# 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 2015

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 981722'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H9 Cd N5 O3'
_chemical_formula_weight         299.57

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.628(3)
_cell_length_b                   7.5600(12)
_cell_length_c                   14.269(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.874(2)
_cell_angle_gamma                90.00
_cell_volume                     1742.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3492
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.92

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(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 Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4393
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1520
_reflns_number_gt                1450
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0231P)²+5.5255P] 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_number_reflns         1520
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Cd1 Cd 0.279614(12) 0.81582(3) 0.147954(15) 0.01271(9) Uani 1 1 d . . .
N1A N 0.32277(14) 0.5654(3) 0.10037(18) 0.0138(5) Uani 1 1 d . . .
N2A N 0.30069(14) 0.5096(3) -0.00045(19) 0.0145(5) Uani 1 1 d . . .
N3A N 0.33525(15) 0.3562(3) 0.0049(2) 0.0168(5) Uani 1 1 d . . .
N4A N 0.38109(15) 0.3087(3) 0.1095(2) 0.0156(5) Uani 1 1 d . . .
C5A C 0.37241(16) 0.4394(4) 0.1663(2) 0.0134(6) Uani 1 1 d . . .
C6A C 0.41298(17) 0.4423(4) 0.2874(2) 0.0146(6) Uani 1 1 d . . .
H6A1 H 0.4589 0.3597 0.3165 0.017 Uiso 1 1 calc R . .
H6A2 H 0.3734 0.4001 0.3075 0.017 Uiso 1 1 calc R . .
C7A C 0.44533(17) 0.6226(4) 0.3407(2) 0.0148(6) Uani 1 1 d . . .
H7A1 H 0.4824 0.6060 0.4175 0.018 Uiso 1 1 calc R . .
H7A2 H 0.4768 0.6763 0.3107 0.018 Uiso 1 1 calc R . .
N8A N 0.37775(14) 0.7427(3) 0.32436(18) 0.0122(5) Uani 1 1 d . . .
C9A C 0.40837(17) 0.9079(4) 0.3856(2) 0.0150(6) Uani 1 1 d . . .
H9A1 H 0.4515 0.9566 0.3740 0.018 Uiso 1 1 calc R . .
H9A2 H 0.4324 0.8831 0.4621 0.018 Uiso 1 1 calc R . .
C10A C 0.33923(16) 1.0440(4) 0.3518(2) 0.0132(6) Uani 1 1 d . . .
O11A O 0.27784(12) 1.0362(3) 0.25783(15) 0.0168(4) Uani 1 1 d . . .
O12A O 0.34760(12) 1.1617(2) 0.41932(16) 0.0151(4) Uani 1 1 d . . .
O1W O 0.39408(12) 0.9373(3) 0.13307(15) 0.0170(4) Uani 1 1 d . . .
H11W H 0.3847 0.9063 0.0763 0.020 Uiso 1 1 d R . .
H12W H 0.3923 1.0423 0.1303 0.020 Uiso 1 1 d R . .
H8A H 0.344(2) 0.688(4) 0.345(3) 0.017(9) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01430(13) 0.01223(14) 0.00951(14) -0.00033(7) 0.00435(10) 0.00237(7)
N1A 0.0155(12) 0.0135(12) 0.0108(11) -0.0007(9) 0.0053(10) 0.0009(10)
N2A 0.0161(12) 0.0145(12) 0.0126(12) -0.0002(9) 0.0068(10) 0.0005(10)
N3A 0.0185(13) 0.0156(12) 0.0153(13) 0.0000(10) 0.0077(11) 0.0026(10)
N4A 0.0168(13) 0.0143(12) 0.0142(13) 0.0011(9) 0.0065(11) 0.0034(9)
C5A 0.0126(13) 0.0129(13) 0.0142(14) 0.0008(11) 0.0062(12) -0.0006(11)
C6A 0.0163(14) 0.0151(14) 0.0119(13) 0.0026(11) 0.0067(12) 0.0033(11)
C7A 0.0133(13) 0.0186(15) 0.0102(14) 0.0008(11) 0.0041(11) 0.0022(12)
N8A 0.0123(11) 0.0116(11) 0.0136(12) -0.0012(10) 0.0072(10) -0.0016(10)
C9A 0.0146(14) 0.0150(14) 0.0130(14) 0.0002(11) 0.0050(12) -0.0014(12)
C10A 0.0142(14) 0.0122(13) 0.0162(14) 0.0006(11) 0.0098(12) -0.0024(11)
O11A 0.0157(10) 0.0191(10) 0.0118(10) -0.0021(8) 0.0040(9) 0.0036(8)
O12A 0.0168(10) 0.0152(10) 0.0130(10) -0.0021(8) 0.0072(9) -0.0010(8)
O1W 0.0230(10) 0.0120(10) 0.0158(10) 0.0002(8) 0.0095(9) 0.0013(8)

_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
Cd1 N1A 2.288(2) . ?
Cd1 N2A 2.296(2) 7_565 ?
Cd1 O11A 2.2990(19) . ?
Cd1 N8A 2.324(2) . ?
Cd1 O12A 2.373(2) 4_545 ?
Cd1 O1W 2.426(2) . ?
N1A C5A 1.335(4) . ?
N1A N2A 1.352(3) . ?
N2A N3A 1.310(3) . ?
N2A Cd1 2.296(2) 7_565 ?
N3A N4A 1.347(3) . ?
N4A C5A 1.339(4) . ?
C5A C6A 1.501(4) . ?
C6A C7A 1.531(4) . ?
C7A N8A 1.474(4) . ?
N8A C9A 1.467(4) . ?
C9A C10A 1.526(4) . ?
C10A O11A 1.257(3) . ?
C10A O12A 1.263(3) . ?
O12A Cd1 2.373(2) 4 ?

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
N1A Cd1 N2A 111.61(8) . 7_565 ?
N1A Cd1 O11A 158.19(8) . . ?
N2A Cd1 O11A 89.11(7) 7_565 . ?
N1A Cd1 N8A 85.50(8) . . ?
N2A Cd1 N8A 158.66(8) 7_565 . ?
O11A Cd1 N8A 72.81(8) . . ?
N1A Cd1 O12A 84.33(7) . 4_545 ?
N2A Cd1 O12A 81.26(7) 7_565 4_545 ?
O11A Cd1 O12A 106.32(7) . 4_545 ?
N8A Cd1 O12A 114.19(7) . 4_545 ?
N1A Cd1 O1W 80.40(7) . . ?
N2A Cd1 O1W 84.38(7) 7_565 . ?
O11A Cd1 O1W 95.58(7) . . ?
N8A Cd1 O1W 86.18(7) . . ?
O12A Cd1 O1W 153.48(7) 4_545 . ?
C5A N1A N2A 105.3(2) . . ?
C5A N1A Cd1 127.12(18) . . ?
N2A N1A Cd1 127.48(17) . . ?
N3A N2A N1A 109.5(2) . . ?
N3A N2A Cd1 129.76(18) . 7_565 ?
N1A N2A Cd1 120.66(17) . 7_565 ?
N2A N3A N4A 108.8(2) . . ?
C5A N4A N3A 105.8(2) . . ?
N1A C5A N4A 110.5(2) . . ?
N1A C5A C6A 125.2(2) . . ?
N4A C5A C6A 124.4(2) . . ?
C5A C6A C7A 115.6(2) . . ?
N8A C7A C6A 112.1(2) . . ?
C9A N8A C7A 112.5(2) . . ?
C9A N8A Cd1 107.78(17) . . ?
C7A N8A Cd1 117.82(17) . . ?
N8A C9A C10A 111.6(2) . . ?
O11A C10A O12A 123.2(3) . . ?
O11A C10A C9A 118.8(2) . . ?
O12A C10A C9A 118.0(2) . . ?
C10A O11A Cd1 116.52(17) . . ?
C10A O12A Cd1 108.57(17) . 4 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 981723'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 N5 O2 Zn'
_chemical_formula_weight         234.53

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           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.710(3)
_cell_length_b                   21.710(3)
_cell_length_c                   6.8793(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3242.3(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4853
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.75

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(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 Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17580
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.05
_reflns_number_total             1909
_reflns_number_gt                1610
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0633P)²+3.8795P] 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_number_reflns         1909
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.119151(14) 0.360398(14) 0.06177(5) 0.01521(14) Uani 1 1 d . . .
N4A N 0.31077(11) 0.36213(11) 0.1523(3) 0.0181(5) Uani 1 1 d . . .
N3A N 0.30795(12) 0.36671(13) -0.0450(4) 0.0241(6) Uani 1 1 d . . .
N2A N 0.25054(12) 0.36245(13) -0.0996(4) 0.0259(6) Uani 1 1 d . . .
N1A N 0.21459(11) 0.35583(12) 0.0589(3) 0.0206(5) Uani 1 1 d . . .
C5A C 0.25279(13) 0.35510(13) 0.2112(4) 0.0184(6) Uani 1 1 d . . .
C6A C 0.23417(13) 0.34844(15) 0.4200(4) 0.0221(6) Uani 1 1 d . . .
H6A1 H 0.2308 0.3891 0.4772 0.027 Uiso 1 1 calc R . .
H6A2 H 0.2664 0.3265 0.4889 0.027 Uiso 1 1 calc R . .
C7A C 0.17352(13) 0.31458(14) 0.4492(4) 0.0208(6) Uani 1 1 d . . .
H7A1 H 0.1757 0.2745 0.3873 0.025 Uiso 1 1 calc R . .
H7A2 H 0.1665 0.3082 0.5870 0.025 Uiso 1 1 calc R . .
N8A N 0.12108(10) 0.35022(11) 0.3652(4) 0.0163(5) Uani 1 1 d . . .
C9A C 0.06166(13) 0.32243(14) 0.4261(4) 0.0197(6) Uani 1 1 d . . .
H9A1 H 0.0542 0.3312 0.5624 0.024 Uiso 1 1 calc R . .
H9A2 H 0.0634 0.2781 0.4099 0.024 Uiso 1 1 calc R . .
C10A C 0.09874(12) 0.24023(13) -0.0538(4) 0.0162(5) Uani 1 1 d . . .
O12A O 0.12491(10) 0.22663(9) 0.1021(3) 0.0233(5) Uani 1 1 d . . .
O11A O 0.09108(9) 0.29394(9) -0.1143(3) 0.0208(4) Uani 1 1 d . . .
H8A H 0.1271(17) 0.3847(18) 0.412(5) 0.029(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0142(2) 0.0137(2) 0.0178(2) -0.00033(12) -0.00107(11) -0.00001(11)
N4A 0.0141(12) 0.0193(12) 0.0210(12) 0.0018(10) 0.0006(9) 0.0014(9)
N3A 0.0170(12) 0.0325(15) 0.0228(13) 0.0027(11) 0.0012(10) -0.0012(11)
N2A 0.0177(13) 0.0401(16) 0.0198(13) 0.0032(11) 0.0012(10) -0.0010(11)
N1A 0.0162(12) 0.0272(14) 0.0184(12) 0.0011(10) 0.0001(9) -0.0013(10)
C5A 0.0160(14) 0.0181(14) 0.0212(15) 0.0008(11) 0.0003(11) 0.0007(11)
C6A 0.0144(14) 0.0335(17) 0.0184(14) 0.0014(12) -0.0004(11) -0.0008(12)
C7A 0.0161(14) 0.0265(16) 0.0198(15) 0.0030(11) -0.0003(11) 0.0014(12)
N8A 0.0128(11) 0.0149(12) 0.0212(12) -0.0031(10) -0.0002(9) -0.0003(9)
C9A 0.0151(13) 0.0218(14) 0.0222(14) 0.0024(11) -0.0001(11) -0.0015(11)
C10A 0.0125(13) 0.0189(14) 0.0171(13) 0.0015(11) 0.0035(10) -0.0018(10)
O12A 0.0314(12) 0.0156(10) 0.0230(11) 0.0009(8) -0.0057(9) -0.0010(8)
O11A 0.0228(11) 0.0156(10) 0.0239(10) -0.0009(8) -0.0047(8) -0.0003(8)

_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 O11A 1.980(2) . ?
Zn1 N4A 2.039(2) 4_454 ?
Zn1 N1A 2.074(2) . ?
Zn1 N8A 2.099(3) . ?
Zn1 O12A 2.185(2) 12_666 ?
N4A C5A 1.331(4) . ?
N4A N3A 1.362(3) . ?
N4A Zn1 2.039(2) 3 ?
N3A N2A 1.305(4) . ?
N2A N1A 1.349(3) . ?
N1A C5A 1.336(4) . ?
C5A C6A 1.499(4) . ?
C6A C7A 1.521(4) . ?
C7A N8A 1.493(4) . ?
N8A C9A 1.484(4) . ?
C9A C10A 1.518(4) 12_666 ?
C10A O12A 1.249(3) . ?
C10A O11A 1.249(3) . ?
C10A C9A 1.518(4) 15 ?
O12A Zn1 2.185(2) 15 ?

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
O11A Zn1 N4A 105.04(9) . 4_454 ?
O11A Zn1 N1A 105.47(9) . . ?
N4A Zn1 N1A 96.30(10) 4_454 . ?
O11A Zn1 N8A 122.53(9) . . ?
N4A Zn1 N8A 128.68(9) 4_454 . ?
N1A Zn1 N8A 89.11(9) . . ?
O11A Zn1 O12A 88.75(9) . 12_666 ?
N4A Zn1 O12A 87.35(9) 4_454 12_666 ?
N1A Zn1 O12A 163.73(9) . 12_666 ?
N8A Zn1 O12A 76.37(8) . 12_666 ?
C5A N4A N3A 105.6(2) . . ?
C5A N4A Zn1 129.7(2) . 3 ?
N3A N4A Zn1 124.64(19) . 3 ?
N2A N3A N4A 108.9(2) . . ?
N3A N2A N1A 109.1(2) . . ?
C5A N1A N2A 106.0(2) . . ?
C5A N1A Zn1 127.81(19) . . ?
N2A N1A Zn1 125.49(18) . . ?
N4A C5A N1A 110.3(2) . . ?
N4A C5A C6A 123.9(3) . . ?
N1A C5A C6A 125.8(3) . . ?
C5A C6A C7A 114.0(2) . . ?
N8A C7A C6A 111.0(2) . . ?
C9A N8A C7A 110.0(2) . . ?
C9A N8A Zn1 107.84(17) . . ?
C7A N8A Zn1 117.03(18) . . ?
N8A C9A C10A 109.6(2) . 12_666 ?
O12A C10A O11A 124.6(3) . . ?
O12A C10A C9A 118.2(2) . 15 ?
O11A C10A C9A 117.3(2) . 15 ?
C10A O12A Zn1 113.09(18) . 15 ?
C10A O11A Zn1 115.81(18) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.144

