# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PhaseII
_database_code_depnum_ccdc_archive 'CCDC 1835090'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-08-10 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         ?
_chemical_formula_sum            'C4 H10 N2 O6 Zn'
_chemical_formula_weight         247.51

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'
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   8.0493(3)
_cell_length_b                   8.0493(3)
_cell_length_c                   22.2600(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1249.02(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    179.98(10)
_cell_measurement_reflns_used    2216
_cell_measurement_theta_min      3.4180
_cell_measurement_theta_max      29.2560

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_min  0.78974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.893
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      179.98(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            3217
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.449
_diffrn_reflns_theta_max         29.358
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             697
_reflns_number_gt                664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+1.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?

_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         697
_refine_ls_number_parameters     51
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_restrained_S_all      1.268
_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
N1 N 0.748(2) 0.334(5) 0.0818(8) 0.0169(16) Uani 0.3333 1 d D U P . .
H1A H 0.8751 0.4090 0.0804 0.020 Uiso 0.3333 1 calc R U P . .
H1B H 0.7220 0.2131 0.0778 0.020 Uiso 0.3333 1 calc R U P . .
C2 C 0.664(3) 0.381(3) 0.0316(8) 0.023(4) Uiso 0.3333 1 d D . P . .
H2A H 0.5267 0.3142 0.0358 0.034 Uiso 0.3333 1 calc R U P . .
H2B H 0.6974 0.3436 -0.0054 0.034 Uiso 0.3333 1 calc R U P . .
H2C H 0.7114 0.5168 0.0311 0.034 Uiso 0.3333 1 calc R U P . .
N2 N 0.679(6) 0.356(4) 0.1409(5) 0.016(4) Uiso 0.3333 1 d D . P . .
H2D H 0.5581 0.2590 0.1461 0.024 Uiso 0.3333 1 d R U P . .
H2E H 0.6760 0.4667 0.1440 0.024 Uiso 0.3333 1 d R U P . .
Zn1 Zn 0.3333 0.6667 0.1688(2) 0.0121(2) Uani 1 3 d S T P . .
O1 O 0.5582(7) 0.6815(6) 0.22059(10) 0.0200(12) Uani 1 1 d . . . . .
O2 O 0.3507(6) 0.4601(7) 0.11522(11) 0.0164(10) Uani 1 1 d . . . . .
C1 C 0.5452(8) 0.5540(8) 0.2561(3) 0.0157(7) Uani 1 1 d . . . . .
H1 H 0.4237 0.4503 0.2637 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.455(17) . ?
N1 N2 1.47(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 H2D 0.9021 . ?
N2 H2E 0.9088 . ?
Zn1 O2 2.107(5) 3_565 ?
Zn1 O2 2.107(5) 2_665 ?
Zn1 O2 2.107(5) . ?
Zn1 O1 2.099(5) 2_665 ?
Zn1 O1 2.099(5) 3_565 ?
Zn1 O1 2.099(5) . ?
O1 C1 1.258(10) . ?
O2 C1 1.244(10) 12_454 ?
C1 O2 1.244(10) 18_554 ?
C1 H1 0.9300 . ?

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
C2 N1 N2 113.7(18) . . ?
C2 N1 H1A 108.8 . . ?
N2 N1 H1A 108.8 . . ?
C2 N1 H1B 108.8 . . ?
N2 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 N2 H2D 108.6 . . ?
N1 N2 H2E 112.5 . . ?
H2D N2 H2E 106.7 . . ?
O2 Zn1 O2 91.1(2) 3_565 2_665 ?
O2 Zn1 O2 91.1(2) 3_565 . ?
O2 Zn1 O2 91.1(2) 2_665 . ?
O2 Zn1 O1 88.46(17) 3_565 2_665 ?
O2 Zn1 O1 87.72(17) 2_665 2_665 ?
O2 Zn1 O1 178.8(3) . 2_665 ?
O2 Zn1 O1 87.72(17) 3_565 3_565 ?
O2 Zn1 O1 178.8(3) 2_665 3_565 ?
O2 Zn1 O1 88.46(17) . 3_565 ?
O1 Zn1 O1 92.7(2) 2_665 3_565 ?
O2 Zn1 O1 178.8(3) 3_565 . ?
O2 Zn1 O1 88.46(17) 2_665 . ?
O2 Zn1 O1 87.72(17) . . ?
O1 Zn1 O1 92.7(2) 2_665 . ?
O1 Zn1 O1 92.7(2) 3_565 . ?
C1 O1 Zn1 125.6(4) . . ?
C1 O2 Zn1 124.6(4) 12_454 . ?
O2 C1 O1 124.4(3) 18_554 . ?
O2 C1 H1 117.8 18_554 . ?
O1 C1 H1 117.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 2.68 3.14(3) 113.0 10_664
N1 H1A O2 0.89 2.06 2.84(3) 145.5 3_665
N1 H1B O1 0.89 2.00 2.82(3) 152.6 11_544
N1 H1B O2 0.89 2.40 3.18(3) 146.0 2_655
C2 H2A O1 0.96 2.18 3.124(19) 169.4 12_454
N2 H2E O2 0.91 2.67 3.20(5) 118.2 .
C1 H1 O1 0.93 2.57 3.148(9) 120.7 3_565

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_PhaseIII
_database_code_depnum_ccdc_archive 'CCDC 1835091'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-08-10 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         ?
_chemical_formula_sum            'C8 H20 N4 O12 Zn2'
_chemical_formula_weight         495.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.029(2)
_cell_length_b                   8.027(2)
_cell_length_c                   8.722(3)
_cell_angle_alpha                62.81(3)
_cell_angle_beta                 63.22(3)
_cell_angle_gamma                59.99(3)
_cell_volume                     414.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    138
_cell_measurement_theta_min      11.8740
_cell_measurement_theta_max      28.9520

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             252

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_min  0.81429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            2596
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             2596
_reflns_number_gt                2136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.801
_reflns_Friedel_fraction_full    0.905

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin with hklf5. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.24(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2596
_refine_ls_number_parameters     239
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.029

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 0.72833(16) 0.76739(16) 0.09959(19) 0.00797(11) Uani 1 1 d . . . . .
Zn2 Zn 1.23266(16) 0.26259(16) 0.59959(19) 0.00791(11) Uani 1 1 d . . . . .
O1 O 1.1872(7) -0.0107(8) 0.7698(6) 0.0187(16) Uani 1 1 d . U . . .
O2 O 0.6920(7) 0.9056(7) 0.2727(6) 0.0146(15) Uani 1 1 d . U . . .
O3 O 0.4534(7) 0.7252(7) 0.2592(7) 0.0167(16) Uani 1 1 d . U . . .
O4 O 1.3651(7) 0.2313(7) 0.7701(6) 0.0107(14) Uani 1 1 d . U . . .
O5 O 0.7662(7) 0.6151(7) -0.0652(6) 0.0121(14) Uani 1 1 d . U . . .
O6 O 1.0013(7) 0.8094(7) -0.0567(6) 0.0131(15) Uani 1 1 d . U . . .
O7 O 0.9529(7) 0.4291(7) 0.7473(6) 0.0126(14) Uani 1 1 d . U . . .
O8 O 1.0771(6) 0.2976(7) 0.4395(6) 0.0077(13) Uani 1 1 d . U . . .
O9 O 0.8932(7) 0.4883(7) 0.2481(6) 0.0111(14) Uani 1 1 d . U . . .
O10 O 1.2755(7) 0.5367(7) 0.4428(6) 0.0088(13) Uani 1 1 d . U . . .
O11 O 1.5121(7) 0.0915(7) 0.4565(6) 0.0126(14) Uani 1 1 d . U . . .
O12 O 0.5668(7) 1.0475(7) -0.0482(6) 0.0136(14) Uani 1 1 d . U . . .
C13 C 0.9668(11) 0.4652(10) 0.3561(9) 0.0086(16) Uani 1 1 d . U . . .
H13 H 0.9397 0.5800 0.3790 0.010 Uiso 1 1 calc R U . . .
C14 C 0.4421(11) 0.5498(11) 0.3448(11) 0.016(2) Uani 1 1 d . U . . .
H14 H 0.5566 0.4341 0.3337 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0186(10) -0.0297(10) 0.8420(10) 0.0098(18) Uani 1 1 d . U . . .
H15 H 0.9049 0.0817 0.8171 0.012 Uiso 1 1 calc R U . . .
C16 C 0.9280(10) 0.5075(11) -0.1508(9) 0.0100(8) Uani 1 1 d . U . . .
H16 H 1.0441 0.4854 -0.1329 0.012 Uiso 1 1 calc R U . . .
C17 C 0.5330(11) 1.0265(11) 0.3415(9) 0.0149(18) Uani 1 1 d . U . . .
H17 H 0.4215 1.0718 0.3046 0.018 Uiso 1 1 calc R U . . .
C18 C 1.4789(12) 0.0686(11) 0.8551(11) 0.019(2) Uani 1 1 d . U . . .
H18 H 1.4983 -0.0495 0.8427 0.023 Uiso 1 1 calc R U . . .
N3 N 0.3910(8) 0.4619(10) 0.0142(7) 0.0120(19) Uani 1 1 d . U . . .
H3A H 0.4874 0.3430 0.0357 0.018 Uiso 1 1 d R U . . .
H3C H 0.2942 0.4474 0.0047 0.018 Uiso 1 1 d R U . . .
C2 C 0.5369(19) 0.5646(19) -0.3145(10) 0.029(2) Uani 1 1 d . U . . .
H2D H 0.4270 0.5612 -0.3287 0.044 Uiso 1 1 calc R U . . .
H2E H 0.6476 0.4378 -0.3155 0.044 Uiso 1 1 calc R U . . .
H2F H 0.5777 0.6708 -0.4116 0.044 Uiso 1 1 calc R U . . .
N4 N 0.4752(8) 0.6000(8) -0.1474(9) 0.0124(15) Uani 1 1 d . U . . .
H4A H 0.3840 0.7246 -0.1546 0.015 Uiso 1 1 calc R U . . .
H4B H 0.5810 0.5954 -0.1336 0.015 Uiso 1 1 calc R U . . .
N1 N 1.0670(9) 1.0096(9) 0.3524(10) 0.0184(16) Uani 1 1 d . U . . .
H1A H 1.1911 0.9173 0.3424 0.022 Uiso 1 1 calc R U . . .
H1B H 1.0658 1.1135 0.3662 0.022 Uiso 1 1 calc R U . . .
C1 C 1.0197(19) 1.079(2) 0.1829(11) 0.037(3) Uani 1 1 d . U . . .
H1C H 0.8888 1.1842 0.1891 0.056 Uiso 1 1 calc R U . . .
H1D H 1.0217 0.9685 0.1654 0.056 Uiso 1 1 calc R U . . .
H1E H 1.1179 1.1305 0.0841 0.056 Uiso 1 1 calc R U . . .
N2 N 0.9308(11) 0.9233(8) 0.5150(8) 0.019(2) Uani 1 1 d . U . . .
H2A H 0.9933 0.8420 0.6000 0.022 Uiso 1 1 d R U . . .
H2B H 0.8990 0.8500 0.4885 0.022 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O12 2.083(5) . ?
Zn1 O9 2.092(4) . ?
Zn1 O2 2.099(7) . ?
Zn1 O6 2.098(5) . ?
Zn1 O5 2.119(7) . ?
Zn1 O3 2.115(6) . ?
Zn2 O4 2.055(6) . ?
Zn2 O11 2.107(5) . ?
Zn2 O10 2.101(5) . ?
Zn2 O8 2.109(6) . ?
Zn2 O7 2.111(5) . ?
Zn2 O1 2.119(6) . ?
O1 C15 1.266(9) . ?
O2 C17 1.238(8) . ?
O3 C14 1.287(10) . ?
O4 C18 1.273(8) . ?
O5 C16 1.259(8) . ?
O6 C15 1.222(8) 1_564 ?
O7 C16 1.205(11) 1_556 ?
O8 C13 1.272(7) . ?
O9 C13 1.226(11) . ?
O10 C14 1.249(9) 1_655 ?
O11 C17 1.243(11) 1_645 ?
O12 C18 1.236(12) 1_464 ?
C13 H13 0.9300 . ?
C14 O10 1.249(9) 1_455 ?
C14 H14 0.9300 . ?
C15 O6 1.222(8) 1_546 ?
C15 H15 0.9300 . ?
C16 O7 1.205(11) 1_554 ?
C16 H16 0.9300 . ?
C17 O11 1.243(11) 1_465 ?
C17 H17 0.9300 . ?
C18 O12 1.236(12) 1_646 ?
C18 H18 0.9300 . ?
N3 N4 1.462(8) . ?
N3 H3A 0.8794 . ?
N3 H3C 0.8845 . ?
C2 N4 1.428(14) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N1 N2 1.466(9) . ?
N1 C1 1.476(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
N2 H2A 0.8902 . ?
N2 H2B 0.8902 . ?

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
O12 Zn1 O9 179.0(3) . . ?
O12 Zn1 O2 89.1(2) . . ?
O9 Zn1 O2 90.2(2) . . ?
O12 Zn1 O6 92.0(2) . . ?
O9 Zn1 O6 87.28(19) . . ?
O2 Zn1 O6 89.3(2) . . ?
O12 Zn1 O5 93.2(2) . . ?
O9 Zn1 O5 87.5(2) . . ?
O2 Zn1 O5 177.33(19) . . ?
O6 Zn1 O5 91.8(2) . . ?
O12 Zn1 O3 88.2(2) . . ?
O9 Zn1 O3 92.52(19) . . ?
O2 Zn1 O3 90.2(2) . . ?
O6 Zn1 O3 179.5(3) . . ?
O5 Zn1 O3 88.7(2) . . ?
O4 Zn2 O11 90.3(2) . . ?
O4 Zn2 O10 88.2(2) . . ?
O11 Zn2 O10 93.65(19) . . ?
O4 Zn2 O8 175.88(18) . . ?
O11 Zn2 O8 93.4(2) . . ?
O10 Zn2 O8 93.3(2) . . ?
O4 Zn2 O7 89.2(2) . . ?
O11 Zn2 O7 178.92(19) . . ?
O10 Zn2 O7 87.31(19) . . ?
O8 Zn2 O7 87.0(2) . . ?
O4 Zn2 O1 89.3(2) . . ?
O11 Zn2 O1 88.0(2) . . ?
O10 Zn2 O1 177.0(3) . . ?
O8 Zn2 O1 89.1(2) . . ?
O7 Zn2 O1 91.00(19) . . ?
C15 O1 Zn2 124.9(4) . . ?
C17 O2 Zn1 126.1(6) . . ?
C14 O3 Zn1 122.9(4) . . ?
C18 O4 Zn2 127.3(6) . . ?
C16 O5 Zn1 127.9(6) . . ?
C15 O6 Zn1 125.4(4) 1_564 . ?
C16 O7 Zn2 125.9(5) 1_556 . ?
C13 O8 Zn2 125.3(6) . . ?
C13 O9 Zn1 124.9(5) . . ?
C14 O10 Zn2 124.1(4) 1_655 . ?
C17 O11 Zn2 123.9(5) 1_645 . ?
C18 O12 Zn1 123.4(5) 1_464 . ?
O9 C13 O8 125.6(8) . . ?
O9 C13 H13 117.2 . . ?
O8 C13 H13 117.2 . . ?
O10 C14 O3 119.2(6) 1_455 . ?
O10 C14 H14 120.4 1_455 . ?
O3 C14 H14 120.4 . . ?
O6 C15 O1 121.8(6) 1_546 . ?
O6 C15 H15 119.1 1_546 . ?
O1 C15 H15 119.1 . . ?
O7 C16 O5 128.8(8) 1_554 . ?
O7 C16 H16 115.6 1_554 . ?
O5 C16 H16 115.6 . . ?
O2 C17 O11 124.6(8) . 1_465 ?
O2 C17 H17 117.7 . . ?
O11 C17 H17 117.7 1_465 . ?
O12 C18 O4 128.3(9) 1_646 . ?
O12 C18 H18 115.9 1_646 . ?
O4 C18 H18 115.8 . . ?
N4 N3 H3A 109.0 . . ?
N4 N3 H3C 113.1 . . ?
H3A N3 H3C 108.6 . . ?
N4 C2 H2D 109.4 . . ?
N4 C2 H2E 109.6 . . ?
H2D C2 H2E 109.5 . . ?
N4 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C2 N4 N3 116.7(9) . . ?
C2 N4 H4A 108.2 . . ?
N3 N4 H4A 108.1 . . ?
C2 N4 H4B 108.0 . . ?
N3 N4 H4B 108.1 . . ?
H4A N4 H4B 107.3 . . ?
N2 N1 C1 115.4(9) . . ?
N2 N1 H1A 108.5 . . ?
C1 N1 H1A 108.5 . . ?
N2 N1 H1B 108.4 . . ?
C1 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.4 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 N2 H2A 109.5 . . ?
N1 N2 H2B 108.4 . . ?
H2A N2 H2B 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A













N3 H3A O12 0.88 2.49 3.101(9) 126.8 1_545
N3 H3C O6 0.88 2.67 3.064(7) 108.1 1_455
N4 H4A O1 0.89 1.94 2.801(7) 163.7 1_464
N4 H4B O5 0.89 1.93 2.803(10) 167.3 .
N1 H1A O3 0.89 1.93 2.799(7) 164.0 1_655
N1 H1B O8 0.89 1.91 2.789(10) 168.4 1_565
N2 H2A O6 0.89 2.91 3.658(10) 142.4 1_556
N2 H2B O2 0.89 2.79 3.515(12) 139.0 .


_refine_diff_density_max         0.909
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.161


