# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_t
_database_code_depnum_ccdc_archive 'CCDC 1047132'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 N10 O8 Zn'
_chemical_formula_sum            'C6 H12 N10 O8 Zn'
_chemical_formula_weight         417.65

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.1124(12)
_cell_length_b                   6.6178(13)
_cell_length_c                   9.6089(19)
_cell_angle_alpha                78.70(3)
_cell_angle_beta                 82.88(3)
_cell_angle_gamma                75.59(3)
_cell_volume                     368.00(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             212
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Rigaku mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3869
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1677
_reflns_number_gt                1557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1677
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.0000 1.0000 0.5000 0.0201(2) Uani 1 2 d S . .
O1 O 0.2664(4) 0.7692(4) 0.4319(3) 0.0257(5) Uani 1 1 d . . .
O2 O 0.4814(4) 0.9686(4) 0.2911(2) 0.0245(5) Uani 1 1 d . . .
N1 N 0.9255(5) 0.7597(5) -0.0104(3) 0.0252(6) Uani 1 1 d . . .
N2 N 1.0661(5) 0.6908(5) 0.0983(3) 0.0273(6) Uani 1 1 d . . .
N3 N 0.9642(5) 0.6129(5) 0.2143(3) 0.0240(6) Uani 1 1 d . . .
N4 N 0.7475(4) 0.6284(4) 0.1836(3) 0.0200(6) Uani 1 1 d . . .
C1 C 0.5690(6) 0.5903(5) 0.2930(4) 0.0232(7) Uani 1 1 d . . .
C2 C 0.4298(5) 0.7944(5) 0.3408(3) 0.0191(6) Uani 1 1 d . . .
C3 C 0.7288(6) 0.7185(5) 0.0454(3) 0.0206(7) Uani 1 1 d . . .
N5 N 0.5391(5) 0.7551(5) -0.0218(3) 0.0294(7) Uani 1 1 d . . .
H5A H 0.5378 0.8110 -0.1105 0.035 Uiso 1 1 calc R . .
H5B H 0.4190 0.7226 0.0238 0.035 Uiso 1 1 calc R . .
O3 O 0.1916(4) 1.2381(4) 0.4451(3) 0.0271(6) Uani 1 1 d . . .
H3A H 0.1651 1.3117 0.3500 0.041 Uiso 1 1 d R . .
H3B H 0.3499 1.1726 0.4504 0.041 Uiso 1 1 d R . .
O4 O 0.1237(4) 0.9020(4) 0.7058(3) 0.0269(5) Uani 1 1 d . . .
H4A H 0.0591 0.7881 0.7571 0.040 Uiso 1 1 d R . .
H4B H 0.0819 1.0190 0.7566 0.040 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
Zn1 O1 2.074(2) 2_576 ?
Zn1 O1 2.074(2) . ?
Zn1 O4 2.128(2) . ?
Zn1 O4 2.128(2) 2_576 ?
Zn1 O3 2.138(2) 2_576 ?
Zn1 O3 2.138(2) . ?
O1 C2 1.265(4) . ?
O2 C2 1.259(4) . ?
N1 C3 1.324(4) . ?
N1 N2 1.370(4) . ?
N2 N3 1.288(4) . ?
N3 N4 1.367(4) . ?
N4 C3 1.351(4) . ?
N4 C1 1.452(4) . ?
C1 C2 1.527(5) . ?
C3 N5 1.344(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
O3 H3A 0.9600 . ?
O3 H3B 0.9600 . ?
O4 H4A 0.9600 . ?
O4 H4B 0.9600 . ?

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
O1 Zn1 O1 180.00(13) 2_576 . ?
O1 Zn1 O4 92.70(10) 2_576 . ?
O1 Zn1 O4 87.30(10) . . ?
O1 Zn1 O4 87.30(10) 2_576 2_576 ?
O1 Zn1 O4 92.70(10) . 2_576 ?
O4 Zn1 O4 180.0 . 2_576 ?
O1 Zn1 O3 92.67(10) 2_576 2_576 ?
O1 Zn1 O3 87.33(10) . 2_576 ?
O4 Zn1 O3 88.02(10) . 2_576 ?
O4 Zn1 O3 91.98(10) 2_576 2_576 ?
O1 Zn1 O3 87.33(10) 2_576 . ?
O1 Zn1 O3 92.67(10) . . ?
O4 Zn1 O3 91.98(10) . . ?
O4 Zn1 O3 88.02(10) 2_576 . ?
O3 Zn1 O3 180.000(1) 2_576 . ?
C2 O1 Zn1 128.0(2) . . ?
C3 N1 N2 105.1(3) . . ?
N3 N2 N1 111.9(3) . . ?
N2 N3 N4 106.1(3) . . ?
C3 N4 N3 107.9(3) . . ?
C3 N4 C1 128.6(3) . . ?
N3 N4 C1 122.5(3) . . ?
N4 C1 C2 112.3(3) . . ?
O2 C2 O1 125.2(3) . . ?
O2 C2 C1 120.5(3) . . ?
O1 C2 C1 114.3(3) . . ?
N1 C3 N5 126.9(3) . . ?
N1 C3 N4 109.0(3) . . ?
N5 C3 N4 124.1(3) . . ?
C3 N5 H5A 120.0 . . ?
C3 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
Zn1 O3 H3A 109.4 . . ?
Zn1 O3 H3B 109.4 . . ?
H3A O3 H3B 109.5 . . ?
Zn1 O4 H4A 109.5 . . ?
Zn1 O4 H4B 109.4 . . ?
H4A O4 H4B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1047133'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 N10 O4 Zn'
_chemical_formula_sum            'C64 H48 N40 O16 S0 Zn4'
_chemical_formula_weight         1894.98

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   22.524(4)
_cell_length_b                   8.6370(17)
_cell_length_c                   9.758(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.25(3)
_cell_angle_gamma                90.00
_cell_volume                     1744.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_T_max  0.7787
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8640
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2004
_reflns_number_gt                1502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0375P)²+4.5974P] 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         2004
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.0000 0.45356(8) -0.2500 0.0226(2) Uani 1 2 d S . .
O1 O 0.01661(12) 0.2792(3) -0.0892(3) 0.0277(6) Uani 1 1 d . . .
O2 O -0.01607(12) 0.3725(3) 0.0843(3) 0.0281(6) Uani 1 1 d . . .
N1 N 0.16701(15) 0.1562(4) 0.1559(4) 0.0301(8) Uani 1 1 d . . .
N2 N 0.10766(15) 0.0978(4) 0.1093(4) 0.0259(8) Uani 1 1 d . . .
N3 N 0.09749(16) -0.0195(4) 0.0179(4) 0.0344(9) Uani 1 1 d . . .
N4 N 0.15242(16) -0.0443(4) 0.0017(4) 0.0359(9) Uani 1 1 d . . .
N5 N 0.39571(14) 0.0569(4) 0.1828(3) 0.0264(7) Uani 1 1 d . . .
C1 C 0.01665(17) 0.2844(4) 0.0393(4) 0.0232(8) Uani 1 1 d . . .
C2 C 0.05696(18) 0.1622(5) 0.1501(4) 0.0285(9) Uani 1 1 d . . .
H2A H 0.0765 0.2084 0.2485 0.034 Uiso 1 1 calc R . .
H2B H 0.0288 0.0792 0.1548 0.034 Uiso 1 1 calc R . .
C3 C 0.19373(17) 0.0637(4) 0.0870(4) 0.0245(9) Uani 1 1 d . . .
C4 C 0.26261(18) 0.0690(5) 0.1116(4) 0.0252(9) Uani 1 1 d . . .
C5 C 0.30409(19) 0.1764(5) 0.2070(5) 0.0323(10) Uani 1 1 d . . .
H5 H 0.2882 0.2545 0.2489 0.039 Uiso 1 1 calc R . .
C6 C 0.36952(19) 0.1660(5) 0.2394(5) 0.0318(10) Uani 1 1 d . . .
H6 H 0.3969 0.2387 0.3039 0.038 Uiso 1 1 calc R . .
C7 C 0.35449(19) -0.0405(5) 0.0838(4) 0.0335(10) Uani 1 1 d . . .
H7 H 0.3711 -0.1133 0.0382 0.040 Uiso 1 1 calc R . .
C8 C 0.28865(19) -0.0382(5) 0.0460(5) 0.0359(10) Uani 1 1 d . . .
H8 H 0.2620 -0.1084 -0.0232 0.043 Uiso 1 1 calc 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
Zn1 O1 2.099(3) 2_554 ?
Zn1 O1 2.099(3) . ?
Zn1 O2 2.131(3) 5_565 ?
Zn1 O2 2.131(3) 6_565 ?
Zn1 N5 2.177(3) 7 ?
Zn1 N5 2.177(3) 8_455 ?
O1 C1 1.255(4) . ?
O2 C1 1.253(4) . ?
O2 Zn1 2.131(3) 5_565 ?
N1 C3 1.331(5) . ?
N1 N2 1.330(4) . ?
N2 N3 1.309(5) . ?
N2 C2 1.460(4) . ?
N3 N4 1.325(4) . ?
N4 C3 1.348(5) . ?
N5 C6 1.340(5) . ?
N5 C7 1.340(5) . ?
N5 Zn1 2.177(3) 7 ?
C1 C2 1.527(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.474(5) . ?
C4 C8 1.381(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 H8 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
O1 Zn1 O1 88.31(15) 2_554 . ?
O1 Zn1 O2 178.82(11) 2_554 5_565 ?
O1 Zn1 O2 90.69(10) . 5_565 ?
O1 Zn1 O2 90.69(10) 2_554 6_565 ?
O1 Zn1 O2 178.82(11) . 6_565 ?
O2 Zn1 O2 90.32(15) 5_565 6_565 ?
O1 Zn1 N5 92.75(11) 2_554 7 ?
O1 Zn1 N5 83.81(11) . 7 ?
O2 Zn1 N5 87.77(11) 5_565 7 ?
O2 Zn1 N5 95.61(11) 6_565 7 ?
O1 Zn1 N5 83.81(11) 2_554 8_455 ?
O1 Zn1 N5 92.75(11) . 8_455 ?
O2 Zn1 N5 95.61(11) 5_565 8_455 ?
O2 Zn1 N5 87.77(11) 6_565 8_455 ?
N5 Zn1 N5 175.22(18) 7 8_455 ?
C1 O1 Zn1 130.6(3) . . ?
C1 O2 Zn1 138.3(2) . 5_565 ?
C3 N1 N2 101.2(3) . . ?
N3 N2 N1 114.1(3) . . ?
N3 N2 C2 122.4(3) . . ?
N1 N2 C2 123.4(3) . . ?
N2 N3 N4 106.6(3) . . ?
N3 N4 C3 105.3(3) . . ?
C6 N5 C7 116.5(3) . . ?
C6 N5 Zn1 120.2(3) . 7 ?
C7 N5 Zn1 123.3(3) . 7 ?
O2 C1 O1 127.1(4) . . ?
O2 C1 C2 116.1(3) . . ?
O1 C1 C2 116.6(3) . . ?
N2 C2 C1 112.4(3) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 N4 112.8(3) . . ?
N1 C3 C4 123.8(3) . . ?
N4 C3 C4 123.2(3) . . ?
C8 C4 C5 117.6(4) . . ?
C8 C4 C3 121.1(4) . . ?
C5 C4 C3 121.2(3) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N5 C6 C5 123.7(4) . . ?
N5 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N5 C7 C8 123.3(4) . . ?
N5 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C4 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C4 C8 H8 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1047134'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C6 H8 N9 O6 Zn, 3(H2 O)'
_chemical_formula_sum            'C6 H14 N9 O9 Zn'
_chemical_formula_weight         421.65

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1851(18)
_cell_length_b                   9.2931(19)
_cell_length_c                   11.060(2)
_cell_angle_alpha                107.50(3)
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                118.39(3)
_cell_volume                     759.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_T_max  0.7290
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Rigaku mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7958
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3464
_reflns_number_gt                1920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Zn1 Zn -0.11110(10) 0.02529(11) 0.28677(8) 0.0238(3) Uani 1 1 d . . .
O1 O -0.0331(7) 0.4201(7) 0.3156(5) 0.0421(14) Uani 1 1 d . . .
O2 O 0.0207(4) 0.2107(4) 0.2110(3) 0.0372(13) Uani 1 1 d . . .
O3 O -0.2388(4) -0.1712(4) 0.3652(3) 0.0311(12) Uani 1 1 d R . .
H3C H -0.2155 -0.1546 0.4462 0.047 Uiso 1 1 d R . .
H3D H -0.2560 -0.2726 0.3200 0.047 Uiso 1 1 d R . .
O4 O -0.0594(4) 0.2229(4) 0.4659(3) 0.0322(12) Uani 1 1 d R . .
H4A H -0.0695 0.3125 0.4825 0.048 Uiso 1 1 d R . .
H4B H -0.0707 0.1927 0.5314 0.048 Uiso 1 1 d R . .
N1 N 0.3626(7) 0.0235(7) -0.2036(5) 0.0256(14) Uani 1 1 d . . .
N2 N 0.4262(7) -0.0702(8) -0.2670(6) 0.0301(14) Uani 1 1 d . . .
N3 N 0.5803(7) -0.0006(8) -0.1922(6) 0.0271(14) Uani 1 1 d . . .
N4 N 0.6273(8) 0.1375(8) -0.0794(6) 0.0339(15) Uani 1 1 d . . .
N5 N 0.4778(7) 0.2704(8) 0.0096(6) 0.0326(15) Uani 1 1 d . . .
N6 N 0.3288(8) 0.4011(8) 0.1030(6) 0.0319(15) Uani 1 1 d . . .
N7 N 0.1718(8) 0.3705(7) 0.0573(6) 0.0289(14) Uani 1 1 d . . .
N8 N 0.0854(8) 0.2442(8) -0.0603(6) 0.0319(15) Uani 1 1 d . . .
N9 N 0.1881(8) 0.1847(8) -0.0987(6) 0.0311(14) Uani 1 1 d . . .
C1 C 0.4885(9) 0.1468(9) -0.0902(7) 0.0276(16) Uani 1 1 d . . .
C2 C 0.3363(9) 0.2839(9) 0.0027(7) 0.0258(16) Uani 1 1 d . . .
C3 C 0.0905(10) 0.4455(10) 0.1393(7) 0.0366(19) Uani 1 1 d . . .
H3A H -0.0029 0.4374 0.0829 0.044 Uiso 1 1 calc R . .
H3B H 0.1743 0.5705 0.1925 0.044 Uiso 1 1 calc R . .
C4 C 0.0187(9) 0.3497(10) 0.2313(6) 0.0269(16) Uani 1 1 d . . .
C6 C 0.7944(4) 0.0230(4) -0.3190(4) 0.0267(16) Uani 1 1 d . . .
O9 O 0.7335(4) 0.4984(4) 0.2402(4) 0.079(2) Uani 1 1 d R . .
H9A H 0.6936 0.4523 0.1566 0.119 Uiso 1 1 d R . .
H9B H 0.7878 0.4530 0.2610 0.119 Uiso 1 1 d R . .
O7 O -0.5415(4) -0.2340(4) 0.4059(4) 0.0690(19) Uani 1 1 d R . .
H7A H -0.5982 -0.1832 0.4165 0.103 Uiso 1 1 d R . .
H7B H -0.5620 -0.2873 0.3231 0.103 Uiso 1 1 d R . .
O8 O 0.3459(4) 0.4971(4) 0.4968(4) 0.097(3) Uani 1 1 d R . .
H8A H 0.2811 0.4143 0.4220 0.146 Uiso 1 1 d R . .
H8B H 0.3057 0.5640 0.5181 0.146 Uiso 1 1 d R . .
C5 C 0.6936(10) -0.0634(10) -0.2339(8) 0.0352(18) Uani 1 1 d . . .
H5A H 0.6244 -0.1914 -0.2831 0.042 Uiso 1 1 calc R . .
H5B H 0.7741 -0.0389 -0.1560 0.042 Uiso 1 1 calc R . .
O5 O 0.8873(6) -0.0358(7) -0.3619(5) 0.0357(13) Uani 1 1 d . . .
O6 O 0.7760(7) 0.1349(7) -0.3457(5) 0.0418(14) Uani 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
Zn1 O2 2.052(3) . ?
Zn1 O4 2.080(3) . ?
Zn1 O5 2.089(5) 2_655 ?
Zn1 O3 2.138(3) . ?
Zn1 N9 2.145(6) 2 ?
Zn1 N1 2.177(5) 2 ?
O1 C4 1.241(8) . ?
O2 C4 1.252(7) . ?
O3 H3C 0.8494 . ?
O3 H3D 0.8508 . ?
O4 H4A 0.8494 . ?
O4 H4B 0.8502 . ?
N1 N2 1.336(7) . ?
N1 C1 1.351(8) . ?
N1 Zn1 2.177(5) 2 ?
N2 N3 1.301(8) . ?
N3 N4 1.341(8) . ?
N3 C5 1.464(8) . ?
N4 C1 1.315(9) . ?
N5 C2 1.361(9) . ?
N5 C1 1.383(9) . ?
N6 C2 1.334(8) . ?
N6 N7 1.342(8) . ?
N7 N8 1.304(8) . ?
N7 C3 1.452(8) . ?
N8 N9 1.344(8) . ?
N9 C2 1.363(9) . ?
N9 Zn1 2.145(6) 2 ?
C3 C4 1.541(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 O6 1.241(6) . ?
C6 O5 1.271(5) . ?
C6 C5 1.517(8) . ?
O9 H9A 0.8493 . ?
O9 H9B 0.8471 . ?
O7 H7A 0.8487 . ?
O7 H7B 0.8518 . ?
O8 H8A 0.8488 . ?
O8 H8B 0.8517 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O5 Zn1 2.089(5) 2_655 ?

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 Zn1 O4 91.61(12) . . ?
O2 Zn1 O5 91.58(17) . 2_655 ?
O4 Zn1 O5 89.39(16) . 2_655 ?
O2 Zn1 O3 177.15(16) . . ?
O4 Zn1 O3 89.55(11) . . ?
O5 Zn1 O3 85.83(17) 2_655 . ?
O2 Zn1 N9 90.07(18) . 2 ?
O4 Zn1 N9 174.86(18) . 2 ?
O5 Zn1 N9 95.4(2) 2_655 2 ?
O3 Zn1 N9 88.99(18) . 2 ?
O2 Zn1 N1 94.73(17) . 2 ?
O4 Zn1 N1 94.83(16) . 2 ?
O5 Zn1 N1 172.3(2) 2_655 2 ?
O3 Zn1 N1 87.76(17) . 2 ?
N9 Zn1 N1 80.2(2) 2 2 ?
C4 O2 Zn1 124.9(4) . . ?
Zn1 O3 H3C 125.3 . . ?
Zn1 O3 H3D 113.9 . . ?
H3C O3 H3D 107.7 . . ?
Zn1 O4 H4A 130.8 . . ?
Zn1 O4 H4B 116.1 . . ?
H4A O4 H4B 107.7 . . ?
N2 N1 C1 104.9(5) . . ?
N2 N1 Zn1 122.9(4) . 2 ?
C1 N1 Zn1 132.2(4) . 2 ?
N3 N2 N1 106.4(5) . . ?
N2 N3 N4 114.2(6) . . ?
N2 N3 C5 121.7(6) . . ?
N4 N3 C5 124.0(6) . . ?
C1 N4 N3 101.2(6) . . ?
C2 N5 C1 122.9(6) . . ?
C2 N6 N7 102.1(6) . . ?
N8 N7 N6 114.3(5) . . ?
N8 N7 C3 121.5(6) . . ?
N6 N7 C3 123.2(6) . . ?
N7 N8 N9 106.2(6) . . ?
N8 N9 C2 105.9(5) . . ?
N8 N9 Zn1 122.5(5) . 2 ?
C2 N9 Zn1 131.7(5) . 2 ?
N4 C1 N1 113.4(6) . . ?
N4 C1 N5 121.1(6) . . ?
N1 C1 N5 125.5(6) . . ?
N6 C2 N5 121.1(6) . . ?
N6 C2 N9 111.6(6) . . ?
N5 C2 N9 127.3(6) . . ?
N7 C3 C4 112.5(6) . . ?
N7 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N7 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 O2 128.5(6) . . ?
O1 C4 C3 116.0(6) . . ?
O2 C4 C3 115.6(6) . . ?
O6 C6 O5 125.8(4) . . ?
O6 C6 C5 119.9(4) . . ?
O5 C6 C5 114.2(4) . . ?
H9A O9 H9B 108.0 . . ?
H7A O7 H7B 107.7 . . ?
H8A O8 H8B 107.6 . . ?
N3 C5 C6 113.0(5) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 O5 Zn1 138.1(4) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1047135'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C30 H42 N24 O24 Zn3, 2(C2 H6 O), 2(C H3 O), 4(H2 O)'
_chemical_formula_sum            'C36 H68 N24 O32 Zn3'
_chemical_formula_weight         1545.25

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5225(17)
_cell_length_b                   13.641(3)
_cell_length_c                   14.685(3)
_cell_angle_alpha                65.49(3)
_cell_angle_beta                 77.19(3)
_cell_angle_gamma                79.62(3)
_cell_volume                     1507.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_process_details   ?

_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  'Rigaku mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12804
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5284
_reflns_number_gt                3652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0965P)²+7.1830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5284
_refine_ls_number_parameters     431
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2186
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.30508(12) 0.75778(8) 0.31811(7) 0.0325(3) Uani 1 1 d . . .
Zn2 Zn 0.0000 1.0000 0.0000 0.0310(4) Uani 1 2 d S . .
C1 C 0.3614(11) 1.4936(6) -0.0638(6) 0.0311(13) Uani 1 1 d U . .
H1A H 0.4467 1.4836 -0.1121 0.037 Uiso 1 1 calc R . .
C2 C 0.2976(10) 1.5982(6) -0.0707(6) 0.0292(13) Uani 1 1 d U . .
C3 C 0.1687(10) 1.6131(7) 0.0022(6) 0.0313(13) Uani 1 1 d U . .
H3A H 0.1265 1.6826 -0.0026 0.038 Uiso 1 1 calc R . .
C4 C 0.1049(10) 1.5232(6) 0.0815(6) 0.0294(13) Uani 1 1 d U . .
C5 C 0.1682(10) 1.4191(6) 0.0879(6) 0.0310(13) Uani 1 1 d U . .
H5A H 0.1242 1.3592 0.1406 0.037 Uiso 1 1 calc R . .
C6 C 0.2952(10) 1.4044(6) 0.0166(6) 0.0297(13) Uani 1 1 d U . .
C7 C 0.3655(11) 1.6921(6) -0.1544(6) 0.0323(14) Uani 1 1 d U . .
C8 C -0.0316(11) 1.5381(6) 0.1566(6) 0.0323(14) Uani 1 1 d U . .
C9 C 0.3608(10) 1.2937(6) 0.0247(6) 0.0301(14) Uani 1 1 d U . .
C10 C 0.4035(10) 1.0136(6) 0.1389(6) 0.0321(17) Uani 1 1 d U . .
H10A H 0.3940 1.0012 0.2098 0.039 Uiso 1 1 calc R . .
H10B H 0.5036 0.9745 0.1203 0.039 Uiso 1 1 calc R . .
C11 C 0.2613(10) 0.9711(6) 0.1243(6) 0.0266(16) Uani 1 1 d U . .
C12 C -0.3404(11) 1.4550(7) 0.3660(6) 0.0392(19) Uani 1 1 d U . .
H12A H -0.3847 1.4003 0.3558 0.047 Uiso 1 1 calc R . .
H12B H -0.4289 1.5076 0.3749 0.047 Uiso 1 1 calc R . .
C13 C -0.2637(12) 1.4015(8) 0.4621(7) 0.046(2) Uani 1 1 d U . .
C14 C 0.6108(15) 1.8291(10) -0.3817(8) 0.070(3) Uani 1 1 d U . .
H14A H 0.7101 1.7811 -0.3798 0.084 Uiso 1 1 calc R . .
H14B H 0.6379 1.9009 -0.3966 0.084 Uiso 1 1 calc R . .
C15 C 0.516(2) 1.8327(11) -0.4673(9) 0.077(3) Uani 1 1 d U . .
C18 C 0.927(3) 0.2072(18) 0.318(2) 0.215(10) Uani 1 1 d U . .
H18A H 0.9049 0.2533 0.2508 0.322 Uiso 1 1 calc R . .
H18B H 1.0171 0.2306 0.3302 0.322 Uiso 1 1 calc R . .
H18C H 0.8339 0.2111 0.3669 0.322 Uiso 1 1 calc R . .
C16 C 0.7783(19) 0.8627(13) 0.2974(11) 0.089(4) Uani 1 1 d . . .
H16A H 0.8386 0.7996 0.2888 0.133 Uiso 1 1 calc R . .
H16B H 0.7474 0.9131 0.2340 0.133 Uiso 1 1 calc R . .
H16C H 0.6831 0.8420 0.3473 0.133 Uiso 1 1 calc R . .
C17 C 0.969(4) 0.089(2) 0.325(2) 0.219(10) Uani 1 1 d U . .
H17A H 0.8803 0.0742 0.3032 0.263 Uiso 1 1 calc R . .
H17B H 1.0625 0.0912 0.2735 0.263 Uiso 1 1 calc R . .
N1 N 0.4779(10) 1.6860(6) -0.2311(6) 0.044(2) Uani 1 1 d . . .
N2 N 0.5033(10) 1.7897(6) -0.2846(6) 0.048(2) Uani 1 1 d . . .
N3 N 0.4163(11) 1.8561(6) -0.2449(6) 0.046(2) Uani 1 1 d . . .
N4 N 0.3265(10) 1.7953(6) -0.1609(5) 0.0400(19) Uani 1 1 d . . .
N5 N -0.0951(10) 1.6346(6) 0.1616(6) 0.0398(18) Uani 1 1 d . . .
N6 N -0.2172(9) 1.6143(6) 0.2381(6) 0.0392(18) Uani 1 1 d . . .
N7 N -0.2238(9) 1.5095(6) 0.2752(5) 0.0368(18) Uani 1 1 d . . .
N8 N -0.1135(9) 1.4585(6) 0.2286(5) 0.0349(17) Uani 1 1 d . . .
N9 N 0.3172(9) 1.2055(5) 0.1033(5) 0.0315(16) Uani 1 1 d . . .
N10 N 0.4081(9) 1.1285(5) 0.0773(5) 0.0296(16) Uani 1 1 d . . .
N11 N 0.5034(10) 1.1647(6) -0.0110(6) 0.0388(18) Uani 1 1 d . . .
N12 N 0.4746(10) 1.2723(5) -0.0467(5) 0.0387(18) Uani 1 1 d . . .
O1 O 0.2293(8) 0.8764(5) 0.1867(5) 0.0422(11) Uani 1 1 d U . .
O2 O 0.1899(8) 1.0286(5) 0.0525(5) 0.0409(12) Uani 1 1 d U . .
O12 O -0.1668(8) 1.0177(5) 0.1204(5) 0.0495(14) Uani 1 1 d U . .
H12C H -0.2412 1.0335 0.0821 0.074 Uiso 1 1 d R . .
H12D H -0.1673 1.0810 0.1184 0.074 Uiso 1 1 d R . .
O11 O 0.0483(8) 0.8347(5) 0.0812(5) 0.0437(13) Uani 1 1 d U . .
H11B H 0.0830 0.8253 0.1346 0.066 Uiso 1 1 d R . .
H11C H -0.0389 0.8049 0.0977 0.066 Uiso 1 1 d R . .
O9 O 0.0645(9) 0.7158(6) 0.3597(5) 0.0594(15) Uani 1 1 d U . .
H9A H 0.0260 0.7552 0.3931 0.089 Uiso 1 1 d R . .
H9B H 0.0635 0.6489 0.3979 0.089 Uiso 1 1 d R . .
O8 O 0.2659(11) 0.8712(6) 0.3822(6) 0.0709(17) Uani 1 1 d U . .
H8A H 0.3538 0.8981 0.3721 0.106 Uiso 1 1 d R . .
H8B H 0.2538 0.8213 0.4413 0.106 Uiso 1 1 d R . .
O7 O 0.5460(9) 0.7872(6) 0.2771(6) 0.0716(18) Uani 1 1 d U . .
H7B H 0.5823 0.7823 0.2202 0.107 Uiso 1 1 d R . .
H7A H 0.5903 0.7268 0.3139 0.107 Uiso 1 1 d R . .
O3 O -0.1124(10) 1.3930(8) 0.4519(6) 0.082(2) Uani 1 1 d U . .
O4 O -0.3597(8) 1.3638(6) 0.5423(5) 0.0504(17) Uani 1 1 d U . .
O5 O 0.3874(19) 1.8261(11) -0.4528(8) 0.127(4) Uani 1 1 d U . .
O6 O 0.6148(19) 1.8651(12) -0.5499(10) 0.162(4) Uani 1 1 d U . .
O13 O 0.1698(12) 0.4850(7) 0.3537(7) 0.089(2) Uani 1 1 d U . .
H13A H 0.1062 0.4431 0.3546 0.134 Uiso 1 1 d R . .
H13B H 0.2670 0.4615 0.3381 0.134 Uiso 1 1 d R . .
O14 O 0.6955(13) 0.6250(8) 0.4800(8) 0.107(3) Uani 1 1 d U . .
H14C H 0.7568 0.6685 0.4786 0.160 Uiso 1 1 d R . .
H14E H 0.7527 0.5740 0.4654 0.160 Uiso 1 1 d R . .
O16 O 1.001(2) -0.0012(14) 0.4087(13) 0.179(6) Uani 1 1 d U . .
H16D H 1.0106 -0.0770 0.4248 0.269 Uiso 1 1 d R . .
O10 O 0.3645(9) 0.6441(5) 0.2500(5) 0.0528(14) Uani 1 1 d U . .
H10C H 0.4642 0.6440 0.2242 0.079 Uiso 1 1 d R . .
H10D H 0.3080 0.6615 0.2036 0.079 Uiso 1 1 d R . .
O15 O 0.8736(17) 0.9111(12) 0.3295(11) 0.148(5) Uani 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
Zn1 O8 2.068(8) . ?
Zn1 O7 2.071(8) . ?
Zn1 O1 2.085(6) . ?
Zn1 O10 2.108(7) . ?
Zn1 O9 2.117(7) . ?
Zn1 O4 2.120(6) 2_576 ?
Zn2 O11 2.080(6) 2_575 ?
Zn2 O11 2.080(6) . ?
Zn2 O12 2.079(7) . ?
Zn2 O12 2.079(7) 2_575 ?
Zn2 O2 2.097(6) . ?
Zn2 O2 2.097(6) 2_575 ?
C1 C6 1.397(11) . ?
C1 C2 1.403(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.405(12) . ?
C2 C7 1.460(11) . ?
C3 C4 1.390(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(11) . ?
C4 C8 1.464(12) . ?
C5 C6 1.378(12) . ?
C5 H5A 0.9300 . ?
C6 C9 1.478(11) . ?
C7 N1 1.328(11) . ?
C7 N4 1.354(11) . ?
C8 N8 1.334(10) . ?
C8 N5 1.355(11) . ?
C9 N9 1.318(10) . ?
C9 N12 1.352(11) . ?
C10 N10 1.452(10) . ?
C10 C11 1.524(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.235(9) . ?
C11 O1 1.270(9) . ?
C12 N7 1.474(11) . ?
C12 C13 1.527(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O4 1.242(11) . ?
C13 O3 1.254(12) . ?
C14 N2 1.458(13) . ?
C14 C15 1.62(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O5 1.085(18) . ?
C15 O6 1.268(16) . ?
C18 C17 1.54(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 O15 1.393(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O16 1.37(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N1 N2 1.333(10) . ?
N2 N3 1.308(11) . ?
N3 N4 1.326(10) . ?
N5 N6 1.323(10) . ?
N6 N7 1.310(10) . ?
N7 N8 1.307(10) . ?
N9 N10 1.326(9) . ?
N10 N11 1.315(10) . ?
N11 N12 1.333(10) . ?
O12 H12C 0.8800 . ?
O12 H12D 0.8500 . ?
O11 H11B 0.8504 . ?
O11 H11C 0.8503 . ?
O9 H9A 0.8505 . ?
O9 H9B 0.8498 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8499 . ?
O7 H7B 0.8498 . ?
O7 H7A 0.8500 . ?
O4 Zn1 2.120(6) 2_576 ?
O13 H13A 0.8496 . ?
O13 H13B 0.8500 . ?
O14 H14C 0.8499 . ?
O14 H14E 0.8502 . ?
O16 H16D 0.9525 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8501 . ?

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
O8 Zn1 O7 87.9(4) . . ?
O8 Zn1 O1 89.7(3) . . ?
O7 Zn1 O1 96.4(3) . . ?
O8 Zn1 O10 175.5(3) . . ?
O7 Zn1 O10 87.6(3) . . ?
O1 Zn1 O10 91.1(3) . . ?
O8 Zn1 O9 96.2(3) . . ?
O7 Zn1 O9 175.6(3) . . ?
O1 Zn1 O9 85.5(3) . . ?
O10 Zn1 O9 88.4(3) . . ?
O8 Zn1 O4 89.3(3) . 2_576 ?
O7 Zn1 O4 88.7(3) . 2_576 ?
O1 Zn1 O4 174.8(3) . 2_576 ?
O10 Zn1 O4 90.4(3) . 2_576 ?
O9 Zn1 O4 89.5(3) . 2_576 ?
O11 Zn2 O11 180.0(2) 2_575 . ?
O11 Zn2 O12 87.7(3) 2_575 . ?
O11 Zn2 O12 92.3(3) . . ?
O11 Zn2 O12 92.3(3) 2_575 2_575 ?
O11 Zn2 O12 87.7(3) . 2_575 ?
O12 Zn2 O12 180.000(1) . 2_575 ?
O11 Zn2 O2 90.6(2) 2_575 . ?
O11 Zn2 O2 89.4(2) . . ?
O12 Zn2 O2 91.5(3) . . ?
O12 Zn2 O2 88.5(3) 2_575 . ?
O11 Zn2 O2 89.4(2) 2_575 2_575 ?
O11 Zn2 O2 90.6(2) . 2_575 ?
O12 Zn2 O2 88.5(3) . 2_575 ?
O12 Zn2 O2 91.5(3) 2_575 2_575 ?
O2 Zn2 O2 180.000(1) . 2_575 ?
C6 C1 C2 119.1(8) . . ?
C6 C1 H1A 120.4 . . ?
C2 C1 H1A 120.4 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 C7 119.8(7) . . ?
C1 C2 C7 119.7(8) . . ?
C2 C3 C4 119.4(8) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 C8 120.2(7) . . ?
C3 C4 C8 119.8(7) . . ?
C4 C5 C6 120.6(8) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 C9 119.8(7) . . ?
C1 C6 C9 119.7(8) . . ?
N1 C7 N4 112.0(7) . . ?
N1 C7 C2 123.9(8) . . ?
N4 C7 C2 124.1(8) . . ?
N8 C8 N5 110.3(8) . . ?
N8 C8 C4 124.6(8) . . ?
N5 C8 C4 125.0(7) . . ?
N9 C9 N12 112.8(7) . . ?
N9 C9 C6 123.6(8) . . ?
N12 C9 C6 123.6(7) . . ?
N10 C10 C11 110.9(6) . . ?
N10 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N10 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 O1 125.3(8) . . ?
O2 C11 C10 118.5(7) . . ?
O1 C11 C10 116.2(7) . . ?
N7 C12 C13 112.5(7) . . ?
N7 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N7 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 O3 126.9(9) . . ?
O4 C13 C12 115.2(8) . . ?
O3 C13 C12 117.7(8) . . ?
N2 C14 C15 107.3(10) . . ?
N2 C14 H14A 110.1 . . ?
C15 C14 H14A 110.3 . . ?
N2 C14 H14B 110.2 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.5 . . ?
O5 C15 O6 130.9(18) . . ?
O5 C15 C14 122.2(12) . . ?
O6 C15 C14 105.3(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 110.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O15 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O16 C17 C18 128(3) . . ?
O16 C17 H17A 104.2 . . ?
C18 C17 H17A 104.6 . . ?
O16 C17 H17B 106.8 . . ?
C18 C17 H17B 105.8 . . ?
H17A C17 H17B 105.9 . . ?
C7 N1 N2 101.7(7) . . ?
N3 N2 N1 114.2(8) . . ?
N3 N2 C14 121.5(8) . . ?
N1 N2 C14 124.2(9) . . ?
N2 N3 N4 106.1(7) . . ?
N3 N4 C7 106.0(7) . . ?
N6 N5 C8 106.7(7) . . ?
N5 N6 N7 105.7(7) . . ?
N6 N7 N8 114.3(7) . . ?
N6 N7 C12 121.7(8) . . ?
N8 N7 C12 123.9(7) . . ?
N7 N8 C8 103.0(7) . . ?
C9 N9 N10 101.7(7) . . ?
N11 N10 N9 114.3(6) . . ?
N11 N10 C10 121.9(7) . . ?
N9 N10 C10 123.8(7) . . ?
N10 N11 N12 105.8(7) . . ?
N11 N12 C9 105.4(7) . . ?
C11 O1 Zn1 138.2(5) . . ?
C11 O2 Zn2 131.3(5) . . ?
Zn2 O12 H12C 87.0 . . ?
Zn2 O12 H12D 109.1 . . ?
H12C O12 H12D 97.2 . . ?
Zn2 O11 H11B 108.8 . . ?
Zn2 O11 H11C 108.8 . . ?
H11B O11 H11C 109.5 . . ?
Zn1 O9 H9A 98.0 . . ?
Zn1 O9 H9B 109.5 . . ?
H9A O9 H9B 111.2 . . ?
Zn1 O8 H8A 109.2 . . ?
Zn1 O8 H8B 90.6 . . ?
H8A O8 H8B 108.8 . . ?
Zn1 O7 H7B 108.7 . . ?
Zn1 O7 H7A 100.9 . . ?
H7B O7 H7A 97.3 . . ?
C13 O4 Zn1 127.2(6) . 2_576 ?
H13A O13 H13B 109.5 . . ?
H14C O14 H14E 109.5 . . ?
C17 O16 H16D 134.5 . . ?
Zn1 O10 H10C 109.1 . . ?
Zn1 O10 H10D 109.4 . . ?
H10C O10 H10D 109.5 . . ?

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
C6 C1 C2 C3 -0.1(12) . . . . ?
C6 C1 C2 C7 -179.9(7) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C7 C2 C3 C4 179.9(7) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C2 C3 C4 C8 -178.7(7) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C8 C4 C5 C6 179.0(8) . . . . ?
C4 C5 C6 C1 -0.8(12) . . . . ?
C4 C5 C6 C9 179.9(7) . . . . ?
C2 C1 C6 C5 0.4(12) . . . . ?
C2 C1 C6 C9 179.7(7) . . . . ?
C3 C2 C7 N1 -174.2(8) . . . . ?
C1 C2 C7 N1 5.7(13) . . . . ?
C3 C2 C7 N4 8.8(13) . . . . ?
C1 C2 C7 N4 -171.3(8) . . . . ?
C5 C4 C8 N8 -6.2(13) . . . . ?
C3 C4 C8 N8 172.1(8) . . . . ?
C5 C4 C8 N5 175.3(8) . . . . ?
C3 C4 C8 N5 -6.5(13) . . . . ?
C5 C6 C9 N9 -8.0(12) . . . . ?
C1 C6 C9 N9 172.7(8) . . . . ?
C5 C6 C9 N12 173.6(8) . . . . ?
C1 C6 C9 N12 -5.7(12) . . . . ?
N10 C10 C11 O2 13.4(11) . . . . ?
N10 C10 C11 O1 -168.6(7) . . . . ?
N7 C12 C13 O4 173.1(9) . . . . ?
N7 C12 C13 O3 -12.1(14) . . . . ?
N2 C14 C15 O5 13.9(19) . . . . ?
N2 C14 C15 O6 -178.7(11) . . . . ?
N4 C7 N1 N2 -0.8(10) . . . . ?
C2 C7 N1 N2 -178.1(8) . . . . ?
C7 N1 N2 N3 0.7(11) . . . . ?
C7 N1 N2 C14 -176.0(10) . . . . ?
C15 C14 N2 N3 -98.6(11) . . . . ?
C15 C14 N2 N1 77.9(13) . . . . ?
N1 N2 N3 N4 -0.4(11) . . . . ?
C14 N2 N3 N4 176.5(10) . . . . ?
N2 N3 N4 C7 -0.1(10) . . . . ?
N1 C7 N4 N3 0.6(10) . . . . ?
C2 C7 N4 N3 177.9(8) . . . . ?
N8 C8 N5 N6 0.4(10) . . . . ?
C4 C8 N5 N6 179.1(8) . . . . ?
C8 N5 N6 N7 -0.4(9) . . . . ?
N5 N6 N7 N8 0.3(10) . . . . ?
N5 N6 N7 C12 176.5(7) . . . . ?
C13 C12 N7 N6 -99.9(10) . . . . ?
C13 C12 N7 N8 75.9(11) . . . . ?
N6 N7 N8 C8 -0.1(10) . . . . ?
C12 N7 N8 C8 -176.2(8) . . . . ?
N5 C8 N8 N7 -0.2(9) . . . . ?
C4 C8 N8 N7 -178.9(8) . . . . ?
N12 C9 N9 N10 -0.3(9) . . . . ?
C6 C9 N9 N10 -178.9(7) . . . . ?
C9 N9 N10 N11 0.4(9) . . . . ?
C9 N9 N10 C10 -178.8(7) . . . . ?
C11 C10 N10 N11 -98.3(9) . . . . ?
C11 C10 N10 N9 80.8(9) . . . . ?
N9 N10 N11 N12 -0.3(9) . . . . ?
C10 N10 N11 N12 179.0(7) . . . . ?
N10 N11 N12 C9 0.0(9) . . . . ?
N9 C9 N12 N11 0.2(10) . . . . ?
C6 C9 N12 N11 178.8(7) . . . . ?
O2 C11 O1 Zn1 -175.8(6) . . . . ?
C10 C11 O1 Zn1 6.4(13) . . . . ?
O8 Zn1 O1 C11 52.2(9) . . . . ?
O7 Zn1 O1 C11 -35.6(9) . . . . ?
O10 Zn1 O1 C11 -123.3(9) . . . . ?
O9 Zn1 O1 C11 148.4(9) . . . . ?
O4 Zn1 O1 C11 131(3) 2_576 . . . ?
O1 C11 O2 Zn2 -1.4(13) . . . . ?
C10 C11 O2 Zn2 176.3(6) . . . . ?
O11 Zn2 O2 C11 162.0(8) 2_575 . . . ?
O11 Zn2 O2 C11 -18.0(8) . . . . ?
O12 Zn2 O2 C11 74.3(8) . . . . ?
O12 Zn2 O2 C11 -105.7(8) 2_575 . . . ?
O2 Zn2 O2 C11 -79(60) 2_575 . . . ?
O3 C13 O4 Zn1 -16.0(17) . . . 2_576 ?
C12 C13 O4 Zn1 158.3(7) . . . 2_576 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.140
