) . 2_665 ?
O8 Zn2 O7 84.0(7) 2_665 3_565 ?
O8 Zn2 O7 130.5(8) 4_655 3_565 ?
O8 Zn2 O7 55.4(7) 3_565 3_565 ?
O8 Zn2 O7 91.3(7) . 3_565 ?
O7 Zn2 O7 128.6(5) . 3_565 ?
O7 Zn2 O7 128.6(5) 2_665 3_565 ?
O8 Zn2 O7 91.3(7) 2_665 4_655 ?
O8 Zn2 O7 55.4(7) 4_655 4_655 ?
O8 Zn2 O7 130.5(8) 3_565 4_655 ?
O8 Zn2 O7 84.0(7) . 4_655 ?
O7 Zn2 O7 128.6(5) . 4_655 ?
O7 Zn2 O7 128.6(5) 2_665 4_655 ?
O7 Zn2 O7 75.7(9) 3_565 4_655 ?
O9 N6 O7 123(3) . . ?
O9 N6 O8 121(3) . . ?
O7 N6 O8 116(3) . . ?
N6 O7 Zn2 91.4(17) . . ?
N6 O8 Zn2 96.6(17) . . ?
N7 C17 C16 180.0 . . ?

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
O3 N4 O2 Zn1 -18.4(19) . . . . ?
O4 N4 O2 Zn1 162.4(13) . . . . ?
Zn1 O1 C1 C6 17(3) . . . . ?
Zn1 O1 C1 C2 -161.7(11) . . . . ?
O1 C1 C2 C12 0(2) . . . . ?
C6 C1 C2 C12 -179.3(14) . . . . ?
O1 C1 C2 C3 -178.9(15) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C12 C2 C3 C4 -179.4(16) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C13 -178.7(16) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C13 C4 C5 C6 178.1(16) . . . . ?
O1 C1 C6 C5 178.3(16) . . . . ?
C2 C1 C6 C5 -3(2) . . . . ?
O1 C1 C6 C7 -4(3) . . . . ?
C2 C1 C6 C7 174.7(14) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C4 C5 C6 C7 -175.4(15) . . . . ?
C8 N1 C7 C6 -179.3(14) . . . . ?
Zn1 N1 C7 C6 -6(2) . . . . ?
C1 C6 C7 N1 -1(3) . . . . ?
C5 C6 C7 N1 176.6(16) . . . . ?
C7 N1 C8 C9 147.4(16) . . . . ?
Zn1 N1 C8 C9 -26.9(17) . . . . ?
N1 C8 C9 N2 49.3(18) . . . . ?
C10 N2 C9 C8 -178.1(13) . . . . ?
Zn1 N2 C9 C8 -45.7(14) . . . . ?
C9 N2 C10 C11 174.1(13) . . . . ?
Zn1 N2 C10 C11 51.7(16) . . . . ?
N2 C10 C11 N3 57.7(17) . . . 8_645 ?
C11 N3 C12 C2 177.4(15) 7_565 . . . ?
C3 C2 C12 N3 -179.3(15) . . . . ?
C1 C2 C12 N3 2(2) . . . . ?
C3 C4 C13 C14 120.0(19) . . . . ?
C5 C4 C13 C14 -59(2) . . . . ?
C3 C4 C13 C15 -116(2) . . . . ?
C5 C4 C13 C15 66(2) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.082

