# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_150421a_0m
_database_code_depnum_ccdc_archive 'CCDC 1444495'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H8 Dy0.50 N8 O12 Zn2'
_chemical_formula_weight         716.29

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   I222

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   10.6590(19)
_cell_length_b                   12.327(2)
_cell_length_c                   18.406(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2418.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2794
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.46

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8319
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.56
_reflns_number_total             2789
_reflns_number_gt                2699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0928P)²+1.4334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         2789
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3' N 0.231(2) 0.0107(19) 0.3505(10) 0.082(7) Uiso 0.603(19) 1 d PG A 2
C6' C 0.345(2) -0.041(3) 0.3712(19) 0.19(2) Uiso 0.603(19) 1 d PG A 2
H6' H 0.4251 -0.0166 0.3605 0.222 Uiso 0.603(19) 1 calc PR A 2
N4' N 0.314(3) -0.136(2) 0.411(2) 0.19(2) Uiso 0.603(19) 1 d PG A 2
C8' C 0.181(3) -0.1427(19) 0.4152(16) 0.114(11) Uiso 0.603(19) 1 d PG A 2
H8' H 0.1353 -0.1970 0.4383 0.137 Uiso 0.603(19) 1 calc PR A 2
C7' C 0.130(2) -0.052(3) 0.3776(18) 0.19(2) Uiso 0.603(19) 1 d PG A 2
H7' H 0.0448 -0.0370 0.3718 0.224 Uiso 0.603(19) 1 calc PR A 2
N3 N 0.264(2) 0.0145(14) 0.3582(10) 0.044(6) Uiso 0.397(19) 1 d PG A 1
C7 C 0.237(3) 0.0118(15) 0.4337(10) 0.090(11) Uiso 0.397(19) 1 d PG A 1
H7 H 0.2193 0.0715 0.4629 0.108 Uiso 0.397(19) 1 calc PR A 1
C8 C 0.241(3) -0.0980(18) 0.4568(10) 0.071(9) Uiso 0.397(19) 1 d PG A 1
H8 H 0.2265 -0.1229 0.5038 0.085 Uiso 0.397(19) 1 calc PR A 1
N4 N 0.271(3) -0.1632(13) 0.3956(14) 0.083(9) Uiso 0.397(19) 1 d PG A 1
C6 C 0.285(3) -0.0937(17) 0.3347(10) 0.086(12) Uiso 0.397(19) 1 d PG A 1
H6 H 0.3049 -0.1152 0.2876 0.104 Uiso 0.397(19) 1 calc PR A 1
C1 C 0.1349(8) 0.2941(7) 0.3980(5) 0.0402(19) Uani 1 1 d . . .
C2 C 0.0516(9) 0.2914(9) 0.3323(5) 0.0373(19) Uani 1 1 d . . .
C3 C 0.001(2) 0.2329(9) 0.2255(5) 0.063(2) Uani 1 1 d . . .
H3 H 0.0032 0.1947 0.1819 0.076 Uiso 1 1 calc R . .
C4 C -0.0563(9) 0.3408(9) 0.3106(5) 0.039(2) Uani 1 1 d . . .
C5 C -0.1502(8) 0.4133(8) 0.3448(5) 0.0400(19) Uani 1 1 d . . .
Dy1 Dy 0.0000 0.5000 0.5000 0.02363(18) Uani 1 4 d S . .
N1 N 0.0890(8) 0.2231(8) 0.2781(5) 0.053(2) Uani 1 1 d . A .
N2 N -0.0872(8) 0.3029(8) 0.2430(5) 0.051(2) Uani 1 1 d . . .
O1 O 0.2354(7) 0.2419(8) 0.3931(4) 0.074(3) Uani 1 1 d . A .
O2 O 0.1056(6) 0.3460(5) 0.4526(3) 0.0398(13) Uani 1 1 d . . .
O3 O -0.1341(5) 0.4457(5) 0.4087(3) 0.0397(13) Uani 1 1 d . . .
O4 O -0.2463(7) 0.4357(6) 0.3081(4) 0.0539(17) Uani 1 1 d . . .
Zn1 Zn 0.24940(12) 0.14276(12) 0.29622(7) 0.0595(4) Uani 1 1 d . . .
O8 O 0.55(2) 0.212(11) 0.544(9) 1.34(14) Uiso 1 1 d . . .
O11 O 0.629(3) 0.348(2) 0.4853(19) 0.227(10) Uiso 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
N3' C6' 1.4200 . ?
N3' C7' 1.4200 . ?
N3' Zn1 1.92(2) . ?
C6' N4' 1.4200 . ?
C6' H6' 0.9300 . ?
N4' C8' 1.4200 . ?
C8' C7' 1.4200 . ?
C8' H8' 0.9300 . ?
C7' H7' 0.9300 . ?
N3 C6 1.4200 . ?
N3 C7 1.4200 . ?
N3 Zn1 1.956(16) . ?
C7 C8 1.4200 . ?
C7 H7 0.9300 . ?
C8 N4 1.4200 . ?
C8 H8 0.9300 . ?
N4 C6 1.4200 . ?
C6 H6 0.9300 . ?
C1 O2 1.232(10) . ?
C1 O1 1.253(11) . ?
C1 C2 1.501(13) . ?
C2 C4 1.361(12) . ?
C2 N1 1.365(11) . ?
C3 N2 1.318(19) . ?
C3 N1 1.351(19) . ?
C3 H3 0.9300 . ?
C4 N2 1.370(11) . ?
C4 C5 1.481(13) . ?
C5 O3 1.252(10) . ?
C5 O4 1.259(11) . ?
Dy1 O3 2.306(5) . ?
Dy1 O3 2.306(5) 2_565 ?
Dy1 O3 2.306(5) 4_556 ?
Dy1 O3 2.306(5) 3_566 ?
Dy1 O2 2.373(6) 2_565 ?
Dy1 O2 2.373(6) 4_556 ?
Dy1 O2 2.373(6) 3_566 ?
Dy1 O2 2.373(6) . ?
N1 Zn1 2.004(9) . ?
N2 Zn1 2.001(9) 7_455 ?
O1 Zn1 2.166(7) . ?
O4 Zn1 2.150(6) 7_455 ?
Zn1 N2 2.001(9) 7 ?
Zn1 O4 2.150(6) 7 ?

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
C6' N3' C7' 108.0 . . ?
C6' N3' Zn1 115.5(16) . . ?
C7' N3' Zn1 136.5(16) . . ?
N3' C6' N4' 108.0 . . ?
N3' C6' H6' 126.0 . . ?
N4' C6' H6' 126.0 . . ?
C8' N4' C6' 108.0 . . ?
C7' C8' N4' 108.0 . . ?
C7' C8' H8' 126.0 . . ?
N4' C8' H8' 126.0 . . ?
C8' C7' N3' 108.0 . . ?
C8' C7' H7' 126.0 . . ?
N3' C7' H7' 126.0 . . ?
C6 N3 C7 108.0 . . ?
C6 N3 Zn1 126.4(12) . . ?
C7 N3 Zn1 125.0(12) . . ?
C8 C7 N3 108.0 . . ?
C8 C7 H7 126.0 . . ?
N3 C7 H7 126.0 . . ?
N4 C8 C7 108.0 . . ?
N4 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C6 N4 C8 108.0 . . ?
N4 C6 N3 108.0 . . ?
N4 C6 H6 126.0 . . ?
N3 C6 H6 126.0 . . ?
O2 C1 O1 122.9(9) . . ?
O2 C1 C2 121.3(8) . . ?
O1 C1 C2 115.8(7) . . ?
C4 C2 N1 108.0(9) . . ?
C4 C2 C1 136.5(8) . . ?
N1 C2 C1 115.5(9) . . ?
N2 C3 N1 112.3(7) . . ?
N2 C3 H3 123.9 . . ?
N1 C3 H3 123.9 . . ?
C2 C4 N2 108.4(9) . . ?
C2 C4 C5 135.8(9) . . ?
N2 C4 C5 115.4(8) . . ?
O3 C5 O4 123.1(8) . . ?
O3 C5 C4 119.9(8) . . ?
O4 C5 C4 117.0(7) . . ?
O3 Dy1 O3 86.4(3) . 2_565 ?
O3 Dy1 O3 146.2(3) . 4_556 ?
O3 Dy1 O3 103.4(3) 2_565 4_556 ?
O3 Dy1 O3 103.4(3) . 3_566 ?
O3 Dy1 O3 146.2(3) 2_565 3_566 ?
O3 Dy1 O3 86.4(3) 4_556 3_566 ?
O3 Dy1 O2 70.8(2) . 2_565 ?
O3 Dy1 O2 78.1(2) 2_565 2_565 ?
O3 Dy1 O2 142.6(2) 4_556 2_565 ?
O3 Dy1 O2 75.0(2) 3_566 2_565 ?
O3 Dy1 O2 75.0(2) . 4_556 ?
O3 Dy1 O2 142.6(2) 2_565 4_556 ?
O3 Dy1 O2 78.1(2) 4_556 4_556 ?
O3 Dy1 O2 70.8(2) 3_566 4_556 ?
O2 Dy1 O2 123.4(3) 2_565 4_556 ?
O3 Dy1 O2 142.6(2) . 3_566 ?
O3 Dy1 O2 75.0(2) 2_565 3_566 ?
O3 Dy1 O2 70.8(2) 4_556 3_566 ?
O3 Dy1 O2 78.1(2) 3_566 3_566 ?
O2 Dy1 O2 73.7(3) 2_565 3_566 ?
O2 Dy1 O2 136.9(3) 4_556 3_566 ?
O3 Dy1 O2 78.1(2) . . ?
O3 Dy1 O2 70.8(2) 2_565 . ?
O3 Dy1 O2 75.0(2) 4_556 . ?
O3 Dy1 O2 142.6(2) 3_566 . ?
O2 Dy1 O2 136.9(3) 2_565 . ?
O2 Dy1 O2 73.7(3) 4_556 . ?
O2 Dy1 O2 123.4(3) 3_566 . ?
C3 N1 C2 105.4(9) . . ?
C3 N1 Zn1 139.0(7) . . ?
C2 N1 Zn1 115.6(7) . . ?
C3 N2 C4 105.9(9) . . ?
C3 N2 Zn1 138.9(8) . 7_455 ?
C4 N2 Zn1 115.0(7) . 7_455 ?
C1 O1 Zn1 114.1(6) . . ?
C1 O2 Dy1 146.7(6) . . ?
C5 O3 Dy1 149.4(6) . . ?
C5 O4 Zn1 113.5(6) . 7_455 ?
N3' Zn1 N3 11.4(9) . . ?
N3' Zn1 N2 124.1(8) . 7 ?
N3 Zn1 N2 114.3(7) . 7 ?
N3' Zn1 N1 114.7(8) . . ?
N3 Zn1 N1 124.4(7) . . ?
N2 Zn1 N1 121.1(4) 7 . ?
N3' Zn1 O4 94.9(7) . 7 ?
N3 Zn1 O4 99.0(6) . 7 ?
N2 Zn1 O4 79.0(3) 7 7 ?
N1 Zn1 O4 95.3(3) . 7 ?
N3' Zn1 O1 92.5(7) . . ?
N3 Zn1 O1 88.9(7) . . ?
N2 Zn1 O1 99.7(3) 7 . ?
N1 Zn1 O1 78.4(3) . . ?
O4 Zn1 O1 171.9(4) 7 . ?

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
C7' N3' C6' N4' 0.0 . . . . ?
Zn1 N3' C6' N4' 179.4(16) . . . . ?
N3' C6' N4' C8' 0.0 . . . . ?
C6' N4' C8' C7' 0.0 . . . . ?
N4' C8' C7' N3' 0.0 . . . . ?
C6' N3' C7' C8' 0.0 . . . . ?
Zn1 N3' C7' C8' -179(2) . . . . ?
C6 N3 C7 C8 0.0 . . . . ?
Zn1 N3 C7 C8 171(2) . . . . ?
N3 C7 C8 N4 0.0 . . . . ?
C7 C8 N4 C6 0.0 . . . . ?
C8 N4 C6 N3 0.0 . . . . ?
C7 N3 C6 N4 0.0 . . . . ?
Zn1 N3 C6 N4 -171(2) . . . . ?
O2 C1 C2 C4 5.9(17) . . . . ?
O1 C1 C2 C4 -173.1(11) . . . . ?
O2 C1 C2 N1 -174.2(10) . . . . ?
O1 C1 C2 N1 6.8(14) . . . . ?
N1 C2 C4 N2 0.5(11) . . . . ?
C1 C2 C4 N2 -179.6(12) . . . . ?
N1 C2 C4 C5 172.7(12) . . . . ?
C1 C2 C4 C5 -7.4(19) . . . . ?
C2 C4 C5 O3 3.2(17) . . . . ?
N2 C4 C5 O3 174.9(9) . . . . ?
C2 C4 C5 O4 -174.0(10) . . . . ?
N2 C4 C5 O4 -2.2(14) . . . . ?
N2 C3 N1 C2 0.4(16) . . . . ?
N2 C3 N1 Zn1 -178.4(9) . . . . ?
C4 C2 N1 C3 -0.5(13) . . . . ?
C1 C2 N1 C3 179.5(10) . . . . ?
C4 C2 N1 Zn1 178.6(6) . . . . ?
C1 C2 N1 Zn1 -1.3(12) . . . . ?
N1 C3 N2 C4 -0.1(16) . . . . ?
N1 C3 N2 Zn1 -174.5(9) . . . 7_455 ?
C2 C4 N2 C3 -0.2(12) . . . . ?
C5 C4 N2 C3 -174.2(11) . . . . ?
C2 C4 N2 Zn1 175.7(6) . . . 7_455 ?
C5 C4 N2 Zn1 1.7(12) . . . 7_455 ?
O2 C1 O1 Zn1 172.6(8) . . . . ?
C2 C1 O1 Zn1 -8.4(12) . . . . ?
O1 C1 O2 Dy1 147.6(10) . . . . ?
C2 C1 O2 Dy1 -31.4(17) . . . . ?
O3 Dy1 O2 C1 39.2(11) . . . . ?
O3 Dy1 O2 C1 -51.1(11) 2_565 . . . ?
O3 Dy1 O2 C1 -161.4(12) 4_556 . . . ?
O3 Dy1 O2 C1 135.8(11) 3_566 . . . ?
O2 Dy1 O2 C1 -4.9(11) 2_565 . . . ?
O2 Dy1 O2 C1 116.9(12) 4_556 . . . ?
O2 Dy1 O2 C1 -107.2(12) 3_566 . . . ?
O4 C5 O3 Dy1 -148.4(9) . . . . ?
C4 C5 O3 Dy1 34.6(18) . . . . ?
O3 Dy1 O3 C5 27.0(12) 2_565 . . . ?
O3 Dy1 O3 C5 -81.9(12) 4_556 . . . ?
O3 Dy1 O3 C5 174.3(14) 3_566 . . . ?
O2 Dy1 O3 C5 105.6(13) 2_565 . . . ?
O2 Dy1 O3 C5 -120.2(13) 4_556 . . . ?
O2 Dy1 O3 C5 86.4(13) 3_566 . . . ?
O2 Dy1 O3 C5 -44.1(12) . . . . ?
O3 C5 O4 Zn1 -175.5(7) . . . 7_455 ?
C4 C5 O4 Zn1 1.6(11) . . . 7_455 ?
C6' N3' Zn1 N3 -23(5) . . . . ?
C7' N3' Zn1 N3 157(6) . . . . ?
C6' N3' Zn1 N2 9(2) . . . 7 ?
C7' N3' Zn1 N2 -172(2) . . . 7 ?
C6' N3' Zn1 N1 -172.9(18) . . . . ?
C7' N3' Zn1 N1 6(2) . . . . ?
C6' N3' Zn1 O4 89.0(19) . . . 7 ?
C7' N3' Zn1 O4 -92(2) . . . 7 ?
C6' N3' Zn1 O1 -94.5(19) . . . . ?
C7' N3' Zn1 O1 85(2) . . . . ?
C6 N3 Zn1 N3' 76(5) . . . . ?
C7 N3 Zn1 N3' -94(5) . . . . ?
C6 N3 Zn1 N2 -76.1(18) . . . 7 ?
C7 N3 Zn1 N2 114.0(16) . . . 7 ?
C6 N3 Zn1 N1 108.6(17) . . . . ?
C7 N3 Zn1 N1 -61.3(19) . . . . ?
C6 N3 Zn1 O4 5.9(18) . . . 7 ?
C7 N3 Zn1 O4 -164.0(16) . . . 7 ?
C6 N3 Zn1 O1 -176.2(18) . . . . ?
C7 N3 Zn1 O1 13.9(16) . . . . ?
C3 N1 Zn1 N3' -96.0(16) . . . . ?
C2 N1 Zn1 N3' 85.2(11) . . . . ?
C3 N1 Zn1 N3 -102.8(16) . . . . ?
C2 N1 Zn1 N3 78.4(12) . . . . ?
C3 N1 Zn1 N2 82.2(15) . . . 7 ?
C2 N1 Zn1 N2 -96.6(9) . . . 7 ?
C3 N1 Zn1 O4 1.9(15) . . . 7 ?
C2 N1 Zn1 O4 -176.9(8) . . . 7 ?
C3 N1 Zn1 O1 176.6(15) . . . . ?
C2 N1 Zn1 O1 -2.1(8) . . . . ?
C1 O1 Zn1 N3' -108.7(12) . . . . ?
C1 O1 Zn1 N3 -119.5(11) . . . . ?
C1 O1 Zn1 N2 126.1(9) . . . 7 ?
C1 O1 Zn1 N1 6.1(9) . . . . ?
C1 O1 Zn1 O4 46(3) . . . 7 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.184

# start Validation Reply Form 
_vrf_PLAT430_150421a_0m          
; 
PROBLEM:  Short Inter D...A Contact  O8     ..  O8      ..       1.90 Ang. 
RESPONSE: The four uncoordinated water molecules are disorder and located 
on nine positions. 
;
# end Validation Reply Form 
