# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_ZnVW12-trz
_database_code_depnum_ccdc_archive 'CCDC 1583784'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N9 O13 V0.25 W3 Zn3, H2 O'
_chemical_formula_sum            'C6 H8 N9 O14 V0.25 W3 Zn3'
_chemical_formula_weight         1190.64
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
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'
'-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                   18.7950(19)
_cell_length_b                   18.7950(19)
_cell_length_c                   12.808(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4524.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.260
_cell_measurement_theta_min      2.898
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.501
_exptl_absorpt_correction_T_max  0.079
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4294
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1853
_reflns_number_total             2088
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.970
_refine_diff_density_min         -6.080
_refine_diff_density_rms         0.478
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+692.7762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O1W(H1W)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
W2 W 0.86805(4) 0.99524(4) 0.30642(6) 0.0218(3) Uani 1 1 d . . . . .
W1 W 0.87256(6) 0.86447(6) 0.5000 0.0331(4) Uani 1 2 d S T P . .
Zn2 Zn 0.71146(13) 0.86042(13) 0.0000 0.0102(5) Uani 1 2 d S T P . .
Zn1 Zn 0.70325(10) 1.01725(9) 0.12838(14) 0.0138(4) Uani 1 1 d . . . . .
V1 V 1.0000 1.0000 0.5000 0.035(2) Uani 1 8 d S T P . .
O2W O 0.6148(8) 1.0368(10) 0.0000 0.023(4) Uani 1 2 d S T P . .
N1 N 0.8065(10) 1.2002(11) 0.0000 0.015(4) Uani 1 2 d S T P . .
O4 O 0.7972(11) 1.1848(11) 0.5000 0.046(6) Uani 1 2 d S T P . .
O3W O 0.7415(8) 0.9607(7) 0.0000 0.010(3) Uani 1 2 d S T P . .
N2 N 0.6560(8) 0.8630(7) 0.1300(12) 0.021(3) Uani 1 1 d . . . . .
N3 N 0.6514(7) 0.9260(7) 0.1823(11) 0.016(3) Uani 1 1 d . . . . .
N4 N 0.6518(7) 1.0832(7) 0.2359(11) 0.016(3) Uani 1 1 d . . . . .
N5 N 0.7515(7) 1.1041(7) 0.0521(11) 0.017(3) Uani 1 1 d . . . . .
O2 O 0.9335(9) 0.9288(9) 0.2518(15) 0.051(4) Uani 1 1 d . U . . .
O1 O 0.9506(10) 0.9487(10) 0.4249(14) 0.056(5) Uani 1 1 d . . . . .
O3 O 0.8314(10) 1.0637(9) 0.3983(14) 0.067(6) Uani 1 1 d . . . . .
O5 O 0.8019(6) 0.9958(8) 0.2167(9) 0.026(3) Uani 1 1 d . . . . .
C1 C 0.6818(9) 1.1141(10) 0.3213(15) 0.027(4) Uani 1 1 d . . . . .
H1 H 0.7285 1.1065 0.3425 0.032 Uiso 1 1 calc R . . . .
C2 C 0.7849(9) 1.1605(9) 0.0801(14) 0.021(4) Uani 1 1 d . . . . .
H2 H 0.7932 1.1725 0.1495 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6084(9) 0.9140(8) 0.2609(13) 0.017(3) Uani 1 1 d . . . . .
H3 H 0.5967 0.9486 0.3100 0.020 Uiso 1 1 calc R . . . .
O6 O 0.8342(11) 0.9259(10) 0.3983(14) 0.067(6) Uani 1 1 d . . . . .
O1W O 0.8944(14) 0.9618(14) 0.0000 0.059(7) Uiso 1 2 d S T P . .
H1W H 0.9023 0.9373 0.0361 0.071 Uiso 1 1 d R . . . .


_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
W2 O2 1.887(17) . ?
W2 O2 1.894(17) 4_575 ?
W2 O1 2.374(17) 4_575 ?
W2 O1 2.340(19) . ?
W2 O3 1.875(15) . ?
W2 O5 1.692(11) . ?
W2 O6 1.868(16) . ?
W1 O4 1.66(2) 3_755 ?
W1 O1 2.364(19) 10_556 ?
W1 O1 2.364(19) . ?
W1 O3 1.875(15) 3_755 ?
W1 O3 1.875(15) 12_756 ?
W1 O6 1.884(15) . ?
W1 O6 1.884(15) 10_556 ?
Zn2 N1 1.94(2) 3_755 ?
Zn2 O3W 1.967(14) . ?
Zn2 N2 1.965(15) . ?
Zn2 N2 1.965(15) 10 ?
Zn1 O2W 2.366(12) . ?
Zn1 O3W 2.086(9) . ?
Zn1 N3 2.089(13) . ?
Zn1 N4 2.090(14) . ?
Zn1 N5 2.107(13) . ?
Zn1 O5 2.210(11) . ?
V1 O1 1.65(2) . ?
V1 O1 1.65(2) 2_775 ?
V1 O1 1.65(2) 10_556 ?
V1 O1 1.65(2) 3_755 ?
V1 O1 1.65(2) 11_576 ?
V1 O1 1.65(2) 12_756 ?
V1 O1 1.65(2) 9_776 ?
V1 O1 1.65(2) 4_575 ?
O2W Zn1 2.366(12) 10 ?
N1 Zn2 1.94(2) 11_575 ?
N1 C2 1.33(2) 10 ?
N1 C2 1.33(2) . ?
O4 W1 1.66(2) 11_576 ?
O3W Zn1 2.086(9) 10 ?
N2 N3 1.363(19) . ?
N2 C1 1.31(2) 15_465 ?
N3 C3 1.31(2) . ?
N4 C1 1.36(2) . ?
N4 C3 1.33(2) 16_655 ?
N5 N5 1.34(3) 10 ?
N5 C2 1.28(2) . ?
O2 W2 1.894(17) 3_755 ?
O1 W2 2.374(17) 3_755 ?
O3 W1 1.875(15) 11_576 ?
C1 N2 1.31(2) 16_655 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 N4 1.33(2) 15_465 ?
C3 H3 0.9300 . ?
O1W H1W 0.6698 . ?

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
O2 W2 O2 86.4(10) . 4_575 ?
O2 W2 O1 95.9(7) 4_575 . ?
O2 W2 O1 96.0(7) . 4_575 ?
O2 W2 O1 63.1(7) 4_575 4_575 ?
O2 W2 O1 63.9(7) . . ?
O1 W2 O1 47.3(9) . 4_575 ?
O3 W2 O2 157.8(9) . . ?
O3 W2 O2 88.2(7) . 4_575 ?
O3 W2 O1 62.6(8) . 4_575 ?
O3 W2 O1 95.3(8) . . ?
O5 W2 O2 100.8(7) . 4_575 ?
O5 W2 O2 103.4(7) . . ?
O5 W2 O1 158.4(7) . . ?
O5 W2 O1 154.2(7) . 4_575 ?
O5 W2 O3 98.8(8) . . ?
O5 W2 O6 100.4(8) . . ?
O6 W2 O2 158.7(9) . 4_575 ?
O6 W2 O2 89.7(7) . . ?
O6 W2 O1 96.6(9) . 4_575 ?
O6 W2 O1 63.7(8) . . ?
O6 W2 O3 87.6(8) . . ?
O4 W1 O1 155.9(5) 3_755 . ?
O4 W1 O1 155.9(5) 3_755 10_556 ?
O4 W1 O3 99.3(9) 3_755 12_756 ?
O4 W1 O3 99.3(9) 3_755 3_755 ?
O4 W1 O6 102.6(9) 3_755 10_556 ?
O4 W1 O6 102.6(9) 3_755 . ?
O1 W1 O1 48.1(9) . 10_556 ?
O3 W1 O1 96.2(9) 3_755 10_556 ?
O3 W1 O1 62.8(8) 3_755 . ?
O3 W1 O1 96.2(9) 12_756 . ?
O3 W1 O1 62.8(8) 12_756 10_556 ?
O3 W1 O3 88.0(11) 12_756 3_755 ?
O3 W1 O6 88.1(7) 12_756 10_556 ?
O3 W1 O6 88.1(7) 3_755 . ?
O3 W1 O6 158.1(10) 12_756 . ?
O3 W1 O6 158.1(10) 3_755 10_556 ?
O6 W1 O1 63.0(8) . . ?
O6 W1 O1 96.3(9) 10_556 . ?
O6 W1 O1 63.0(8) 10_556 10_556 ?
O6 W1 O1 96.3(9) . 10_556 ?
O6 W1 O6 87.5(11) . 10_556 ?
N1 Zn2 O3W 104.7(7) 3_755 . ?
N1 Zn2 N2 117.8(5) 3_755 10 ?
N1 Zn2 N2 117.8(5) 3_755 . ?
N2 Zn2 O3W 97.4(4) 10 . ?
N2 Zn2 O3W 97.4(4) . . ?
N2 Zn2 N2 115.8(9) 10 . ?
O3W Zn1 O2W 76.9(5) . . ?
O3W Zn1 N3 90.1(5) . . ?
O3W Zn1 N4 168.9(5) . . ?
O3W Zn1 N5 83.2(5) . . ?
O3W Zn1 O5 91.2(5) . . ?
N3 Zn1 O2W 91.7(6) . . ?
N3 Zn1 N4 93.0(5) . . ?
N3 Zn1 N5 171.7(5) . . ?
N3 Zn1 O5 94.1(5) . . ?
N4 Zn1 O2W 92.4(5) . . ?
N4 Zn1 N5 92.6(5) . . ?
N4 Zn1 O5 99.2(5) . . ?
N5 Zn1 O2W 82.0(6) . . ?
N5 Zn1 O5 91.0(5) . . ?
O5 Zn1 O2W 166.8(4) . . ?
O1 V1 O1 108.5(13) 12_756 11_576 ?
O1 V1 O1 180.0 2_775 10_556 ?
O1 V1 O1 70.1(6) 2_775 3_755 ?
O1 V1 O1 109.9(6) 2_775 11_576 ?
O1 V1 O1 71.5(13) 12_756 3_755 ?
O1 V1 O1 180.0 3_755 11_576 ?
O1 V1 O1 70.1(6) 9_776 11_576 ?
O1 V1 O1 109.9(6) 12_756 . ?
O1 V1 O1 109.9(6) 9_776 3_755 ?
O1 V1 O1 108.5(13) 2_775 . ?
O1 V1 O1 108.5(13) 4_575 3_755 ?
O1 V1 O1 70.1(6) 3_755 . ?
O1 V1 O1 109.9(6) 10_556 3_755 ?
O1 V1 O1 70.1(6) 12_756 10_556 ?
O1 V1 O1 109.9(6) 4_575 10_556 ?
O1 V1 O1 71.5(13) 4_575 11_576 ?
O1 V1 O1 70.1(6) 9_776 12_756 ?
O1 V1 O1 70.1(6) 10_556 11_576 ?
O1 V1 O1 180.0 12_756 4_575 ?
O1 V1 O1 180.0 9_776 . ?
O1 V1 O1 71.5(13) 9_776 2_775 ?
O1 V1 O1 70.1(6) 4_575 . ?
O1 V1 O1 109.9(6) 12_756 2_775 ?
O1 V1 O1 71.5(13) 10_556 . ?
O1 V1 O1 70.1(6) 4_575 2_775 ?
O1 V1 O1 109.9(6) 11_576 . ?
O1 V1 O1 108.5(13) 9_776 10_556 ?
O1 V1 O1 109.9(6) 9_776 4_575 ?
Zn1 O2W Zn1 88.0(5) 10 . ?
C2 N1 Zn2 129.6(10) 10 11_575 ?
C2 N1 Zn2 129.6(10) . 11_575 ?
C2 N1 C2 100.7(19) . 10 ?
Zn2 O3W Zn1 112.9(5) . 10 ?
Zn2 O3W Zn1 112.9(5) . . ?
Zn1 O3W Zn1 104.0(6) . 10 ?
N3 N2 Zn2 118.1(10) . . ?
C1 N2 Zn2 134.9(12) 15_465 . ?
C1 N2 N3 106.7(14) 15_465 . ?
N2 N3 Zn1 121.4(10) . . ?
C3 N3 Zn1 133.0(11) . . ?
C3 N3 N2 105.5(13) . . ?
C1 N4 Zn1 126.2(11) . . ?
C3 N4 Zn1 131.6(11) 16_655 . ?
C3 N4 C1 102.1(13) 16_655 . ?
N5 N5 Zn1 117.6(4) 10 . ?
C2 N5 Zn1 136.2(12) . . ?
C2 N5 N5 106.2(10) . 10 ?
W2 O2 W2 136.3(11) . 3_755 ?
W2 O1 W2 96.2(7) . 3_755 ?
W2 O1 W1 95.9(7) . . ?
W1 O1 W2 95.6(7) . 3_755 ?
V1 O1 W2 120.4(9) . 3_755 ?
V1 O1 W2 122.2(9) . . ?
V1 O1 W1 120.2(9) . . ?
W2 O3 W1 138.8(12) . 11_576 ?
W2 O5 Zn1 164.8(8) . . ?
N2 C1 N4 111.8(15) 16_655 . ?
N2 C1 H1 124.1 16_655 . ?
N4 C1 H1 124.1 . . ?
N1 C2 H2 123.3 . . ?
N5 C2 N1 113.4(15) . . ?
N5 C2 H2 123.3 . . ?
N3 C3 N4 113.9(14) . 15_465 ?
N3 C3 H3 123.1 . . ?
N4 C3 H3 123.1 15_465 . ?
W2 O6 W1 137.1(12) . . ?

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
Zn2 N1 C2 N5 -178.5(14) 11_575 . . . ?
Zn2 N2 N3 Zn1 -1.2(17) . . . . ?
Zn2 N2 N3 C3 176.1(12) . . . . ?
Zn1 N3 C3 N4 175.9(12) . . . 15_465 ?
Zn1 N4 C1 N2 176.1(12) . . . 16_655 ?
Zn1 N5 C2 N1 179.4(13) . . . . ?
O4 W1 O6 W2 -153.2(16) 3_755 . . . ?
N2 N3 C3 N4 -1(2) . . . 15_465 ?
N5 N5 C2 N1 1.5(17) 10 . . . ?
O2 W2 O2 W2 105.3(13) 4_575 . . 3_755 ?
O2 W2 O3 W1 20(3) . . . 11_576 ?
O2 W2 O3 W1 -55.7(17) 4_575 . . 11_576 ?
O2 W2 O5 Zn1 -91(3) 4_575 . . . ?
O2 W2 O5 Zn1 180(3) . . . . ?
O2 W2 O6 W1 -25(3) 4_575 . . . ?
O2 W2 O6 W1 54.6(16) . . . . ?
O1 W2 O2 W2 42.8(14) 4_575 . . 3_755 ?
O1 W2 O2 W2 6.9(11) . . . 3_755 ?
O1 W2 O3 W1 4.7(14) 4_575 . . 11_576 ?
O1 W2 O3 W1 40.1(17) . . . 11_576 ?
O1 W2 O5 Zn1 -43(4) 4_575 . . . ?
O1 W2 O5 Zn1 128(3) . . . . ?
O1 W2 O6 W1 -41.3(16) 4_575 . . . ?
O1 W2 O6 W1 -6.2(13) . . . . ?
O1 W1 O6 W2 6.2(13) . . . . ?
O1 W1 O6 W2 42.0(17) 10_556 . . . ?
O1 V1 O1 W2 -0.9(12) 4_575 . . . ?
O1 V1 O1 W2 -60.6(8) 2_775 . . . ?
O1 V1 O1 W2 59.7(4) 11_576 . . . ?
O1 V1 O1 W2 -120.3(4) 3_755 . . . ?
O1 V1 O1 W2 -59.7(4) 12_756 . . 3_755 ?
O1 V1 O1 W2 120.3(4) 4_575 . . 3_755 ?
O1 V1 O1 W2 119.4(8) 10_556 . . . ?
O1 V1 O1 W2 60.6(8) 2_775 . . 3_755 ?
O1 V1 O1 W2 179.1(12) 12_756 . . . ?
O1 V1 O1 W2 0.9(11) 3_755 . . 3_755 ?
O1 V1 O1 W2 -179.1(11) 11_576 . . 3_755 ?
O1 V1 O1 W2 -119.4(8) 10_556 . . 3_755 ?
O1 V1 O1 W1 -1.2(13) 10_556 . . . ?
O1 V1 O1 W1 58.6(13) 12_756 . . . ?
O1 V1 O1 W1 -121.4(13) 4_575 . . . ?
O1 V1 O1 W1 119.1(13) 3_755 . . . ?
O1 V1 O1 W1 -60.9(13) 11_576 . . . ?
O1 V1 O1 W1 178.8(13) 2_775 . . . ?
O3 W2 O2 W2 29(3) . . . 3_755 ?
O3 W2 O5 Zn1 -2(3) . . . . ?
O3 W2 O6 W1 -103.4(17) . . . . ?
O3 W1 O6 W2 -54.0(17) 3_755 . . . ?
O3 W1 O6 W2 26(3) 12_756 . . . ?
O5 W2 O2 W2 -154.4(12) . . . 3_755 ?
O5 W2 O3 W1 -156.4(16) . . . 11_576 ?
O5 W2 O6 W1 158.2(15) . . . . ?
C1 N2 N3 Zn1 -175.6(13) 15_465 . . . ?
C1 N2 N3 C3 2(2) 15_465 . . . ?
C2 N1 C2 N5 -2(3) 10 . . . ?
C3 N4 C1 N2 -1(2) 16_655 . . 16_655 ?
O6 W2 O2 W2 -53.8(15) . . . 3_755 ?
O6 W2 O3 W1 103.4(18) . . . 11_576 ?
O6 W2 O5 Zn1 88(3) . . . . ?
O6 W1 O6 W2 104.5(12) 10_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zn-trz
_database_code_depnum_ccdc_archive 'CCDC 1851043'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 N6 Zn'
_chemical_formula_sum            'C4 N6 Zn'
_chemical_formula_weight         197.49

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   7.6129(9)
_cell_length_b                   9.9821(11)
_cell_length_c                   17.5064(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1330.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7601
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      27.621

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_F_000             768.0
_exptl_transmission_factor_min   0.259
_exptl_transmission_factor_max   0.485
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7601
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1630
_reflns_number_gt                1417
_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_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0882P)²+13.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1621
_refine_ls_number_parameters     125
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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 0.01091(11) 0.2500 0.73721(5) 0.0156(3) Uani 1 2 d S T P . .
Zn2 Zn -0.15178(12) 0.7500 0.91918(5) 0.0191(3) Uani 1 2 d S T P . .
N3 N -0.1598(9) 0.2500 0.6420(4) 0.0236(14) Uani 1 2 d S T P . .
N4 N 0.1796(6) 0.0982(5) 0.6909(3) 0.0212(10) Uani 1 1 d . . . . .
N6 N -0.2106(10) 0.7500 1.0293(4) 0.0223(14) Uani 1 2 d S T P . .
N5 N -0.2051(6) 0.5830(5) 0.8614(3) 0.0221(10) Uani 1 1 d . . . . .
N1 N -0.1458(6) 0.4051(5) 0.7902(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.1617(8) 0.2500 0.8454(4) 0.0234(14) Uani 1 2 d S T P . .
C3 C -0.3634(12) 0.7500 1.0669(5) 0.0277(18) Uani 1 2 d S T P . .
C2 C -0.3499(8) 0.5097(6) 0.8511(3) 0.0265(12) Uani 1 1 d . . . . .
C1 C -0.0829(8) 0.5146(6) 0.8228(4) 0.0279(13) Uani 1 1 d . . . . .
C4 C 0.0905(11) 0.2500 0.9150(4) 0.0271(18) Uani 1 2 d S T P . .
N9 N 0.2475(13) 0.6603(15) 0.8977(17) 0.50(8) Uani 0.5 1 d G U P . .
C5 C 0.3844(13) 0.7287(14) 0.9179(7) 0.022(4) Uani 0.5 1 d G U P . .
N8 N 0.3307(18) 0.841(2) 0.947(2) 0.41(5) Uani 0.5 1 d G U P . .
C6 C 0.1607(19) 0.842(2) 0.945(2) 0.166(18) Uani 0.5 1 d G U P . .
N7 N 0.1111(15) 0.7213(11) 0.9135(11) 0.062(5) Uani 0.5 1 d G U 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 N3 2.114(7) . ?
Zn1 N4 2.145(5) 8_565 ?
Zn1 N4 2.145(5) . ?
Zn1 N1 2.164(5) 8_565 ?
Zn1 N1 2.164(5) . ?
Zn1 N2 2.215(7) . ?
Zn2 N6 1.979(6) . ?
Zn2 N5 1.991(5) . ?
Zn2 N5 1.991(5) 8_575 ?
Zn2 N7 2.024(12) . ?
Zn2 N7 2.024(13) 8_575 ?
Zn2 C6 2.588(19) 8_575 ?
Zn2 C6 2.588(15) . ?
N3 C3 1.327(10) 2_464 ?
N3 N2 1.377(9) 6_557 ?
N4 C2 1.325(7) 3_556 ?
N4 N1 1.370(6) 3_556 ?
N6 C3 1.336(11) . ?
N6 C4 1.337(11) 5_567 ?
N5 C2 1.335(8) . ?
N5 C1 1.338(8) . ?
N1 C1 1.323(7) . ?
N1 N4 1.370(6) 3_456 ?
N2 C4 1.332(10) . ?
N2 N3 1.377(9) 6_657 ?
C3 N3 1.326(10) 2_465 ?
C2 N4 1.325(7) 3_456 ?
C4 N6 1.337(11) 5_567 ?
N9 C6 1.057(8) 8_575 ?
N9 N8 1.070(8) 8_575 ?
N9 N7 1.235(9) . ?
N9 C5 1.295(10) . ?
N9 C5 1.56(2) 8_575 ?
N9 N7 1.598(17) 8_575 ?
N9 N9 1.79(3) 8_575 ?
C5 C5 0.42(3) 8_575 ?
C5 N8 0.95(3) 8_575 ?
C5 N8 1.295(10) . ?
C5 N9 1.56(2) 8_575 ?
C5 C6 1.901(18) 8_575 ?
N8 C5 0.95(2) 8_575 ?
N8 N9 1.07(5) 8_575 ?
N8 C6 1.295(10) . ?
N8 N8 1.81(4) 8_575 ?
N8 N7 1.877(18) 8_575 ?
C6 N7 0.914(19) 8_575 ?
C6 N9 1.06(6) 8_575 ?
C6 N7 1.373(10) . ?
C6 C6 1.83(4) 8_575 ?
C6 C5 1.90(2) 8_575 ?
N7 N7 0.57(2) 8_575 ?
N7 C6 0.91(3) 8_575 ?
N7 N9 1.598(17) 8_575 ?
N7 N8 1.877(17) 8_575 ?

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
N3 Zn1 N4 94.02(18) . 8_565 ?
N3 Zn1 N4 94.02(18) . . ?
N4 Zn1 N4 89.9(3) 8_565 . ?
N3 Zn1 N1 89.95(18) . 8_565 ?
N4 Zn1 N1 175.98(18) 8_565 8_565 ?
N4 Zn1 N1 89.25(18) . 8_565 ?
N3 Zn1 N1 89.95(18) . . ?
N4 Zn1 N1 89.25(18) 8_565 . ?
N4 Zn1 N1 175.98(18) . . ?
N1 Zn1 N1 91.4(3) 8_565 . ?
N3 Zn1 N2 173.3(3) . . ?
N4 Zn1 N2 90.75(17) 8_565 . ?
N4 Zn1 N2 90.74(17) . . ?
N1 Zn1 N2 85.35(17) 8_565 . ?
N1 Zn1 N2 85.35(17) . . ?
N6 Zn2 N5 116.64(16) . . ?
N6 Zn2 N5 116.64(16) . 8_575 ?
N5 Zn2 N5 113.7(3) . 8_575 ?
N6 Zn2 N7 105.8(6) . . ?
N5 Zn2 N7 93.3(4) . . ?
N5 Zn2 N7 107.2(4) 8_575 . ?
N6 Zn2 N7 105.8(6) . 8_575 ?
N5 Zn2 N7 107.2(4) . 8_575 ?
N5 Zn2 N7 93.3(4) 8_575 8_575 ?
N7 Zn2 N7 16.3(6) . 8_575 ?
N6 Zn2 C6 92.2(8) . 8_575 ?
N5 Zn2 C6 88.8(3) . 8_575 ?
N5 Zn2 C6 124.8(7) 8_575 8_575 ?
N7 Zn2 C6 18.1(7) . 8_575 ?
N7 Zn2 C6 31.8(8) 8_575 8_575 ?
N6 Zn2 C6 92.2(9) . . ?
N5 Zn2 C6 124.8(4) . . ?
N5 Zn2 C6 88.8(8) 8_575 . ?
N7 Zn2 C6 31.8(4) . . ?
N7 Zn2 C6 18.1(5) 8_575 . ?
C6 Zn2 C6 41.4(9) 8_575 . ?
C3 N3 N2 106.8(7) 2_464 6_557 ?
C3 N3 Zn1 134.4(6) 2_464 . ?
N2 N3 Zn1 118.7(5) 6_557 . ?
C2 N4 N1 106.2(5) 3_556 3_556 ?
C2 N4 Zn1 133.1(4) 3_556 . ?
N1 N4 Zn1 120.5(3) 3_556 . ?
C3 N6 C4 103.7(6) . 5_567 ?
C3 N6 Zn2 132.6(6) . . ?
C4 N6 Zn2 123.8(6) 5_567 . ?
C2 N5 C1 103.1(5) . . ?
C2 N5 Zn2 134.1(4) . . ?
C1 N5 Zn2 122.8(4) . . ?
C1 N1 N4 105.5(5) . 3_456 ?
C1 N1 Zn1 125.2(4) . . ?
N4 N1 Zn1 128.4(4) 3_456 . ?
C4 N2 N3 104.8(6) . 6_657 ?
C4 N2 Zn1 124.8(5) . . ?
N3 N2 Zn1 130.4(5) 6_657 . ?
N3 C3 N6 111.9(7) 2_465 . ?
N4 C2 N5 112.4(5) 3_456 . ?
N1 C1 N5 112.8(5) . . ?
N2 C4 N6 112.9(7) . 5_567 ?
C6 N9 N8 75.02(6) 8_575 8_575 ?
C6 N9 N7 46.2(17) 8_575 . ?
N8 N9 N7 108.8(13) 8_575 . ?
C6 N9 C5 107.5(13) 8_575 . ?
N8 N9 C5 46.3(19) 8_575 . ?
N7 N9 C5 110.8 . . ?
C6 N9 C5 104.7(18) 8_575 8_575 ?
N8 N9 C5 55(2) 8_575 8_575 ?
N7 N9 C5 99.3(7) . 8_575 ?
C5 N9 C5 13.4(8) . 8_575 ?
C6 N9 N7 58(2) 8_575 8_575 ?
N8 N9 N7 104.6(19) 8_575 8_575 ?
N7 N9 N7 18.2(5) . 8_575 ?
C5 N9 N7 94.9(5) . 8_575 ?
C5 N9 N7 82.5(9) 8_575 8_575 ?
C6 N9 N9 91.0(12) 8_575 8_575 ?
N8 N9 N9 90.6(13) 8_575 8_575 ?
N7 N9 N9 60.5(8) . 8_575 ?
C5 N9 N9 58.2(8) . 8_575 ?
C5 N9 N9 44.8(8) 8_575 8_575 ?
N7 N9 N9 42.3(8) 8_575 8_575 ?
C5 C5 N8 136.7(19) 8_575 8_575 ?
C5 C5 N8 30.3 8_575 . ?
N8 C5 N8 106.5(19) 8_575 . ?
C5 C5 N9 121.8 8_575 . ?
N8 C5 N9 54.3(4) 8_575 . ?
N8 C5 N9 108.0 . . ?
C5 C5 N9 44.8(13) 8_575 8_575 ?
N8 C5 N9 110.6(9) 8_575 8_575 ?
N8 C5 N9 43(2) . 8_575 ?
N9 C5 N9 77.0(12) . 8_575 ?
C5 C5 C6 111.7(13) 8_575 8_575 ?
N8 C5 C6 38.2(5) 8_575 8_575 ?
N8 C5 C6 86.5(12) . 8_575 ?
N9 C5 C6 32.0(5) . 8_575 ?
N9 C5 C6 73.7(8) 8_575 8_575 ?
C5 N8 N9 79(3) 8_575 8_575 ?
C5 N8 C5 13.0(12) 8_575 . ?
N9 N8 C5 82(2) 8_575 . ?
C5 N8 C6 114.7(6) 8_575 . ?
N9 N8 C6 52(2) 8_575 . ?
C5 N8 C6 108.0 . . ?
C5 N8 N8 43.3(12) 8_575 8_575 ?
N9 N8 N8 89.4(16) 8_575 8_575 ?
C5 N8 N8 30.3 . 8_575 ?
C6 N8 N8 90.4 . 8_575 ?
C5 N8 N7 88.6(8) 8_575 8_575 ?
N9 N8 N7 38.5(13) 8_575 8_575 ?
C5 N8 N7 82.7(6) . 8_575 ?
C6 N8 N7 26.1(5) . 8_575 ?
N8 N8 N7 70.7(7) 8_575 8_575 ?
N7 C6 N9 77(2) 8_575 8_575 ?
N7 C6 N8 115.2(5) 8_575 . ?
N9 C6 N8 53(2) 8_575 . ?
N7 C6 N7 17.7(10) 8_575 . ?
N9 C6 N7 81(2) 8_575 . ?
N8 C6 N7 106.3 . . ?
N7 C6 C6 46.7(10) 8_575 8_575 ?
N9 C6 C6 89.0(16) 8_575 8_575 ?
N8 C6 C6 89.6 . 8_575 ?
N7 C6 C6 29.0 . 8_575 ?
N7 C6 C5 88.2(8) 8_575 8_575 ?
N9 C6 C5 40.5(12) 8_575 8_575 ?
N8 C6 C5 27.1(6) . 8_575 ?
N7 C6 C5 79.9(7) . 8_575 ?
C6 C6 C5 68.3(8) 8_575 8_575 ?
N7 C6 Zn2 43.5(6) 8_575 . ?
N9 C6 Zn2 116(3) 8_575 . ?
N8 C6 Zn2 157.2(6) . . ?
N7 C6 Zn2 50.9(6) . . ?
C6 C6 Zn2 69.3(6) 8_575 . ?
C5 C6 Zn2 130.6(8) 8_575 . ?
N7 N7 C6 133(2) 8_575 8_575 ?
N7 N7 N9 119.5 8_575 . ?
C6 N7 N9 56.5(4) 8_575 . ?
N7 N7 C6 29.0 8_575 . ?
C6 N7 C6 104(2) 8_575 . ?
N9 N7 C6 106.8 . . ?
N7 N7 N9 42.3(13) 8_575 8_575 ?
C6 N7 N9 110.0(9) 8_575 8_575 ?
N9 N7 N9 77.2(13) . 8_575 ?
C6 N7 N9 41(2) . 8_575 ?
N7 N7 N8 109.3(13) 8_575 8_575 ?
C6 N7 N8 38.6(5) 8_575 8_575 ?
N9 N7 N8 32.7(6) . 8_575 ?
C6 N7 N8 85.3(13) . 8_575 ?
N9 N7 N8 73.7(8) 8_575 8_575 ?
N7 N7 Zn2 81.9(7) 8_575 . ?
C6 N7 Zn2 118.4(12) 8_575 . ?
N9 N7 Zn2 155.8(8) . . ?
C6 N7 Zn2 97.4(8) . . ?
N9 N7 Zn2 123.1(8) 8_575 . ?
N8 N7 Zn2 155.8(11) 8_575 . ?

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
C4 N6 C3 N3 0.000(5) 5_567 . . 2_465 ?
Zn2 N6 C3 N3 180.000(4) . . . 2_465 ?
C1 N5 C2 N4 0.4(7) . . . 3_456 ?
Zn2 N5 C2 N4 -177.9(4) . . . 3_456 ?
N4 N1 C1 N5 -0.2(7) 3_456 . . . ?
Zn1 N1 C1 N5 -170.1(4) . . . . ?
C2 N5 C1 N1 -0.1(7) . . . . ?
Zn2 N5 C1 N1 178.4(4) . . . . ?
N3 N2 C4 N6 0.000(4) 6_657 . . 5_567 ?
Zn1 N2 C4 N6 180.000(3) . . . 5_567 ?
C6 N9 C5 C5 -80(2) 8_575 . . 8_575 ?
N8 N9 C5 C5 -128(2) 8_575 . . 8_575 ?
N7 N9 C5 C5 -31.0 . . . 8_575 ?
N7 N9 C5 C5 -21.9(3) 8_575 . . 8_575 ?
N9 N9 C5 C5 0(2) 8_575 . . 8_575 ?
C6 N9 C5 N8 47.5(11) 8_575 . . 8_575 ?
N7 N9 C5 N8 97(2) . . . 8_575 ?
C5 N9 C5 N8 128(2) 8_575 . . 8_575 ?
N7 N9 C5 N8 106(2) 8_575 . . 8_575 ?
N9 N9 C5 N8 127.5(15) 8_575 . . 8_575 ?
C6 N9 C5 N8 -50(2) 8_575 . . . ?
N8 N9 C5 N8 -98(2) 8_575 . . . ?
N7 N9 C5 N8 -1.1 . . . . ?
C5 N9 C5 N8 29.9 8_575 . . . ?
N7 N9 C5 N8 7.9(3) 8_575 . . . ?
N9 N9 C5 N8 30(2) 8_575 . . . ?
C6 N9 C5 N9 -80.0(11) 8_575 . . 8_575 ?
N8 N9 C5 N9 -127.5(15) 8_575 . . 8_575 ?
N7 N9 C5 N9 -31(2) . . . 8_575 ?
C5 N9 C5 N9 0(2) 8_575 . . 8_575 ?
N7 N9 C5 N9 -22(2) 8_575 . . 8_575 ?
N8 N9 C5 C6 -47.5(11) 8_575 . . 8_575 ?
N7 N9 C5 C6 49(2) . . . 8_575 ?
C5 N9 C5 C6 80(2) 8_575 . . 8_575 ?
N7 N9 C5 C6 58(2) 8_575 . . 8_575 ?
N9 N9 C5 C6 80.0(11) 8_575 . . 8_575 ?
N8 C5 N8 C5 179.99(7) 8_575 . . 8_575 ?
N9 C5 N8 C5 -122.9 . . . 8_575 ?
N9 C5 N8 C5 -77.3(15) 8_575 . . 8_575 ?
C6 C5 N8 C5 -147.0(4) 8_575 . . 8_575 ?
C5 C5 N8 N9 77.3(14) 8_575 . . 8_575 ?
N8 C5 N8 N9 -102.7(15) 8_575 . . 8_575 ?
N9 C5 N8 N9 -45.7(15) . . . 8_575 ?
C6 C5 N8 N9 -69.7(11) 8_575 . . 8_575 ?
C5 C5 N8 C6 122.9 8_575 . . . ?
N8 C5 N8 C6 -57.1 8_575 . . . ?
N9 C5 N8 C6 0.0 . . . . ?
N9 C5 N8 C6 45.7(15) 8_575 . . . ?
C6 C5 N8 C6 -24.1(4) 8_575 . . . ?
C5 C5 N8 N8 -180.0 8_575 . . 8_575 ?
N9 C5 N8 N8 57.1 . . . 8_575 ?
N9 C5 N8 N8 102.7(15) 8_575 . . 8_575 ?
C6 C5 N8 N8 33.0(4) 8_575 . . 8_575 ?
C5 C5 N8 N7 116.2(3) 8_575 . . 8_575 ?
N8 C5 N8 N7 -63.8(3) 8_575 . . 8_575 ?
N9 C5 N8 N7 -6.8(3) . . . 8_575 ?
N9 C5 N8 N7 38.9(14) 8_575 . . 8_575 ?
C6 C5 N8 N7 -30.8(4) 8_575 . . 8_575 ?
C5 N8 C6 N7 -3.4(15) 8_575 . . 8_575 ?
N9 N8 C6 N7 48.6(18) 8_575 . . 8_575 ?
C5 N8 C6 N7 -15.4(10) . . . 8_575 ?
N8 N8 C6 N7 -40.4(10) 8_575 . . 8_575 ?
C5 N8 C6 N9 -52.0(17) 8_575 . . 8_575 ?
C5 N8 C6 N9 -64(2) . . . 8_575 ?
N8 N8 C6 N9 -89(2) 8_575 . . 8_575 ?
N7 N8 C6 N9 -48.6(18) 8_575 . . 8_575 ?
C5 N8 C6 N7 13.0(12) 8_575 . . . ?
N9 N8 C6 N7 65(2) 8_575 . . . ?
C5 N8 C6 N7 1.0 . . . . ?
N8 N8 C6 N7 -24.0 8_575 . . . ?
N7 N8 C6 N7 16.4(10) 8_575 . . . ?
C5 N8 C6 C6 37.0(12) 8_575 . . 8_575 ?
N9 N8 C6 C6 89(2) 8_575 . . 8_575 ?
C5 N8 C6 C6 25.0 . . . 8_575 ?
N8 N8 C6 C6 0.0 8_575 . . 8_575 ?
N7 N8 C6 C6 40.4(10) 8_575 . . 8_575 ?
N9 N8 C6 C5 52.0(17) 8_575 . . 8_575 ?
C5 N8 C6 C5 -12.0(12) . . . 8_575 ?
N8 N8 C6 C5 -37.0(12) 8_575 . . 8_575 ?
N7 N8 C6 C5 3.4(15) 8_575 . . 8_575 ?
C5 N8 C6 Zn2 15(2) 8_575 . . . ?
N9 N8 C6 Zn2 67(3) 8_575 . . . ?
C5 N8 C6 Zn2 3(2) . . . . ?
N8 N8 C6 Zn2 -22(2) 8_575 . . . ?
N7 N8 C6 Zn2 18(2) 8_575 . . . ?
C6 N9 N7 N7 125(2) 8_575 . . 8_575 ?
N8 N9 N7 N7 80(2) 8_575 . . 8_575 ?
C5 N9 N7 N7 30.2 . . . 8_575 ?
C5 N9 N7 N7 23.3(4) 8_575 . . 8_575 ?
N9 N9 N7 N7 0(2) 8_575 . . 8_575 ?
N8 N9 N7 C6 -45.2(12) 8_575 . . 8_575 ?
C5 N9 N7 C6 -95(2) . . . 8_575 ?
C5 N9 N7 C6 -101(2) 8_575 . . 8_575 ?
N7 N9 N7 C6 -125(2) 8_575 . . 8_575 ?
N9 N9 N7 C6 -124.8(12) 8_575 . . 8_575 ?
C6 N9 N7 C6 96(2) 8_575 . . . ?
N8 N9 N7 C6 51(2) 8_575 . . . ?
C5 N9 N7 C6 1.7 . . . . ?
C5 N9 N7 C6 -5.2(4) 8_575 . . . ?
N7 N9 N7 C6 -28.5 8_575 . . . ?
N9 N9 N7 C6 -28(2) 8_575 . . . ?
C6 N9 N7 N9 124.8(12) 8_575 . . 8_575 ?
N8 N9 N7 N9 79.6(13) 8_575 . . 8_575 ?
C5 N9 N7 N9 30(2) . . . 8_575 ?
C5 N9 N7 N9 23(2) 8_575 . . 8_575 ?
N7 N9 N7 N9 0(2) 8_575 . . 8_575 ?
C6 N9 N7 N8 45.2(12) 8_575 . . 8_575 ?
C5 N9 N7 N8 -49(2) . . . 8_575 ?
C5 N9 N7 N8 -56(2) 8_575 . . 8_575 ?
N7 N9 N7 N8 -80(2) 8_575 . . 8_575 ?
N9 N9 N7 N8 -79.6(12) 8_575 . . 8_575 ?
C6 N9 N7 Zn2 -85(4) 8_575 . . . ?
N8 N9 N7 Zn2 -131(3) 8_575 . . . ?
C5 N9 N7 Zn2 180(2) . . . . ?
C5 N9 N7 Zn2 173(2) 8_575 . . . ?
N7 N9 N7 Zn2 150(2) 8_575 . . . ?
N9 N9 N7 Zn2 150(3) 8_575 . . . ?
N9 C6 N7 N7 -75.8(15) 8_575 . . 8_575 ?
N8 C6 N7 N7 -122.9 . . . 8_575 ?
C6 C6 N7 N7 180.0 8_575 . . 8_575 ?
C5 C6 N7 N7 -116.9(4) 8_575 . . 8_575 ?
Zn2 C6 N7 N7 58.1(10) . . . 8_575 ?
N7 C6 N7 C6 180.00(8) 8_575 . . 8_575 ?
N9 C6 N7 C6 104.2(15) 8_575 . . 8_575 ?
N8 C6 N7 C6 57.1 . . . 8_575 ?
C5 C6 N7 C6 63.1(4) 8_575 . . 8_575 ?
Zn2 C6 N7 C6 -121.9(10) . . . 8_575 ?
N7 C6 N7 N9 121.2 8_575 . . . ?
N9 C6 N7 N9 45.4(15) 8_575 . . . ?
N8 C6 N7 N9 -1.7 . . . . ?
C6 C6 N7 N9 -58.8 8_575 . . . ?
C5 C6 N7 N9 4.3(4) 8_575 . . . ?
Zn2 C6 N7 N9 179.3(10) . . . . ?
N7 C6 N7 N9 75.8(16) 8_575 . . 8_575 ?
N8 C6 N7 N9 -47.1(15) . . . 8_575 ?
C6 C6 N7 N9 -104.2(15) 8_575 . . 8_575 ?
C5 C6 N7 N9 -41.1(14) 8_575 . . 8_575 ?
Zn2 C6 N7 N9 133.9(18) . . . 8_575 ?
N7 C6 N7 N8 146.1(4) 8_575 . . 8_575 ?
N9 C6 N7 N8 70.3(12) 8_575 . . 8_575 ?
N8 C6 N7 N8 23.2(4) . . . 8_575 ?
C6 C6 N7 N8 -33.9(4) 8_575 . . 8_575 ?
C5 C6 N7 N8 29.2(4) 8_575 . . 8_575 ?
Zn2 C6 N7 N8 -155.8(10) . . . 8_575 ?
N7 C6 N7 Zn2 -58.1(10) 8_575 . . . ?
N9 C6 N7 Zn2 -133.9(18) 8_575 . . . ?
N8 C6 N7 Zn2 179.1(10) . . . . ?
C6 C6 N7 Zn2 121.9(10) 8_575 . . . ?
C5 C6 N7 Zn2 -175.0(10) 8_575 . . . ?

_refine_diff_density_max         3.332
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.202



